Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:12 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 22 8 3 427 95 19 Max 23 9 4 432 105 22 Sum 823 313 109 15473 3647 725 bravais-lattice index = 14 lattice parameter (alat) = 5.2375 a.u. unit-cell volume = 101.5925 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 5.237518 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Pt 10.00 195.08400 Pt( 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: 15473 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 3647 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 28, 18) NL pseudopotentials 0.01 Mb ( 14, 34) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 432) G-vector shells 0.00 Mb ( 151) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 28, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 34, 2, 18) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 9.99983, renormalised to 10.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.44E-04, avg # of iterations = 2.1 total cpu time spent up to now is 6.7 secs total energy = -65.15343433 Ry Harris-Foulkes estimate = -65.19518770 Ry estimated scf accuracy < 0.06957507 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 2.0 total cpu time spent up to now is 8.7 secs total energy = -65.16972434 Ry Harris-Foulkes estimate = -65.17435538 Ry estimated scf accuracy < 0.00708636 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-05, avg # of iterations = 2.3 total cpu time spent up to now is 10.8 secs total energy = -65.17180479 Ry Harris-Foulkes estimate = -65.17184559 Ry estimated scf accuracy < 0.00015715 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 4.1 total cpu time spent up to now is 14.1 secs total energy = -65.17184546 Ry Harris-Foulkes estimate = -65.17185148 Ry estimated scf accuracy < 0.00000883 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 16.1 secs total energy = -65.17184763 Ry Harris-Foulkes estimate = -65.17184767 Ry estimated scf accuracy < 0.00000010 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-10, avg # of iterations = 4.0 total cpu time spent up to now is 19.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 459 PWs) bands (ev): 7.5966 7.5966 13.6045 13.6045 13.6045 13.6045 14.5847 14.5847 16.4158 16.4158 16.4158 16.4158 33.4044 33.4044 37.6296 37.6296 38.5294 38.5294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 450 PWs) bands (ev): 7.9237 7.9237 13.5702 13.5702 13.6812 13.6812 14.6496 14.6496 16.2973 16.2973 16.4099 16.4099 33.8874 33.8874 36.4253 36.4253 38.4507 38.4508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 459 PWs) bands (ev): 8.8133 8.8133 13.4469 13.4469 13.7973 13.7973 14.9039 14.9039 16.1052 16.1052 16.5308 16.5308 33.5873 33.5873 34.9026 34.9026 39.4485 39.4485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 456 PWs) bands (ev): 9.8660 9.8660 13.6638 13.6638 13.7555 13.7555 14.9281 14.9281 16.3996 16.3996 16.9965 16.9965 30.4424 30.4424 34.7219 34.7219 39.7530 39.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 449 PWs) bands (ev): 10.3891 10.3891 13.5864 13.5864 14.6373 14.6373 14.9741 14.9741 17.1280 17.1280 17.6907 17.6907 27.0597 27.0597 33.5829 33.5829 38.1173 38.1173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 461 PWs) bands (ev): 10.4545 10.4545 13.4544 13.4544 14.4613 14.4613 16.7972 16.7972 17.6242 17.6242 18.2122 18.2122 24.2994 24.2994 32.8741 32.8741 36.7802 36.7802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.0371 ( 450 PWs) bands (ev): 7.9237 7.9237 13.5702 13.5702 13.6812 13.6812 14.6496 14.6496 16.2973 16.2973 16.4099 16.4099 33.8874 33.8874 36.4253 36.4253 38.4507 38.4508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 451 PWs) bands (ev): 8.0339 8.0339 13.4646 13.4646 13.7867 13.7867 14.6927 14.6927 16.1393 16.1393 16.5202 16.5202 34.0717 34.0717 36.9390 36.9390 37.8066 37.8066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 462 PWs) bands (ev): 8.7468 8.7468 13.2604 13.2604 13.9432 13.9432 14.9493 14.9493 15.9055 15.9055 16.6554 16.6554 34.6868 34.6868 35.1037 35.1037 37.9738 37.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 455 PWs) bands (ev): 9.8110 9.8110 13.1859 13.1859 13.9099 13.9099 15.0743 15.0743 16.1496 16.1496 17.0554 17.0554 31.7202 31.7202 35.3188 35.3188 37.9845 37.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 449 PWs) bands (ev): 10.5579 10.5579 13.6158 13.6158 13.9387 13.9387 14.8370 14.8370 17.0878 17.0878 17.7569 17.7569 28.2650 28.2650 34.2767 34.2767 37.2031 37.2031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196 ( 447 PWs) bands (ev): 10.7077 10.7077 13.4575 13.4575 14.5100 14.5100 15.3668 15.3668 17.8745 17.8745 18.7709 18.7709 25.0314 25.0314 33.4160 33.4160 36.2698 36.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9375 0.9375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.5938 ( 451 PWs) bands (ev): 10.7132 10.7132 13.4088 13.4088 14.4540 14.4540 15.9705 15.9705 17.8338 17.8338 19.4999 19.4999 23.7974 23.7974 33.1833 33.1833 35.8198 35.8198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.4825 ( 445 PWs) bands (ev): 10.7106 10.7106 13.5167 13.5167 14.5702 14.5702 15.0208 15.0208 17.2097 17.2097 18.7022 18.7022 26.0692 26.0692 33.5933 33.5933 36.1161 36.1161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 451 PWs) bands (ev): 10.4068 10.4068 13.5308 13.5308 13.8609 13.8609 14.8918 14.8918 16.3730 16.3730 17.7640 17.7640 29.4487 29.4487 34.5116 34.5116 37.2458 37.2458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.2598 ( 461 PWs) bands (ev): 9.4515 9.4515 13.2426 13.2426 13.9086 13.9086 15.0756 15.0756 15.8452 15.8452 16.9758 16.9758 32.6947 32.6947 35.1879 35.1879 38.0744 38.0744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 461 PWs) bands (ev): 8.4462 8.4462 13.4201 13.4201 13.8224 13.8224 14.8151 14.8151 16.0406 16.0406 16.5536 16.5536 34.5574 34.5574 35.1950 35.1950 37.9190 37.9190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 459 PWs) bands (ev): 8.8133 8.8133 13.4469 13.4469 13.7973 13.7973 14.9039 14.9039 16.1052 16.1052 16.5308 16.5308 33.5873 33.5873 34.9026 34.9026 39.4485 39.4485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 462 PWs) bands (ev): 8.7468 8.7468 13.2604 13.2604 13.9432 13.9432 14.9493 14.9493 15.9055 15.9055 16.6554 16.6554 34.6868 34.6868 35.1037 35.1037 37.9738 37.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 463 PWs) bands (ev): 9.2359 9.2359 12.9116 12.9116 14.1899 14.1899 15.2527 15.2527 15.6657 15.6657 16.8402 16.8402 35.8201 35.8201 35.9930 35.9930 36.1897 36.1897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 457 PWs) bands (ev): 10.1332 10.1332 12.6148 12.6148 14.1384 14.1384 15.5146 15.5146 16.0232 16.0232 17.1893 17.1893 33.2298 33.2298 35.7424 35.7424 36.5016 36.5017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 451 PWs) bands (ev): 10.9874 10.9874 12.7197 12.7197 13.8051 13.8051 15.4012 15.4012 17.1979 17.1979 17.9103 17.9103 29.6368 29.6368 34.6882 34.6882 35.6033 35.6033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5186 0.5186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.4825 ( 445 PWs) bands (ev): 11.2587 11.2587 13.1580 13.1580 13.9068 13.9068 15.2042 15.2042 17.9837 17.9837 19.4636 19.4636 26.0455 26.0455 33.6409 33.6409 35.0521 35.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.6309 ( 451 PWs) bands (ev): 11.3351 11.3351 13.1224 13.1224 14.4721 14.4721 15.1510 15.1510 17.8770 17.8770 21.3688 21.3688 23.5669 23.5669 32.7740 32.7740 35.3160 35.3160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9258 0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.5196 ( 448 PWs) bands (ev): 11.4360 11.4360 13.2228 13.2228 14.3578 14.3578 14.9820 14.9820 17.1936 17.1936 20.4200 20.4200 25.4391 25.4391 32.3356 32.3356 35.3158 35.3158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 445 PWs) bands (ev): 11.3584 11.3584 13.2265 13.2265 13.7008 13.7008 15.0667 15.0667 16.2931 16.2931 19.1267 19.1267 28.6212 28.6212 32.6759 32.6759 35.9662 35.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 453 PWs) bands (ev): 10.5135 10.5135 12.9913 12.9913 13.8851 13.8851 15.3440 15.3440 15.5812 15.5812 17.9342 17.9342 31.3745 31.3745 33.9101 33.9101 37.4300 37.4300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1563 0.1563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.1856 ( 461 PWs) bands (ev): 9.4515 9.4515 13.2426 13.2426 13.9086 13.9086 15.0756 15.0756 15.8452 15.8452 16.9758 16.9758 32.6947 32.6947 35.1879 35.1879 38.0744 38.0744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 456 PWs) bands (ev): 9.8660 9.8660 13.6638 13.6638 13.7554 13.7554 14.9281 14.9281 16.3996 16.3996 16.9965 16.9965 30.4424 30.4424 34.7219 34.7219 39.7530 39.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 455 PWs) bands (ev): 9.8110 9.8110 13.1859 13.1859 13.9099 13.9099 15.0743 15.0743 16.1496 16.1496 17.0554 17.0554 31.7202 31.7202 35.3188 35.3188 37.9845 37.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 457 PWs) bands (ev): 10.1332 10.1332 12.6148 12.6148 14.1384 14.1384 15.5146 15.5146 16.0232 16.0232 17.1893 17.1893 33.2298 33.2298 35.7424 35.7424 36.5016 36.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 456 PWs) bands (ev): 10.6208 10.6208 12.1664 12.1664 14.5139 14.5139 16.0842 16.0842 16.2194 16.2194 17.3502 17.3502 33.1778 33.1778 35.1375 35.1375 35.7071 35.7071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 447 PWs) bands (ev): 11.1011 11.1011 11.9415 11.9415 14.6225 14.6225 16.3491 16.3491 17.1881 17.1881 17.9619 17.9619 30.7089 30.7089 33.1697 33.1697 34.3735 34.3735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0236 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.4454 ( 450 PWs) bands (ev): 11.3781 11.3781 12.1654 12.1654 14.4611 14.4611 16.1703 16.1703 18.0640 18.0640 19.7137 19.7137 27.2210 27.2210 31.9688 31.9688 33.2634 33.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.6680 ( 453 PWs) bands (ev): 11.5888 11.5888 12.6048 12.6048 14.3060 14.3060 15.9056 15.9056 17.9829 17.9829 22.4364 22.4364 24.1261 24.1261 30.6283 30.6283 33.7337 33.7337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.5567 ( 451 PWs) bands (ev): 11.9298 11.9298 12.9307 12.9307 13.9713 13.9713 15.6402 15.6402 17.3382 17.3382 21.9283 21.9283 25.5395 25.5395 29.3728 29.3728 35.5292 35.5292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 445 PWs) bands (ev): 12.1414 12.1414 13.0929 13.0929 13.4490 13.4490 15.3893 15.3893 16.6095 16.6095 20.5007 20.5007 27.9708 27.9708 29.6634 29.6634 36.2328 36.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 445 PWs) bands (ev): 11.3584 11.3584 13.2264 13.2264 13.7008 13.7008 15.0667 15.0667 16.2932 16.2932 19.1267 19.1267 28.6212 28.6212 32.6759 32.6759 35.9662 35.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 451 PWs) bands (ev): 10.4068 10.4068 13.5308 13.5308 13.8609 13.8609 14.8918 14.8918 16.3730 16.3730 17.7640 17.7640 29.4487 29.4487 34.5116 34.5116 37.2458 37.2458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.1485 ( 449 PWs) bands (ev): 10.3891 10.3891 13.5864 13.5864 14.6373 14.6373 14.9741 14.9741 17.1280 17.1280 17.6907 17.6907 27.0597 27.0597 33.5829 33.5829 38.1173 38.1173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 449 PWs) bands (ev): 10.5579 10.5579 13.6158 13.6158 13.9387 13.9387 14.8369 14.8369 17.0878 17.0878 17.7569 17.7569 28.2650 28.2650 34.2767 34.2767 37.2031 37.2031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0742 ( 451 PWs) bands (ev): 10.9874 10.9874 12.7197 12.7197 13.8051 13.8051 15.4012 15.4012 17.1979 17.1979 17.9103 17.9103 29.6368 29.6368 34.6882 34.6882 35.6033 35.6033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5184 0.5184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1856 ( 447 PWs) bands (ev): 11.1011 11.1011 11.9415 11.9415 14.6225 14.6225 16.3491 16.3491 17.1881 17.1881 17.9620 17.9620 30.7089 30.7089 33.1697 33.1697 34.3735 34.3735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0236 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2969 ( 448 PWs) bands (ev): 10.9595 10.9595 11.5338 11.5338 16.0821 16.0821 17.1807 17.1807 17.2923 17.2923 18.0762 18.0762 30.0731 30.0731 32.1393 32.1393 32.3209 32.3209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 453 PWs) bands (ev): 10.9971 10.9971 11.4556 11.4556 16.1738 16.1738 17.2478 17.2478 18.1734 18.1734 19.4810 19.4810 27.9525 27.9525 30.2640 30.2640 31.3765 31.3765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.7052 ( 453 PWs) bands (ev): 11.2203 11.2203 11.7997 11.7997 15.5292 15.5292 16.9098 16.9098 18.1990 18.1990 22.1997 22.1997 25.3500 25.3500 28.9890 28.9890 31.6001 31.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.5938 ( 444 PWs) bands (ev): 11.5980 11.5980 12.4373 12.4373 14.6239 14.6239 16.3752 16.3752 17.7301 17.7301 23.2741 23.2741 25.0634 25.0634 27.8472 27.8472 33.2646 33.2646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 451 PWs) bands (ev): 11.9298 11.9298 12.9307 12.9307 13.9713 13.9713 15.6402 15.6402 17.3382 17.3382 21.9284 21.9284 25.5395 25.5395 29.3728 29.3728 35.5292 35.5292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 448 PWs) bands (ev): 11.4360 11.4360 13.2228 13.2228 14.3579 14.3579 14.9820 14.9820 17.1936 17.1936 20.4200 20.4200 25.4391 25.4391 32.3356 32.3356 35.3158 35.3158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 445 PWs) bands (ev): 10.7106 10.7106 13.5167 13.5167 14.5702 14.5702 15.0208 15.0208 17.2097 17.2097 18.7022 18.7022 26.0692 26.0692 33.5933 33.5933 36.1161 36.1161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 461 PWs) bands (ev): 10.4545 10.4545 13.4544 13.4544 14.4612 14.4612 16.7972 16.7972 17.6242 17.6242 18.2122 18.2122 24.2994 24.2994 32.8741 32.8741 36.7802 36.7802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.0742 ( 447 PWs) bands (ev): 10.7077 10.7077 13.4575 13.4575 14.5100 14.5100 15.3668 15.3668 17.8745 17.8745 18.7710 18.7710 25.0314 25.0314 33.4160 33.4160 36.2698 36.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9374 0.9374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.0371 ( 445 PWs) bands (ev): 11.2587 11.2587 13.1580 13.1580 13.9068 13.9068 15.2042 15.2042 17.9837 17.9837 19.4636 19.4636 26.0455 26.0455 33.6409 33.6409 35.0521 35.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1485 ( 450 PWs) bands (ev): 11.3781 11.3781 12.1654 12.1654 14.4611 14.4611 16.1703 16.1703 18.0640 18.0640 19.7137 19.7137 27.2210 27.2210 31.9688 31.9688 33.2634 33.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.2598 ( 453 PWs) bands (ev): 10.9971 10.9971 11.4556 11.4556 16.1738 16.1738 17.2478 17.2478 18.1734 18.1734 19.4810 19.4810 27.9525 27.9525 30.2640 30.2640 31.3765 31.3765 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.3711 ( 452 PWs) bands (ev): 10.7309 10.7309 11.1821 11.1821 17.6435 17.6435 17.8166 17.8166 18.8608 18.8608 18.9571 18.9571 27.3911 27.3911 29.1114 29.1114 30.4613 30.4613 occupation numbers 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 0.0000 0.0000 k = 0.0000 0.5249-0.7423 ( 450 PWs) bands (ev): 10.8401 10.8401 11.2811 11.2811 17.0105 17.0105 17.5865 17.5865 18.5505 18.5505 20.8546 20.8546 26.3136 26.3136 28.7501 28.7501 30.3067 30.3067 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 ( 453 PWs) bands (ev): 11.2203 11.2203 11.7997 11.7997 15.5292 15.5292 16.9098 16.9098 18.1990 18.1990 22.1997 22.1997 25.3501 25.3501 28.9890 28.9890 31.6001 31.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.5196 ( 453 PWs) bands (ev): 11.5888 11.5888 12.6048 12.6048 14.3060 14.3060 15.9056 15.9056 17.9829 17.9829 22.4364 22.4364 24.1261 24.1261 30.6283 30.6283 33.7338 33.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.4082 ( 451 PWs) bands (ev): 11.3351 11.3351 13.1224 13.1224 14.4721 14.4721 15.1510 15.1510 17.8770 17.8770 21.3688 21.3688 23.5669 23.5669 32.7740 32.7740 35.3160 35.3160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9258 0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.2969 ( 451 PWs) bands (ev): 10.7132 10.7132 13.4088 13.4088 14.4539 14.4539 15.9705 15.9705 17.8338 17.8338 19.4999 19.4999 23.7974 23.7974 33.1833 33.1833 35.8198 35.8198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.1113 ( 462 PWs) bands (ev): 8.7468 8.7468 13.2604 13.2604 13.9432 13.9432 14.9493 14.9493 15.9055 15.9055 16.6554 16.6554 34.6868 34.6868 35.1037 35.1037 37.9738 37.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 461 PWs) bands (ev): 8.4462 8.4462 13.4201 13.4201 13.8224 13.8224 14.8151 14.8151 16.0406 16.0406 16.5536 16.5536 34.5574 34.5574 35.1950 35.1950 37.9190 37.9190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 461 PWs) bands (ev): 9.5820 9.5820 12.9781 12.9781 14.0311 14.0311 15.2730 15.2730 15.7205 15.7205 17.0441 17.0441 33.5616 33.5616 35.2802 35.2802 37.3674 37.3674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 450 PWs) bands (ev): 10.6341 10.6341 12.9226 12.9226 13.8179 13.8179 15.2753 15.2753 16.1716 16.1716 17.8777 17.8777 30.7689 30.7689 34.4536 34.4536 36.5773 36.5773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9220 0.9220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.4454 ( 444 PWs) bands (ev): 11.1505 11.1505 13.4070 13.4070 13.7558 13.7558 15.0410 15.0410 17.1179 17.1179 19.0149 19.0149 27.2931 27.2931 33.7764 33.7764 35.1717 35.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 449 PWs) bands (ev): 11.1846 11.1846 13.2293 13.2293 14.5079 14.5079 15.1119 15.1119 17.7428 17.7428 20.4798 20.4798 24.2555 24.2555 33.4584 33.4584 34.5554 34.5554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 455 PWs) bands (ev): 9.8110 9.8110 13.1859 13.1859 13.9099 13.9099 15.0743 15.0743 16.1496 16.1496 17.0554 17.0554 31.7202 31.7202 35.3188 35.3188 37.9845 37.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 461 PWs) bands (ev): 9.4515 9.4515 13.2426 13.2426 13.9086 13.9086 15.0756 15.0756 15.8452 15.8452 16.9758 16.9758 32.6946 32.6946 35.1879 35.1879 38.0744 38.0744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 461 PWs) bands (ev): 9.5820 9.5820 12.9781 12.9781 14.0311 14.0311 15.2730 15.2730 15.7205 15.7205 17.0441 17.0441 33.5616 33.5616 35.2802 35.2802 37.3674 37.3674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 457 PWs) bands (ev): 10.1332 10.1332 12.6148 12.6148 14.1384 14.1384 15.5146 15.5146 16.0232 16.0232 17.1893 17.1893 33.2298 33.2298 35.7424 35.7424 36.5016 36.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 451 PWs) bands (ev): 10.9410 10.9410 12.3331 12.3331 13.9942 13.9942 16.0509 16.0509 16.2806 16.2806 17.8838 17.8838 31.6540 31.6540 33.6557 33.6557 35.7568 35.7568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8830 0.8830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.4082 ( 450 PWs) bands (ev): 11.5596 11.5596 12.4733 12.4733 13.7016 13.7016 15.9609 15.9609 17.2092 17.2092 19.1819 19.1819 28.5568 28.5568 32.3953 32.3953 34.3161 34.3161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 447 PWs) bands (ev): 11.7189 11.7189 12.8177 12.8177 13.8102 13.8102 15.6943 15.6943 17.8054 17.8054 21.1356 21.1356 25.2671 25.2671 31.9448 31.9448 33.3485 33.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.5938 ( 451 PWs) bands (ev): 11.8832 11.8832 12.8134 12.8134 14.0537 14.0537 15.4965 15.4965 17.6629 17.6629 22.4259 22.4259 23.9164 23.9164 31.1847 31.1847 33.7713 33.7713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 451 PWs) bands (ev): 12.0362 12.0362 12.9784 12.9784 13.4577 13.4577 15.5464 15.5464 17.0340 17.0340 20.6090 20.6090 26.8399 26.8399 30.7679 30.7679 34.7769 34.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 452 PWs) bands (ev): 11.6827 11.6827 12.7578 12.7578 13.4511 13.4511 15.6464 15.6464 16.2491 16.2491 19.1811 19.1811 29.4232 29.4232 31.8492 31.8492 35.6817 35.6817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 450 PWs) bands (ev): 10.6341 10.6341 12.9226 12.9226 13.8179 13.8179 15.2753 15.2753 16.1716 16.1716 17.8777 17.8777 30.7689 30.7689 34.4536 34.4536 36.5773 36.5773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9220 0.9220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.1856 ( 449 PWs) bands (ev): 10.5579 10.5579 13.6158 13.6158 13.9387 13.9387 14.8369 14.8369 17.0878 17.0878 17.7569 17.7569 28.2650 28.2650 34.2767 34.2767 37.2031 37.2031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0742 ( 451 PWs) bands (ev): 10.4068 10.4068 13.5308 13.5308 13.8609 13.8609 14.8918 14.8918 16.3730 16.3730 17.7640 17.7640 29.4487 29.4487 34.5116 34.5116 37.2458 37.2458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.0371 ( 450 PWs) bands (ev): 10.6341 10.6341 12.9226 12.9226 13.8178 13.8178 15.2753 15.2753 16.1716 16.1716 17.8777 17.8777 30.7689 30.7689 34.4536 34.4536 36.5773 36.5773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9219 0.9219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1485 ( 451 PWs) bands (ev): 10.9410 10.9410 12.3331 12.3331 13.9942 13.9942 16.0509 16.0509 16.2806 16.2806 17.8838 17.8838 31.6540 31.6540 33.6557 33.6557 35.7568 35.7568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8829 0.8829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2598 ( 447 PWs) bands (ev): 11.1011 11.1011 11.9415 11.9415 14.6225 14.6225 16.3491 16.3491 17.1881 17.1881 17.9620 17.9620 30.7089 30.7089 33.1697 33.1697 34.3735 34.3735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0236 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.3711 ( 448 PWs) bands (ev): 11.3020 11.3020 11.7700 11.7700 14.8552 14.8552 17.0726 17.0726 17.3543 17.3543 19.1739 19.1739 29.0368 29.0368 31.1074 31.1074 32.7312 32.7312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 449 PWs) bands (ev): 11.5154 11.5154 12.0174 12.0174 14.6139 14.6139 16.7222 16.7222 17.9918 17.9918 21.2884 21.2884 26.4406 26.4406 29.9395 29.9395 31.6939 31.6939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.6309 ( 449 PWs) bands (ev): 11.8049 11.8049 12.5051 12.5051 14.1904 14.1904 16.2124 16.2124 17.9137 17.9137 23.6746 23.6746 24.3473 24.3473 28.7502 28.7502 32.2537 32.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4567 0.4567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.5196 ( 447 PWs) bands (ev): 12.2410 12.2410 12.8427 12.8427 13.5327 13.5327 15.8949 15.8949 17.3987 17.3987 22.0621 22.0621 27.0859 27.0859 27.7130 27.7130 33.7336 33.7336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 451 PWs) bands (ev): 12.0362 12.0362 12.9784 12.9784 13.4577 13.4577 15.5464 15.5464 17.0340 17.0340 20.6090 20.6090 26.8399 26.8399 30.7679 30.7679 34.7769 34.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 444 PWs) bands (ev): 11.1505 11.1505 13.4070 13.4070 13.7558 13.7558 15.0410 15.0410 17.1179 17.1179 19.0149 19.0149 27.2931 27.2931 33.7764 33.7764 35.1717 35.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 447 PWs) bands (ev): 10.7077 10.7077 13.4575 13.4575 14.5100 14.5100 15.3668 15.3668 17.8745 17.8745 18.7710 18.7710 25.0314 25.0314 33.4160 33.4160 36.2698 36.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9375 0.9375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.1113 ( 445 PWs) bands (ev): 10.7106 10.7106 13.5167 13.5167 14.5702 14.5702 15.0208 15.0208 17.2097 17.2097 18.7022 18.7022 26.0692 26.0692 33.5933 33.5933 36.1161 36.1161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 444 PWs) bands (ev): 11.1505 11.1505 13.4070 13.4070 13.7558 13.7558 15.0410 15.0410 17.1179 17.1179 19.0149 19.0149 27.2931 27.2931 33.7764 33.7764 35.1717 35.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 450 PWs) bands (ev): 11.5596 11.5596 12.4733 12.4733 13.7016 13.7016 15.9608 15.9608 17.2092 17.2092 19.1819 19.1819 28.5568 28.5568 32.3953 32.3953 34.3161 34.3161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 448 PWs) bands (ev): 11.3020 11.3020 11.7700 11.7700 14.8552 14.8552 17.0726 17.0726 17.3543 17.3543 19.1739 19.1739 29.0368 29.0368 31.1074 31.1074 32.7312 32.7312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 453 PWs) bands (ev): 10.9971 10.9971 11.4556 11.4556 16.1738 16.1738 17.2478 17.2478 18.1734 18.1734 19.4810 19.4810 27.9525 27.9525 30.2640 30.2640 31.3765 31.3765 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.7794 ( 456 PWs) bands (ev): 11.0500 11.0500 11.4529 11.4529 16.1196 16.1196 17.4130 17.4130 18.3843 18.3843 21.0703 21.0703 26.6411 26.6411 29.0368 29.0368 30.4117 30.4117 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 ( 447 PWs) bands (ev): 11.3655 11.3655 11.8534 11.8534 15.2663 15.2663 16.8631 16.8631 18.3297 18.3297 23.1339 23.1339 25.2071 25.2071 28.2496 28.2496 30.6881 30.6881 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 ( 449 PWs) bands (ev): 11.8049 11.8049 12.5051 12.5051 14.1904 14.1904 16.2124 16.2124 17.9137 17.9137 23.6746 23.6746 24.3473 24.3473 28.7502 28.7502 32.2537 32.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4567 0.4567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.4454 ( 451 PWs) bands (ev): 11.8832 11.8832 12.8134 12.8134 14.0537 14.0537 15.4965 15.4965 17.6629 17.6629 22.4259 22.4259 23.9164 23.9164 31.1847 31.1847 33.7713 33.7713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 449 PWs) bands (ev): 11.1846 11.1846 13.2293 13.2293 14.5079 14.5079 15.1119 15.1119 17.7428 17.7428 20.4798 20.4798 24.2555 24.2555 33.4584 33.4584 34.5554 34.5554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 451 PWs) bands (ev): 10.7132 10.7132 13.4088 13.4088 14.4539 14.4539 15.9705 15.9705 17.8338 17.8338 19.4999 19.4999 23.7974 23.7974 33.1833 33.1833 35.8198 35.8198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.3711 ( 449 PWs) bands (ev): 11.1846 11.1846 13.2293 13.2293 14.5079 14.5079 15.1119 15.1119 17.7428 17.7428 20.4798 20.4798 24.2555 24.2555 33.4584 33.4584 34.5554 34.5554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 447 PWs) bands (ev): 11.7189 11.7189 12.8177 12.8177 13.8102 13.8102 15.6942 15.6942 17.8055 17.8055 21.1356 21.1356 25.2671 25.2671 31.9448 31.9448 33.3485 33.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.5938 ( 449 PWs) bands (ev): 11.5154 11.5154 12.0174 12.0174 14.6139 14.6139 16.7222 16.7222 17.9918 17.9918 21.2884 21.2884 26.4406 26.4406 29.9395 29.9395 31.6939 31.6939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.7052 ( 456 PWs) bands (ev): 11.0500 11.0500 11.4529 11.4529 16.1196 16.1196 17.4130 17.4130 18.3843 18.3843 21.0703 21.0703 26.6411 26.6411 29.0368 29.0368 30.4117 30.4117 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 ( 450 PWs) bands (ev): 10.8401 10.8401 11.2811 11.2811 17.0105 17.0105 17.5865 17.5865 18.5505 18.5505 20.8546 20.8546 26.3136 26.3136 28.7502 28.7502 30.3067 30.3067 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 ( 451 PWs) bands (ev): 10.9874 10.9874 12.7197 12.7197 13.8051 13.8051 15.4012 15.4012 17.1979 17.1979 17.9103 17.9103 29.6368 29.6368 34.6882 34.6882 35.6033 35.6033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5185 0.5185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.1113 ( 450 PWs) bands (ev): 10.6341 10.6341 12.9226 12.9226 13.8178 13.8178 15.2753 15.2753 16.1716 16.1716 17.8777 17.8777 30.7689 30.7689 34.4536 34.4536 36.5773 36.5773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9219 0.9219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 453 PWs) bands (ev): 10.5135 10.5135 12.9913 12.9913 13.8851 13.8851 15.3440 15.3440 15.5811 15.5811 17.9343 17.9343 31.3745 31.3745 33.9101 33.9101 37.4300 37.4300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1562 0.1562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.3340 ( 450 PWs) bands (ev): 11.5596 11.5596 12.4733 12.4733 13.7016 13.7016 15.9608 15.9608 17.2092 17.2092 19.1819 19.1819 28.5568 28.5568 32.3953 32.3953 34.3161 34.3161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 448 PWs) bands (ev): 12.1629 12.1629 12.4472 12.4472 13.4065 13.4065 16.3857 16.3857 17.3125 17.3125 20.8428 20.8428 27.6788 27.6788 29.5622 29.5622 33.0326 33.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 448 PWs) bands (ev): 12.2952 12.2952 12.6566 12.6566 13.4424 13.4424 16.0358 16.0358 17.8389 17.8389 22.8084 22.8084 25.4491 25.4491 29.0789 29.0789 31.8709 31.8709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.2598 ( 445 PWs) bands (ev): 11.2587 11.2587 13.1580 13.1580 13.9068 13.9068 15.2042 15.2042 17.9837 17.9837 19.4636 19.4636 26.0455 26.0455 33.6409 33.6409 35.0521 35.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.1485 ( 444 PWs) bands (ev): 11.1505 11.1505 13.4070 13.4070 13.7558 13.7558 15.0410 15.0410 17.1179 17.1179 19.0149 19.0149 27.2931 27.2931 33.7764 33.7764 35.1717 35.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 445 PWs) bands (ev): 11.3584 11.3584 13.2265 13.2265 13.7008 13.7008 15.0667 15.0667 16.2931 16.2931 19.1267 19.1267 28.6212 28.6212 32.6759 32.6759 35.9662 35.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 452 PWs) bands (ev): 11.6827 11.6827 12.7579 12.7579 13.4511 13.4511 15.6464 15.6464 16.2491 16.2491 19.1811 19.1811 29.4232 29.4232 31.8492 31.8492 35.6817 35.6817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 450 PWs) bands (ev): 11.5596 11.5596 12.4733 12.4733 13.7016 13.7016 15.9609 15.9609 17.2092 17.2092 19.1819 19.1819 28.5568 28.5568 32.3953 32.3953 34.3161 34.3161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 450 PWs) bands (ev): 11.3781 11.3781 12.1654 12.1654 14.4611 14.4611 16.1703 16.1703 18.0640 18.0640 19.7137 19.7137 27.2210 27.2210 31.9688 31.9688 33.2634 33.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.8165 ( 449 PWs) bands (ev): 11.5154 11.5154 12.0174 12.0174 14.6139 14.6139 16.7222 16.7222 17.9918 17.9918 21.2884 21.2884 26.4406 26.4406 29.9395 29.9395 31.6939 31.6939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.7052 ( 447 PWs) bands (ev): 11.8068 11.8068 12.2488 12.2488 14.2365 14.2365 16.4540 16.4540 18.2865 18.2865 23.2186 23.2186 26.0333 26.0333 27.9527 27.9527 30.4288 30.4288 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 ( 452 PWs) bands (ev): 12.0747 12.0747 12.7880 12.7880 13.5752 13.5752 16.0381 16.0381 18.2743 18.2743 24.2978 24.2978 25.6136 25.6136 27.1942 27.1942 30.5681 30.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 ( 448 PWs) bands (ev): 12.2952 12.2952 12.6566 12.6566 13.4424 13.4424 16.0358 16.0358 17.8389 17.8389 22.8084 22.8084 25.4491 25.4491 29.0789 29.0789 31.8709 31.8709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.3711 ( 447 PWs) bands (ev): 11.7189 11.7189 12.8177 12.8177 13.8102 13.8102 15.6942 15.6942 17.8054 17.8054 21.1356 21.1356 25.2671 25.2671 31.9448 31.9448 33.3485 33.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.1113 ( 451 PWs) bands (ev): 11.3351 11.3351 13.1224 13.1224 14.4721 14.4721 15.1510 15.1510 17.8770 17.8770 21.3688 21.3688 23.5669 23.5669 32.7740 32.7740 35.3160 35.3160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9258 0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.2227 ( 449 PWs) bands (ev): 11.1846 11.1846 13.2293 13.2293 14.5079 14.5079 15.1119 15.1119 17.7428 17.7428 20.4798 20.4798 24.2555 24.2555 33.4584 33.4584 34.5554 34.5554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 448 PWs) bands (ev): 11.4360 11.4360 13.2228 13.2228 14.3579 14.3579 14.9820 14.9820 17.1936 17.1936 20.4200 20.4200 25.4391 25.4391 32.3356 32.3356 35.3158 35.3158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 451 PWs) bands (ev): 12.0362 12.0362 12.9784 12.9784 13.4577 13.4577 15.5464 15.5464 17.0340 17.0340 20.6090 20.6090 26.8399 26.8399 30.7679 30.7679 34.7769 34.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 448 PWs) bands (ev): 12.1629 12.1629 12.4472 12.4472 13.4065 13.4065 16.3857 16.3857 17.3125 17.3125 20.8428 20.8428 27.6789 27.6789 29.5622 29.5622 33.0326 33.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 449 PWs) bands (ev): 11.5154 11.5154 12.0174 12.0174 14.6139 14.6139 16.7222 16.7222 17.9918 17.9918 21.2884 21.2884 26.4406 26.4406 29.9396 29.9396 31.6939 31.6939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.4454 ( 453 PWs) bands (ev): 11.2203 11.2203 11.7997 11.7997 15.5292 15.5292 16.9098 16.9098 18.1990 18.1990 22.1997 22.1997 25.3501 25.3501 28.9890 28.9890 31.6001 31.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.6298-0.3340 ( 447 PWs) bands (ev): 11.3655 11.3655 11.8534 11.8534 15.2663 15.2663 16.8631 16.8631 18.3297 18.3297 23.1339 23.1339 25.2071 25.2071 28.2496 28.2496 30.6881 30.6881 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 ( 447 PWs) bands (ev): 11.8068 11.8068 12.2488 12.2488 14.2365 14.2365 16.4540 16.4540 18.2865 18.2865 23.2186 23.2186 26.0333 26.0333 27.9527 27.9527 30.4288 30.4288 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 ( 448 PWs) bands (ev): 12.2952 12.2952 12.6566 12.6566 13.4424 13.4424 16.0358 16.0358 17.8389 17.8389 22.8084 22.8084 25.4491 25.4491 29.0789 29.0789 31.8709 31.8709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.0000 ( 451 PWs) bands (ev): 11.8832 11.8832 12.8134 12.8134 14.0537 14.0537 15.4965 15.4965 17.6629 17.6629 22.4259 22.4259 23.9164 23.9164 31.1847 31.1847 33.7713 33.7713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 453 PWs) bands (ev): 11.5888 11.5888 12.6048 12.6048 14.3060 14.3060 15.9056 15.9056 17.9829 17.9829 22.4364 22.4364 24.1261 24.1261 30.6283 30.6283 33.7338 33.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.1856 ( 447 PWs) bands (ev): 11.7189 11.7189 12.8177 12.8177 13.8102 13.8102 15.6943 15.6943 17.8054 17.8054 21.1356 21.1356 25.2671 25.2671 31.9448 31.9448 33.3485 33.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.2969 ( 451 PWs) bands (ev): 12.0362 12.0362 12.9784 12.9784 13.4577 13.4577 15.5464 15.5464 17.0340 17.0340 20.6090 20.6090 26.8399 26.8399 30.7679 30.7679 34.7769 34.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 445 PWs) bands (ev): 12.1414 12.1414 13.0929 13.0929 13.4490 13.4490 15.3893 15.3893 16.6095 16.6095 20.5007 20.5007 27.9708 27.9708 29.6634 29.6634 36.2328 36.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 449 PWs) bands (ev): 11.8049 11.8049 12.5051 12.5051 14.1904 14.1904 16.2124 16.2124 17.9137 17.9137 23.6746 23.6746 24.3473 24.3473 28.7502 28.7502 32.2537 32.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4568 0.4568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823-0.2598 ( 452 PWs) bands (ev): 12.0747 12.0747 12.7881 12.7881 13.5752 13.5752 16.0381 16.0381 18.2743 18.2743 24.2978 24.2978 25.6136 25.6136 27.1942 27.1942 30.5681 30.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 ( 451 PWs) bands (ev): 11.9298 11.9298 12.9307 12.9307 13.9713 13.9713 15.6402 15.6402 17.3382 17.3382 21.9284 21.9284 25.5395 25.5395 29.3728 29.3728 35.5292 35.5292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 451 PWs) bands (ev): 11.8832 11.8832 12.8134 12.8134 14.0537 14.0537 15.4965 15.4965 17.6628 17.6628 22.4259 22.4259 23.9164 23.9164 31.1847 31.1847 33.7713 33.7713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 447 PWs) bands (ev): 12.2410 12.2410 12.8427 12.8427 13.5327 13.5327 15.8949 15.8949 17.3986 17.3986 22.0621 22.0621 27.0859 27.0859 27.7130 27.7130 33.7336 33.7336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 448 PWs) bands (ev): 12.2952 12.2952 12.6566 12.6566 13.4424 13.4424 16.0358 16.0358 17.8389 17.8389 22.8084 22.8084 25.4491 25.4491 29.0789 29.0789 31.8709 31.8709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774-0.5196 ( 449 PWs) bands (ev): 11.8049 11.8049 12.5051 12.5051 14.1904 14.1904 16.2124 16.2124 17.9137 17.9137 23.6746 23.6746 24.3473 24.3473 28.7502 28.7502 32.2537 32.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4568 0.4568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774-0.4082 ( 444 PWs) bands (ev): 11.5980 11.5980 12.4373 12.4373 14.6239 14.6239 16.3752 16.3752 17.7301 17.7301 23.2741 23.2741 25.0634 25.0634 27.8472 27.8472 33.2646 33.2646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 17.9113 ev ! total energy = -65.17184775 Ry Harris-Foulkes estimate = -65.17184775 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 16.36481002 Ry hartree contribution = 4.09175598 Ry xc contribution = -23.72897303 Ry ewald contribution = -61.89929643 Ry smearing contrib. (-TS) = -0.00014429 Ry convergence has been achieved in 6 iterations Writing output data file Pt.save init_run : 0.56s CPU 0.65s WALL ( 1 calls) electrons : 16.41s CPU 17.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.50s CPU 0.54s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 14.16s CPU 14.96s WALL ( 7 calls) sum_band : 2.15s CPU 2.22s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.00s CPU 0.01s WALL ( 7 calls) newd : 0.10s CPU 0.10s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 2190 calls) cegterg : 13.89s CPU 14.50s WALL ( 1022 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.00s WALL ( 1022 calls) addusdens : 0.04s CPU 0.04s WALL ( 7 calls) Called by *egterg: h_psi : 6.34s CPU 6.73s WALL ( 4300 calls) s_psi : 0.20s CPU 0.22s WALL ( 4300 calls) g_psi : 0.00s CPU 0.01s WALL ( 3132 calls) cdiaghg : 6.71s CPU 6.88s WALL ( 4008 calls) cegterg:over : 0.35s CPU 0.34s WALL ( 3132 calls) cegterg:upda : 0.27s CPU 0.26s WALL ( 3132 calls) cegterg:last : 0.10s CPU 0.11s WALL ( 1023 calls) cdiaghg:chol : 0.39s CPU 0.40s WALL ( 4008 calls) cdiaghg:inve : 0.11s CPU 0.09s WALL ( 4008 calls) cdiaghg:para : 0.49s CPU 0.53s WALL ( 8016 calls) Called by h_psi: h_psi:vloc : 5.82s CPU 6.16s WALL ( 4300 calls) h_psi:vnl : 0.51s CPU 0.56s WALL ( 4300 calls) add_vuspsi : 0.28s CPU 0.29s WALL ( 4300 calls) General routines calbec : 0.27s CPU 0.32s WALL ( 5322 calls) fft : 0.01s CPU 0.02s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 6.44s CPU 6.81s WALL ( 251988 calls) interpolate : 0.00s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 4.19s CPU 4.31s WALL ( 252255 calls) PWSCF : 19.27s CPU 24.53s WALL This run was terminated on: 21: 7:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=