Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:25:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 16 16 5 259 259 45 Max 17 17 6 263 263 48 Sum 583 583 187 9377 9377 1687 bravais-lattice index = 14 lattice parameter (alat) = 5.1585 a.u. unit-cell volume = 97.0660 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.158547 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) H 1.00 1.00790 H( 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: 9377 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 72, 24) NL pseudopotentials 0.02 Mb ( 36, 38) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 261) G-vector shells 0.00 Mb ( 108) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 72, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.03 Mb ( 38, 2, 24) Arrays for rho mixing 0.11 Mb ( 900, 8) Initial potential from superposition of free atoms starting charge 15.99856, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 1.4 secs per-process dynamical memory: 14.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 5.5 secs total energy = -173.05813928 Ry Harris-Foulkes estimate = -173.90759381 Ry estimated scf accuracy < 1.07724057 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-03, avg # of iterations = 3.0 total cpu time spent up to now is 9.5 secs total energy = -173.25955252 Ry Harris-Foulkes estimate = -173.97009625 Ry estimated scf accuracy < 1.48323606 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-03, avg # of iterations = 2.0 total cpu time spent up to now is 12.1 secs total energy = -173.58065191 Ry Harris-Foulkes estimate = -173.58356695 Ry estimated scf accuracy < 0.00588670 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-05, avg # of iterations = 2.6 total cpu time spent up to now is 15.8 secs total energy = -173.58316729 Ry Harris-Foulkes estimate = -173.58322665 Ry estimated scf accuracy < 0.00016733 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 2.0 total cpu time spent up to now is 18.3 secs total energy = -173.58317323 Ry Harris-Foulkes estimate = -173.58317983 Ry estimated scf accuracy < 0.00001717 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 1.9 total cpu time spent up to now is 20.8 secs total energy = -173.58317511 Ry Harris-Foulkes estimate = -173.58317511 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-10, avg # of iterations = 2.4 total cpu time spent up to now is 23.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1211 PWs) bands (ev): -53.2559 -53.2559 -25.0710 -25.0710 -24.0869 -24.0869 -24.0869 -24.0869 4.7595 4.7595 16.3332 16.3332 16.3332 16.3332 16.3766 16.3766 18.5317 18.5317 18.5317 18.5317 20.0850 20.0850 37.3328 37.3328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.1113 ( 1203 PWs) bands (ev): -53.2461 -53.2461 -25.0907 -25.0907 -24.1222 -24.1222 -24.0931 -24.0931 5.0328 5.0328 15.4422 15.4422 16.4405 16.4405 16.4744 16.4744 18.4666 18.4666 18.4727 18.4727 21.1631 21.1631 34.7654 34.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.2227 ( 1173 PWs) bands (ev): -53.2152 -53.2152 -25.1472 -25.1472 -24.2116 -24.2116 -24.1082 -24.1082 5.8022 5.8022 13.9916 13.9916 16.6628 16.6628 16.7101 16.7101 18.4203 18.4203 18.4429 18.4429 22.9824 22.9824 31.9203 31.9203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.3340 ( 1170 PWs) bands (ev): -53.1860 -53.1860 -25.2323 -25.2323 -24.3188 -24.3188 -24.1297 -24.1297 6.8964 6.8964 12.7924 12.7924 16.7331 16.7331 16.7911 16.7911 18.6274 18.6274 18.6638 18.6638 24.2297 24.2297 29.5029 29.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.4454 ( 1170 PWs) bands (ev): -53.1605 -53.1605 -25.3196 -25.3196 -24.4049 -24.4049 -24.1500 -24.1500 7.9843 7.9843 12.0979 12.0979 16.6128 16.6128 16.6694 16.6694 19.0850 19.0850 19.1221 19.1221 24.1990 24.1990 27.9110 27.9110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.5567 ( 1176 PWs) bands (ev): -53.1473 -53.1473 -25.3762 -25.3762 -24.4513 -24.4513 -24.1618 -24.1618 8.6144 8.6144 11.9168 11.9168 16.5027 16.5027 16.5567 16.5567 19.4444 19.4444 19.4799 19.4799 23.4583 23.4583 27.2954 27.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1203 PWs) bands (ev): -53.2461 -53.2461 -25.0907 -25.0907 -24.1222 -24.1222 -24.0931 -24.0931 5.0328 5.0328 15.4422 15.4422 16.4405 16.4405 16.4744 16.4744 18.4666 18.4666 18.4727 18.4727 21.1631 21.1631 34.7654 34.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0742 ( 1199 PWs) bands (ev): -53.2422 -53.2422 -25.0969 -25.0969 -24.1260 -24.1260 -24.1031 -24.1031 5.1255 5.1255 15.1678 15.1678 16.5157 16.5157 16.5462 16.5462 18.2624 18.2624 18.6092 18.6092 21.4516 21.4516 34.6896 34.6896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0475 0.0475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1856 ( 1181 PWs) bands (ev): -53.2196 -53.2196 -25.1403 -25.1403 -24.1951 -24.1951 -24.1188 -24.1188 5.7353 5.7353 14.0325 14.0325 16.7250 16.7250 16.7698 16.7698 18.0317 18.0317 18.6819 18.6819 22.8952 22.8952 32.6292 32.6292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1178 PWs) bands (ev): -53.1923 -53.1923 -25.2143 -25.2143 -24.2962 -24.2962 -24.1406 -24.1406 6.7392 6.7392 12.8789 12.8789 16.7585 16.7585 16.9153 16.9153 18.1295 18.1295 18.8694 18.8694 24.2465 24.2465 30.3357 30.3357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.4082 ( 1168 PWs) bands (ev): -53.1627 -53.1627 -25.2981 -25.2981 -24.3880 -24.3880 -24.1636 -24.1636 7.8716 7.8716 12.0854 12.0854 16.5085 16.5085 16.8614 16.8614 18.7290 18.7290 19.2453 19.2453 24.4946 24.4946 28.5800 28.5800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.5196 ( 1173 PWs) bands (ev): -53.1458 -53.1458 -25.3630 -25.3630 -24.4474 -24.4474 -24.1803 -24.1803 8.6874 8.6874 11.7979 11.7979 16.2904 16.2904 16.7353 16.7353 19.3914 19.3914 19.5166 19.5166 23.6640 23.6640 27.7835 27.7835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.5938 ( 1174 PWs) bands (ev): -53.1412 -53.1412 -25.3812 -25.3812 -24.4629 -24.4629 -24.1847 -24.1847 8.8870 8.8870 11.7983 11.7983 16.2374 16.2374 16.6860 16.6860 19.4404 19.4404 19.7673 19.7673 23.2705 23.2705 27.6146 27.6146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.4825 ( 1172 PWs) bands (ev): -53.1506 -53.1506 -25.3448 -25.3448 -24.4326 -24.4326 -24.1754 -24.1754 8.4705 8.4705 11.8628 11.8628 16.3586 16.3586 16.7664 16.7664 18.9717 18.9717 19.6490 19.6490 23.9522 23.9522 27.9353 27.9353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1180 PWs) bands (ev): -53.1752 -53.1752 -25.2708 -25.2708 -24.3615 -24.3615 -24.1552 -24.1552 7.4937 7.4937 12.3277 12.3277 16.5711 16.5711 16.9184 16.9184 18.3742 18.3742 19.2037 19.2037 24.5196 24.5196 29.0335 29.0335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.2598 ( 1181 PWs) bands (ev): -53.2028 -53.2028 -25.1874 -25.1874 -24.2635 -24.2635 -24.1298 -24.1298 6.3646 6.3646 13.2768 13.2768 16.7009 16.7009 16.9031 16.9031 18.0832 18.0832 18.7747 18.7747 23.8329 23.8329 31.0021 31.0021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1183 PWs) bands (ev): -53.2273 -53.2273 -25.1221 -25.1221 -24.1711 -24.1711 -24.1064 -24.1064 5.4744 5.4744 14.4905 14.4905 16.6068 16.6068 16.6478 16.6478 18.2338 18.2338 18.5894 18.5894 22.3431 22.3431 33.1707 33.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2898 0.2898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0742 ( 1173 PWs) bands (ev): -53.2152 -53.2152 -25.1472 -25.1472 -24.2116 -24.2116 -24.1082 -24.1082 5.8022 5.8022 13.9916 13.9916 16.6628 16.6628 16.7101 16.7101 18.4203 18.4203 18.4429 18.4429 22.9824 22.9824 31.9203 31.9203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0371 ( 1181 PWs) bands (ev): -53.2196 -53.2196 -25.1403 -25.1403 -24.1951 -24.1951 -24.1188 -24.1188 5.7353 5.7353 14.0326 14.0326 16.7250 16.7250 16.7698 16.7698 18.0317 18.0317 18.6819 18.6819 22.8952 22.8952 32.6292 32.6292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1171 PWs) bands (ev): -53.2047 -53.2047 -25.1682 -25.1682 -24.2265 -24.2265 -24.1463 -24.1463 6.1763 6.1763 13.3636 13.3636 17.0292 17.0292 17.0650 17.0650 17.5094 17.5094 18.8460 18.8460 23.7316 23.7316 32.3000 32.3000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2598 ( 1172 PWs) bands (ev): -53.1831 -53.1831 -25.2260 -25.2260 -24.3040 -24.3040 -24.1730 -24.1730 7.0467 7.0467 12.4769 12.4769 16.7551 16.7551 17.3291 17.3291 17.7099 17.7099 19.0374 19.0374 24.8372 24.8372 30.8933 30.8933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1179 PWs) bands (ev): -53.1611 -53.1611 -25.2966 -25.2966 -24.3879 -24.3879 -24.2026 -24.2026 8.1519 8.1519 11.7535 11.7535 16.1365 16.1365 17.3851 17.3851 18.5109 18.5109 19.3430 19.3430 25.1164 25.1164 29.3893 29.3893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1170 PWs) bands (ev): -53.1389 -53.1389 -25.3549 -25.3549 -24.4504 -24.4504 -24.2265 -24.2265 9.0956 9.0956 11.4410 11.4410 15.7065 15.7065 17.2799 17.2799 19.4633 19.4633 19.5760 19.5760 24.0796 24.0796 28.5521 28.5521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.6309 ( 1171 PWs) bands (ev): -53.1308 -53.1308 -25.3805 -25.3805 -24.4790 -24.4790 -24.2367 -24.2367 9.4436 9.4436 11.5080 11.5080 15.5590 15.5590 17.1844 17.1844 19.4405 19.4405 20.2746 20.2746 23.1003 23.1003 28.1589 28.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.5196 ( 1167 PWs) bands (ev): -53.1348 -53.1348 -25.3639 -25.3639 -24.4661 -24.4661 -24.2286 -24.2286 9.2207 9.2207 11.5547 11.5547 15.7101 15.7101 17.2011 17.2011 18.8986 18.8986 20.3710 20.3710 23.5498 23.5498 28.0716 28.0716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1168 PWs) bands (ev): -53.1520 -53.1520 -25.3138 -25.3138 -24.4146 -24.4146 -24.2029 -24.2029 8.4161 8.4161 11.7918 11.7918 16.0677 16.0677 17.3571 17.3571 18.1805 18.1805 19.9189 19.9189 24.5610 24.5610 28.6134 28.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9535 0.9535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.2969 ( 1171 PWs) bands (ev): -53.1766 -53.1766 -25.2481 -25.2481 -24.3383 -24.3383 -24.1666 -24.1666 7.3195 7.3195 12.4258 12.4258 16.4759 16.4759 17.3615 17.3615 17.7674 17.7674 19.3074 19.3074 24.6575 24.6575 29.8910 29.8910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.1856 ( 1181 PWs) bands (ev): -53.2028 -53.2028 -25.1874 -25.1874 -24.2635 -24.2635 -24.1298 -24.1298 6.3646 6.3646 13.2768 13.2768 16.7009 16.7009 16.9031 16.9031 18.0832 18.0832 18.7747 18.7747 23.8329 23.8329 31.0021 31.0021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1170 PWs) bands (ev): -53.1860 -53.1860 -25.2323 -25.2323 -24.3188 -24.3188 -24.1297 -24.1297 6.8964 6.8964 12.7924 12.7924 16.7331 16.7331 16.7911 16.7911 18.6274 18.6274 18.6638 18.6638 24.2297 24.2297 29.5029 29.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 1178 PWs) bands (ev): -53.1923 -53.1923 -25.2143 -25.2143 -24.2962 -24.2962 -24.1406 -24.1406 6.7392 6.7392 12.8789 12.8789 16.7585 16.7585 16.9153 16.9153 18.1295 18.1295 18.8694 18.8694 24.2465 24.2465 30.3357 30.3357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1113 ( 1172 PWs) bands (ev): -53.1831 -53.1831 -25.2260 -25.2260 -24.3040 -24.3040 -24.1730 -24.1730 7.0467 7.0467 12.4769 12.4769 16.7550 16.7550 17.3291 17.3291 17.7099 17.7099 19.0374 19.0374 24.8372 24.8372 30.8933 30.8933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1182 PWs) bands (ev): -53.1702 -53.1702 -25.2671 -25.2671 -24.3515 -24.3515 -24.2049 -24.2049 7.7710 7.7710 11.8331 11.8331 16.3324 16.3324 17.8117 17.8117 17.8476 17.8476 19.1480 19.1480 25.7694 25.7694 30.3214 30.3214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1170 PWs) bands (ev): -53.1464 -53.1464 -25.3205 -25.3205 -24.4129 -24.4129 -24.2352 -24.2352 8.7850 8.7850 11.2477 11.2477 15.6307 15.6307 18.1188 18.1188 18.5096 18.5096 19.3996 19.3996 26.1731 26.1731 29.2847 29.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.4454 ( 1179 PWs) bands (ev): -53.1323 -53.1323 -25.3664 -25.3664 -24.4648 -24.4648 -24.2681 -24.2681 9.7723 9.7723 10.9509 10.9509 15.0173 15.0173 18.0842 18.0842 19.4999 19.4999 19.6146 19.6146 24.9235 24.9235 28.3682 28.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.6680 ( 1169 PWs) bands (ev): -53.1201 -53.1201 -25.3867 -25.3867 -24.4939 -24.4939 -24.2881 -24.2881 10.1164 10.1164 11.1962 11.1962 14.7510 14.7510 17.9518 17.9518 19.4709 19.4709 20.6992 20.6992 23.2191 23.2191 27.6254 27.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.5567 ( 1169 PWs) bands (ev): -53.1219 -53.1219 -25.3798 -25.3798 -24.4954 -24.4954 -24.2835 -24.2835 9.9778 9.9778 11.3440 11.3440 14.9462 14.9462 17.8521 17.8521 18.9311 18.9311 21.2469 21.2469 22.8523 22.8523 27.2059 27.2059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1171 PWs) bands (ev): -53.1345 -53.1345 -25.3528 -25.3528 -24.4659 -24.4659 -24.2522 -24.2522 9.3877 9.3877 11.4221 11.4221 15.4449 15.4449 17.7641 17.7641 18.3059 18.3059 20.6434 20.6434 23.9573 23.9573 27.5721 27.5721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.3340 ( 1168 PWs) bands (ev): -53.1520 -53.1520 -25.3138 -25.3138 -24.4146 -24.4146 -24.2029 -24.2029 8.4161 8.4161 11.7918 11.7918 16.0677 16.0677 17.3571 17.3571 18.1805 18.1805 19.9189 19.9189 24.5610 24.5610 28.6134 28.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9535 0.9535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.2227 ( 1180 PWs) bands (ev): -53.1752 -53.1752 -25.2707 -25.2707 -24.3615 -24.3615 -24.1552 -24.1552 7.4937 7.4937 12.3277 12.3277 16.5711 16.5711 16.9184 16.9184 18.3742 18.3742 19.2037 19.2037 24.5196 24.5196 29.0335 29.0335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.1485 ( 1170 PWs) bands (ev): -53.1605 -53.1605 -25.3196 -25.3196 -24.4049 -24.4049 -24.1500 -24.1500 7.9843 7.9843 12.0979 12.0979 16.6128 16.6128 16.6694 16.6694 19.0850 19.0850 19.1221 19.1221 24.1990 24.1990 27.9110 27.9110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.0371 ( 1168 PWs) bands (ev): -53.1627 -53.1627 -25.2981 -25.2981 -24.3880 -24.3880 -24.1636 -24.1636 7.8716 7.8716 12.0854 12.0854 16.5085 16.5085 16.8614 16.8614 18.7290 18.7290 19.2453 19.2453 24.4946 24.4946 28.5800 28.5800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.0742 ( 1179 PWs) bands (ev): -53.1611 -53.1611 -25.2966 -25.2966 -24.3879 -24.3879 -24.2026 -24.2026 8.1519 8.1519 11.7535 11.7535 16.1365 16.1365 17.3851 17.3851 18.5109 18.5109 19.3430 19.3430 25.1164 25.1164 29.3893 29.3893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1170 PWs) bands (ev): -53.1464 -53.1464 -25.3205 -25.3205 -24.4129 -24.4129 -24.2352 -24.2352 8.7850 8.7850 11.2477 11.2477 15.6307 15.6307 18.1188 18.1188 18.5096 18.5096 19.3996 19.3996 26.1731 26.1731 29.2847 29.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2969 ( 1182 PWs) bands (ev): -53.1358 -53.1358 -25.3606 -25.3606 -24.4566 -24.4566 -24.2579 -24.2579 9.6794 9.6794 10.7665 10.7665 14.9782 14.9782 18.7701 18.7701 18.8089 18.8089 19.4426 19.4426 27.1999 27.1999 28.3515 28.3515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 1176 PWs) bands (ev): -53.1214 -53.1214 -25.3933 -25.3933 -24.4916 -24.4916 -24.2833 -24.2833 10.4458 10.4458 10.6876 10.6876 14.3102 14.3102 18.9613 18.9613 19.4608 19.4608 19.6309 19.6309 26.3214 26.3214 27.5283 27.5283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1166 PWs) bands (ev): -53.1113 -53.1113 -25.4042 -25.4042 -24.5084 -24.5084 -24.3089 -24.3089 10.3507 10.3507 11.4057 11.4057 13.9448 13.9448 18.8273 18.8273 19.5278 19.5278 20.4918 20.4918 24.2200 24.2200 26.9335 26.9335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1154 PWs) bands (ev): -53.1084 -53.1084 -25.3950 -25.3950 -24.5089 -24.5089 -24.3130 -24.3130 10.3290 10.3290 11.4418 11.4418 14.2657 14.2657 18.4873 18.4873 19.1487 19.1487 21.7026 21.7026 22.5144 22.5144 26.7156 26.7156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.4825 ( 1169 PWs) bands (ev): -53.1219 -53.1219 -25.3798 -25.3798 -24.4954 -24.4954 -24.2835 -24.2835 9.9778 9.9778 11.3440 11.3440 14.9462 14.9462 17.8521 17.8521 18.9311 18.9311 21.2469 21.2469 22.8523 22.8523 27.2059 27.2059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1167 PWs) bands (ev): -53.1348 -53.1348 -25.3639 -25.3639 -24.4661 -24.4661 -24.2286 -24.2286 9.2207 9.2207 11.5547 11.5547 15.7101 15.7101 17.2011 17.2011 18.8986 18.8986 20.3710 20.3710 23.5498 23.5498 28.0716 28.0716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1172 PWs) bands (ev): -53.1506 -53.1506 -25.3448 -25.3448 -24.4326 -24.4326 -24.1754 -24.1754 8.4705 8.4705 11.8628 11.8628 16.3586 16.3586 16.7664 16.7664 18.9717 18.9717 19.6490 19.6490 23.9522 23.9522 27.9353 27.9353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -53.1473 -53.1473 -25.3762 -25.3762 -24.4513 -24.4513 -24.1618 -24.1618 8.6144 8.6144 11.9168 11.9168 16.5027 16.5027 16.5567 16.5567 19.4444 19.4444 19.4799 19.4799 23.4583 23.4583 27.2954 27.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1173 PWs) bands (ev): -53.1458 -53.1458 -25.3630 -25.3630 -24.4474 -24.4474 -24.1803 -24.1803 8.6874 8.6874 11.7979 11.7979 16.2904 16.2904 16.7353 16.7353 19.3914 19.3914 19.5166 19.5166 23.6640 23.6640 27.7835 27.7835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0371 ( 1170 PWs) bands (ev): -53.1389 -53.1389 -25.3549 -25.3549 -24.4504 -24.4504 -24.2265 -24.2265 9.0956 9.0956 11.4410 11.4410 15.7065 15.7065 17.2799 17.2799 19.4633 19.4633 19.5760 19.5760 24.0796 24.0796 28.5521 28.5521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1485 ( 1179 PWs) bands (ev): -53.1323 -53.1323 -25.3664 -25.3664 -24.4648 -24.4648 -24.2681 -24.2681 9.7723 9.7723 10.9509 10.9509 15.0173 15.0173 18.0842 18.0842 19.4999 19.4999 19.6146 19.6146 24.9235 24.9235 28.3682 28.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.2598 ( 1176 PWs) bands (ev): -53.1214 -53.1214 -25.3933 -25.3933 -24.4916 -24.4916 -24.2833 -24.2833 10.4458 10.4458 10.6876 10.6876 14.3102 14.3102 18.9613 18.9613 19.4608 19.4608 19.6309 19.6309 26.3214 26.3214 27.5283 27.5283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1162 PWs) bands (ev): -53.1095 -53.1095 -25.4160 -25.4160 -24.5139 -24.5139 -24.2886 -24.2886 10.2273 10.2273 11.5308 11.5308 13.6101 13.6101 19.5377 19.5377 19.5641 19.5641 19.6348 19.6348 26.9856 26.9857 27.9411 27.9411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.7423 ( 1172 PWs) bands (ev): -53.1102 -53.1102 -25.4198 -25.4198 -24.5195 -24.5195 -24.3014 -24.3014 10.2074 10.2074 11.9264 11.9264 13.3226 13.3226 19.4452 19.4452 19.6155 19.6155 19.9338 19.9338 26.0020 26.0020 26.7669 26.7669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1166 PWs) bands (ev): -53.1113 -53.1113 -25.4042 -25.4042 -24.5084 -24.5084 -24.3089 -24.3089 10.3507 10.3507 11.4057 11.4057 13.9448 13.9448 18.8273 18.8273 19.5278 19.5278 20.4918 20.4918 24.2200 24.2200 26.9335 26.9335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1169 PWs) bands (ev): -53.1201 -53.1201 -25.3867 -25.3867 -24.4939 -24.4939 -24.2881 -24.2881 10.1164 10.1164 11.1962 11.1962 14.7510 14.7510 17.9518 17.9518 19.4709 19.4709 20.6992 20.6992 23.2191 23.2191 27.6254 27.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.4082 ( 1171 PWs) bands (ev): -53.1308 -53.1308 -25.3805 -25.3805 -24.4790 -24.4790 -24.2367 -24.2367 9.4436 9.4436 11.5080 11.5080 15.5590 15.5590 17.1844 17.1844 19.4405 19.4405 20.2746 20.2746 23.1003 23.1003 28.1589 28.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.2969 ( 1174 PWs) bands (ev): -53.1412 -53.1412 -25.3812 -25.3812 -24.4629 -24.4629 -24.1847 -24.1847 8.8870 8.8870 11.7983 11.7983 16.2374 16.2374 16.6860 16.6860 19.4404 19.4404 19.7673 19.7673 23.2705 23.2705 27.6146 27.6146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1575-0.1113 ( 1181 PWs) bands (ev): -53.2196 -53.2196 -25.1403 -25.1403 -24.1951 -24.1951 -24.1188 -24.1188 5.7353 5.7353 14.0326 14.0326 16.7250 16.7250 16.7698 16.7698 18.0317 18.0317 18.6819 18.6819 22.8952 22.8952 32.6292 32.6292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1183 PWs) bands (ev): -53.2273 -53.2273 -25.1221 -25.1221 -24.1711 -24.1711 -24.1064 -24.1064 5.4744 5.4744 14.4905 14.4905 16.6068 16.6068 16.6478 16.6478 18.2338 18.2338 18.5894 18.5894 22.3431 22.3431 33.1707 33.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2898 0.2898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2227 ( 1182 PWs) bands (ev): -53.2005 -53.2005 -25.1913 -25.1913 -24.2639 -24.2639 -24.1455 -24.1455 6.4728 6.4728 13.0999 13.0999 16.7723 16.7723 17.0824 17.0824 17.7764 17.7764 18.8822 18.8822 24.0634 24.0634 31.3424 31.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1177 PWs) bands (ev): -53.1736 -53.1736 -25.2621 -25.2621 -24.3519 -24.3519 -24.1759 -24.1759 7.5349 7.5349 12.2195 12.2195 16.4448 16.4448 17.2761 17.2761 18.0295 18.0295 19.2858 19.2858 24.8277 24.8277 29.7106 29.7106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 1164 PWs) bands (ev): -53.1466 -53.1466 -25.3310 -25.3310 -24.4266 -24.4266 -24.2029 -24.2029 8.6005 8.6005 11.6873 11.6873 16.0484 16.0484 17.1544 17.1544 18.7328 18.7328 19.7820 19.7820 24.3624 24.3624 28.5351 28.5351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1174 PWs) bands (ev): -53.1363 -53.1363 -25.3747 -25.3747 -24.4692 -24.4692 -24.2199 -24.2199 9.2052 9.2052 11.5873 11.5873 15.8014 15.8014 17.0322 17.0322 19.3026 19.3026 20.1092 20.1092 23.3218 23.3218 28.1312 28.1312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1178 PWs) bands (ev): -53.1923 -53.1923 -25.2143 -25.2143 -24.2962 -24.2962 -24.1406 -24.1406 6.7392 6.7392 12.8789 12.8789 16.7585 16.7585 16.9153 16.9153 18.1295 18.1295 18.8694 18.8694 24.2465 24.2465 30.3357 30.3357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0371 ( 1181 PWs) bands (ev): -53.2028 -53.2028 -25.1874 -25.1874 -24.2635 -24.2635 -24.1298 -24.1298 6.3646 6.3646 13.2768 13.2768 16.7009 16.7009 16.9031 16.9031 18.0832 18.0832 18.7747 18.7747 23.8329 23.8329 31.0021 31.0021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1182 PWs) bands (ev): -53.2005 -53.2005 -25.1913 -25.1913 -24.2639 -24.2639 -24.1455 -24.1455 6.4728 6.4728 13.0999 13.0999 16.7723 16.7723 17.0824 17.0824 17.7764 17.7764 18.8822 18.8822 24.0634 24.0634 31.3424 31.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1172 PWs) bands (ev): -53.1831 -53.1831 -25.2260 -25.2260 -24.3040 -24.3040 -24.1730 -24.1730 7.0467 7.0467 12.4769 12.4769 16.7551 16.7551 17.3291 17.3291 17.7099 17.7099 19.0374 19.0374 24.8372 24.8372 30.8933 30.8933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1171 PWs) bands (ev): -53.1621 -53.1621 -25.2809 -25.2809 -24.3695 -24.3695 -24.2068 -24.2068 7.9870 7.9870 11.7835 11.7835 16.1654 16.1654 17.8463 17.8463 17.9240 17.9240 19.3319 19.3319 25.5072 25.5072 29.9133 29.9133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.4082 ( 1175 PWs) bands (ev): -53.1429 -53.1429 -25.3368 -25.3368 -24.4337 -24.4337 -24.2428 -24.2428 9.0597 9.0597 11.2853 11.2853 15.5442 15.5442 17.8329 17.8329 18.6576 18.6576 19.8133 19.8133 25.0733 25.0733 28.8498 28.8498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1167 PWs) bands (ev): -53.1260 -53.1260 -25.3740 -25.3740 -24.4770 -24.4770 -24.2690 -24.2690 9.7863 9.7863 11.2052 11.2052 15.1612 15.1612 17.6815 17.6815 19.2820 19.2820 20.3945 20.3945 23.6469 23.6469 28.3588 28.3588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.5938 ( 1169 PWs) bands (ev): -53.1234 -53.1234 -25.3819 -25.3819 -24.4897 -24.4897 -24.2754 -24.2754 9.8887 9.8887 11.3324 11.3324 15.1204 15.1204 17.5876 17.5876 19.2182 19.2182 20.9396 20.9396 22.9015 22.9015 27.9083 27.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1168 PWs) bands (ev): -53.1316 -53.1316 -25.3595 -25.3595 -24.4674 -24.4674 -24.2570 -24.2570 9.4992 9.4992 11.3407 11.3407 15.3942 15.3942 17.6529 17.6529 18.6668 18.6668 20.5548 20.5548 23.8954 23.8954 27.8434 27.8434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1174 PWs) bands (ev): -53.1511 -53.1511 -25.3154 -25.3154 -24.4159 -24.4159 -24.2200 -24.2200 8.5772 8.5772 11.6324 11.6324 15.8877 15.8877 17.7915 17.7915 17.9626 17.9626 19.9315 19.9315 24.8387 24.8387 28.6877 28.6877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624-0.2598 ( 1177 PWs) bands (ev): -53.1736 -53.1736 -25.2621 -25.2621 -24.3519 -24.3519 -24.1759 -24.1759 7.5349 7.5349 12.2195 12.2195 16.4448 16.4448 17.2761 17.2761 18.0295 18.0295 19.2858 19.2858 24.8277 24.8277 29.7106 29.7106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.1856 ( 1168 PWs) bands (ev): -53.1627 -53.1627 -25.2981 -25.2981 -24.3880 -24.3880 -24.1636 -24.1636 7.8716 7.8716 12.0854 12.0854 16.5085 16.5085 16.8614 16.8614 18.7291 18.7291 19.2453 19.2453 24.4946 24.4946 28.5800 28.5800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0742 ( 1180 PWs) bands (ev): -53.1752 -53.1752 -25.2707 -25.2707 -24.3615 -24.3615 -24.1552 -24.1552 7.4937 7.4937 12.3277 12.3277 16.5711 16.5711 16.9184 16.9184 18.3742 18.3742 19.2037 19.2037 24.5196 24.5196 29.0335 29.0335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0371 ( 1177 PWs) bands (ev): -53.1736 -53.1736 -25.2621 -25.2621 -24.3519 -24.3519 -24.1759 -24.1759 7.5349 7.5349 12.2195 12.2195 16.4448 16.4448 17.2761 17.2761 18.0295 18.0295 19.2858 19.2858 24.8277 24.8277 29.7106 29.7106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1485 ( 1171 PWs) bands (ev): -53.1621 -53.1621 -25.2809 -25.2809 -24.3695 -24.3695 -24.2068 -24.2068 7.9870 7.9870 11.7835 11.7835 16.1654 16.1654 17.8463 17.8463 17.9240 17.9240 19.3319 19.3319 25.5072 25.5072 29.9133 29.9133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2598 ( 1170 PWs) bands (ev): -53.1464 -53.1464 -25.3205 -25.3205 -24.4129 -24.4129 -24.2352 -24.2352 8.7850 8.7850 11.2477 11.2477 15.6307 15.6307 18.1188 18.1188 18.5096 18.5096 19.3996 19.3996 26.1731 26.1731 29.2847 29.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.3711 ( 1177 PWs) bands (ev): -53.1326 -53.1326 -25.3627 -25.3627 -24.4595 -24.4595 -24.2678 -24.2678 9.7819 9.7819 10.8263 10.8263 14.9612 14.9612 18.6153 18.6153 18.7906 18.7906 19.7385 19.7385 26.0200 26.0200 28.3830 28.3830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.7423 ( 1178 PWs) bands (ev): -53.1210 -53.1210 -25.3891 -25.3891 -24.4906 -24.4906 -24.3018 -24.3018 10.4525 10.4525 10.8537 10.8537 14.4606 14.4606 18.4859 18.4859 19.3561 19.3561 20.3359 20.3359 24.5169 24.5169 27.5348 27.5348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.6309 ( 1167 PWs) bands (ev): -53.1135 -53.1135 -25.3931 -25.3931 -24.5023 -24.5023 -24.3181 -24.3181 10.4108 10.4108 11.2513 11.2513 14.4230 14.4230 18.2404 18.2404 19.3158 19.3158 21.4507 21.4507 22.7989 22.7989 26.9499 26.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2011 0.2011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.5196 ( 1168 PWs) bands (ev): -53.1189 -53.1189 -25.3809 -25.3809 -24.4953 -24.4953 -24.3018 -24.3018 10.1999 10.1999 11.2161 11.2161 14.8107 14.8107 18.0271 18.0271 18.8965 18.8965 21.4191 21.4191 22.9412 22.9412 26.9080 26.9080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1168 PWs) bands (ev): -53.1316 -53.1316 -25.3595 -25.3595 -24.4674 -24.4674 -24.2570 -24.2570 9.4992 9.4992 11.3407 11.3407 15.3942 15.3942 17.6529 17.6529 18.6668 18.6668 20.5548 20.5548 23.8954 23.8954 27.8434 27.8434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1164 PWs) bands (ev): -53.1466 -53.1466 -25.3310 -25.3310 -24.4266 -24.4266 -24.2029 -24.2029 8.6005 8.6005 11.6873 11.6873 16.0484 16.0484 17.1544 17.1544 18.7328 18.7328 19.7820 19.7820 24.3624 24.3624 28.5351 28.5351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1173 PWs) bands (ev): -53.1458 -53.1458 -25.3630 -25.3630 -24.4474 -24.4474 -24.1803 -24.1803 8.6874 8.6874 11.7979 11.7979 16.2904 16.2904 16.7353 16.7353 19.3914 19.3914 19.5166 19.5166 23.6640 23.6640 27.7835 27.7835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1172 PWs) bands (ev): -53.1506 -53.1506 -25.3448 -25.3448 -24.4326 -24.4326 -24.1754 -24.1754 8.4705 8.4705 11.8628 11.8628 16.3586 16.3586 16.7664 16.7664 18.9717 18.9717 19.6490 19.6490 23.9522 23.9522 27.9353 27.9353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1164 PWs) bands (ev): -53.1466 -53.1466 -25.3310 -25.3310 -24.4266 -24.4266 -24.2029 -24.2029 8.6005 8.6005 11.6873 11.6873 16.0484 16.0484 17.1544 17.1544 18.7328 18.7328 19.7820 19.7820 24.3624 24.3624 28.5351 28.5351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1175 PWs) bands (ev): -53.1429 -53.1429 -25.3368 -25.3368 -24.4337 -24.4337 -24.2428 -24.2428 9.0597 9.0597 11.2853 11.2853 15.5442 15.5442 17.8329 17.8329 18.6576 18.6576 19.8133 19.8133 25.0733 25.0733 28.8498 28.8498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1177 PWs) bands (ev): -53.1326 -53.1326 -25.3627 -25.3627 -24.4595 -24.4595 -24.2678 -24.2678 9.7819 9.7819 10.8263 10.8263 14.9612 14.9612 18.6153 18.6153 18.7906 18.7906 19.7385 19.7385 26.0200 26.0200 28.3830 28.3830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.3340 ( 1176 PWs) bands (ev): -53.1214 -53.1214 -25.3933 -25.3933 -24.4916 -24.4916 -24.2833 -24.2833 10.4458 10.4458 10.6876 10.6876 14.3102 14.3102 18.9613 18.9613 19.4608 19.4608 19.6309 19.6309 26.3214 26.3214 27.5283 27.5283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1166 PWs) bands (ev): -53.1106 -53.1106 -25.4097 -25.4097 -24.5095 -24.5095 -24.3045 -24.3045 10.3298 10.3298 11.4469 11.4469 13.7604 13.7604 19.1951 19.1951 19.5517 19.5517 20.0360 20.0360 25.7180 25.7180 26.8904 26.8904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1167 PWs) bands (ev): -53.1092 -53.1092 -25.4068 -25.4068 -24.5100 -24.5100 -24.3250 -24.3250 10.3934 10.3934 11.5835 11.5835 13.8157 13.8157 18.8177 18.8177 19.5508 19.5508 20.7540 20.7540 24.0865 24.0865 26.6382 26.6382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1167 PWs) bands (ev): -53.1135 -53.1135 -25.3931 -25.3931 -24.5023 -24.5023 -24.3181 -24.3181 10.4108 10.4108 11.2513 11.2513 14.4230 14.4230 18.2404 18.2404 19.3158 19.3158 21.4507 21.4507 22.7989 22.7989 26.9499 26.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2011 0.2011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.4454 ( 1169 PWs) bands (ev): -53.1234 -53.1234 -25.3819 -25.3819 -24.4897 -24.4897 -24.2754 -24.2754 9.8887 9.8887 11.3324 11.3324 15.1204 15.1204 17.5876 17.5876 19.2182 19.2182 20.9396 20.9396 22.9015 22.9015 27.9083 27.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1174 PWs) bands (ev): -53.1363 -53.1363 -25.3747 -25.3747 -24.4692 -24.4692 -24.2199 -24.2199 9.2052 9.2052 11.5873 11.5873 15.8014 15.8014 17.0322 17.0322 19.3026 19.3026 20.1092 20.1092 23.3218 23.3218 28.1312 28.1312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1174 PWs) bands (ev): -53.1412 -53.1412 -25.3812 -25.3812 -24.4629 -24.4629 -24.1847 -24.1847 8.8870 8.8870 11.7983 11.7983 16.2374 16.2374 16.6860 16.6860 19.4404 19.4404 19.7673 19.7673 23.2705 23.2705 27.6146 27.6146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3711 ( 1174 PWs) bands (ev): -53.1363 -53.1363 -25.3747 -25.3747 -24.4692 -24.4692 -24.2199 -24.2199 9.2052 9.2052 11.5873 11.5873 15.8014 15.8014 17.0322 17.0322 19.3026 19.3026 20.1092 20.1092 23.3218 23.3218 28.1312 28.1312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1167 PWs) bands (ev): -53.1260 -53.1260 -25.3740 -25.3740 -24.4770 -24.4770 -24.2690 -24.2690 9.7863 9.7863 11.2052 11.2052 15.1612 15.1612 17.6815 17.6815 19.2820 19.2820 20.3945 20.3945 23.6469 23.6469 28.3588 28.3588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.5938 ( 1178 PWs) bands (ev): -53.1210 -53.1210 -25.3891 -25.3891 -24.4906 -24.4906 -24.3018 -24.3018 10.4525 10.4525 10.8537 10.8537 14.4606 14.4606 18.4859 18.4859 19.3561 19.3561 20.3359 20.3359 24.5169 24.5169 27.5348 27.5348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7052 ( 1166 PWs) bands (ev): -53.1106 -53.1106 -25.4097 -25.4097 -24.5095 -24.5095 -24.3045 -24.3045 10.3298 10.3298 11.4469 11.4469 13.7604 13.7604 19.1951 19.1951 19.5517 19.5517 20.0360 20.0360 25.7180 25.7180 26.8904 26.8904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1172 PWs) bands (ev): -53.1102 -53.1102 -25.4198 -25.4198 -24.5195 -24.5195 -24.3014 -24.3014 10.2074 10.2074 11.9264 11.9264 13.3226 13.3226 19.4452 19.4452 19.6155 19.6155 19.9338 19.9338 26.0020 26.0020 26.7669 26.7669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1179 PWs) bands (ev): -53.1611 -53.1611 -25.2966 -25.2966 -24.3879 -24.3879 -24.2026 -24.2026 8.1519 8.1519 11.7535 11.7535 16.1365 16.1365 17.3851 17.3851 18.5109 18.5109 19.3430 19.3430 25.1164 25.1164 29.3893 29.3893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1177 PWs) bands (ev): -53.1736 -53.1736 -25.2621 -25.2621 -24.3519 -24.3519 -24.1759 -24.1759 7.5349 7.5349 12.2195 12.2195 16.4448 16.4448 17.2761 17.2761 18.0295 18.0295 19.2858 19.2858 24.8277 24.8277 29.7106 29.7106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149 0.0000 ( 1171 PWs) bands (ev): -53.1766 -53.1766 -25.2481 -25.2481 -24.3383 -24.3383 -24.1666 -24.1666 7.3195 7.3195 12.4258 12.4258 16.4759 16.4759 17.3615 17.3615 17.7674 17.7674 19.3074 19.3074 24.6575 24.6575 29.8910 29.8910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149 0.3340 ( 1175 PWs) bands (ev): -53.1429 -53.1429 -25.3368 -25.3368 -24.4337 -24.4337 -24.2428 -24.2428 9.0597 9.0597 11.2853 11.2853 15.5442 15.5442 17.8329 17.8329 18.6576 18.6576 19.8133 19.8133 25.0733 25.0733 28.8498 28.8498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1177 PWs) bands (ev): -53.1279 -53.1279 -25.3697 -25.3697 -24.4732 -24.4732 -24.2876 -24.2876 10.0036 10.0036 10.9862 10.9862 14.9750 14.9750 18.1607 18.1607 18.8027 18.8027 20.5142 20.5142 24.3864 24.3864 27.5911 27.5911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9888 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.6680 ( 1173 PWs) bands (ev): -53.1175 -53.1175 -25.3871 -25.3871 -24.4936 -24.4936 -24.3186 -24.3186 10.4639 10.4639 11.0400 11.0400 14.6781 14.6781 18.0151 18.0151 19.2440 19.2440 21.3427 21.3427 23.0384 23.0384 27.2319 27.2319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.2598 ( 1170 PWs) bands (ev): -53.1389 -53.1389 -25.3549 -25.3549 -24.4504 -24.4504 -24.2265 -24.2265 9.0956 9.0956 11.4410 11.4410 15.7065 15.7065 17.2799 17.2799 19.4633 19.4633 19.5760 19.5760 24.0796 24.0796 28.5521 28.5521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.1485 ( 1164 PWs) bands (ev): -53.1466 -53.1466 -25.3310 -25.3310 -24.4266 -24.4266 -24.2029 -24.2029 8.6005 8.6005 11.6873 11.6873 16.0484 16.0484 17.1544 17.1544 18.7328 18.7328 19.7820 19.7820 24.3624 24.3624 28.5351 28.5351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1168 PWs) bands (ev): -53.1520 -53.1520 -25.3138 -25.3138 -24.4146 -24.4146 -24.2029 -24.2029 8.4161 8.4161 11.7918 11.7918 16.0677 16.0677 17.3571 17.3571 18.1805 18.1805 19.9189 19.9189 24.5610 24.5610 28.6134 28.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9535 0.9535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.0742 ( 1174 PWs) bands (ev): -53.1511 -53.1511 -25.3154 -25.3154 -24.4159 -24.4159 -24.2200 -24.2200 8.5772 8.5772 11.6324 11.6324 15.8877 15.8877 17.7915 17.7915 17.9626 17.9626 19.9315 19.9315 24.8387 24.8387 28.6877 28.6877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199 0.1856 ( 1175 PWs) bands (ev): -53.1429 -53.1429 -25.3368 -25.3368 -24.4337 -24.4337 -24.2428 -24.2428 9.0597 9.0597 11.2853 11.2853 15.5442 15.5442 17.8329 17.8329 18.6576 18.6576 19.8133 19.8133 25.0733 25.0733 28.8498 28.8498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1179 PWs) bands (ev): -53.1323 -53.1323 -25.3664 -25.3664 -24.4648 -24.4648 -24.2681 -24.2681 9.7723 9.7723 10.9509 10.9509 15.0173 15.0173 18.0842 18.0842 19.4999 19.4999 19.6146 19.6146 24.9235 24.9235 28.3682 28.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.8165 ( 1178 PWs) bands (ev): -53.1210 -53.1210 -25.3891 -25.3891 -24.4906 -24.4906 -24.3018 -24.3018 10.4525 10.4525 10.8537 10.8537 14.4606 14.4606 18.4859 18.4859 19.3561 19.3561 20.3359 20.3359 24.5169 24.5169 27.5348 27.5348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.7052 ( 1177 PWs) bands (ev): -53.1138 -53.1138 -25.3984 -25.3984 -24.4994 -24.4994 -24.3374 -24.3374 10.6318 10.6318 11.1487 11.1487 14.2056 14.2056 18.3970 18.3970 19.5442 19.5442 21.0619 21.0619 23.7260 23.7260 26.6079 26.6079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -53.1127 -53.1127 -25.3959 -25.3959 -24.4978 -24.4978 -24.3484 -24.3484 10.7375 10.7375 11.0895 11.0895 14.3597 14.3597 18.1202 18.1202 19.5368 19.5368 22.0578 22.0578 22.4604 22.4604 26.4899 26.4899 occupation numbers 1.0000 1.0000 1.0000 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 = 0.1818 0.4199-0.4825 ( 1173 PWs) bands (ev): -53.1175 -53.1175 -25.3871 -25.3871 -24.4936 -24.4936 -24.3186 -24.3186 10.4639 10.4639 11.0400 11.0400 14.6781 14.6781 18.0151 18.0151 19.2440 19.2440 21.3427 21.3427 23.0384 23.0384 27.2319 27.2319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.3711 ( 1167 PWs) bands (ev): -53.1260 -53.1260 -25.3740 -25.3740 -24.4770 -24.4770 -24.2690 -24.2690 9.7863 9.7863 11.2052 11.2052 15.1612 15.1612 17.6815 17.6815 19.2820 19.2820 20.3945 20.3945 23.6469 23.6469 28.3588 28.3588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.1113 ( 1171 PWs) bands (ev): -53.1308 -53.1308 -25.3805 -25.3805 -24.4790 -24.4790 -24.2367 -24.2367 9.4436 9.4436 11.5080 11.5080 15.5590 15.5590 17.1844 17.1844 19.4405 19.4405 20.2746 20.2746 23.1003 23.1003 28.1589 28.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.2227 ( 1174 PWs) bands (ev): -53.1363 -53.1363 -25.3747 -25.3747 -24.4692 -24.4692 -24.2199 -24.2199 9.2052 9.2052 11.5873 11.5873 15.8014 15.8014 17.0322 17.0322 19.3026 19.3026 20.1092 20.1092 23.3218 23.3218 28.1312 28.1312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1167 PWs) bands (ev): -53.1348 -53.1348 -25.3639 -25.3639 -24.4661 -24.4661 -24.2286 -24.2286 9.2207 9.2207 11.5547 11.5547 15.7101 15.7101 17.2011 17.2011 18.8986 18.8986 20.3710 20.3710 23.5498 23.5498 28.0716 28.0716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1168 PWs) bands (ev): -53.1316 -53.1316 -25.3595 -25.3595 -24.4674 -24.4674 -24.2570 -24.2570 9.4992 9.4992 11.3407 11.3407 15.3942 15.3942 17.6529 17.6529 18.6668 18.6668 20.5548 20.5548 23.8954 23.8954 27.8434 27.8434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1177 PWs) bands (ev): -53.1279 -53.1279 -25.3697 -25.3697 -24.4732 -24.4732 -24.2876 -24.2876 10.0036 10.0036 10.9862 10.9862 14.9750 14.9750 18.1607 18.1607 18.8027 18.8027 20.5142 20.5142 24.3864 24.3864 27.5911 27.5911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9888 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.6680 ( 1178 PWs) bands (ev): -53.1210 -53.1210 -25.3891 -25.3891 -24.4906 -24.4906 -24.3018 -24.3018 10.4525 10.4525 10.8537 10.8537 14.4606 14.4606 18.4859 18.4859 19.3561 19.3561 20.3359 20.3359 24.5169 24.5169 27.5348 27.5348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.4454 ( 1166 PWs) bands (ev): -53.1113 -53.1113 -25.4042 -25.4042 -24.5084 -24.5084 -24.3089 -24.3089 10.3507 10.3507 11.4057 11.4057 13.9448 13.9448 18.8273 18.8273 19.5278 19.5278 20.4918 20.4918 24.2200 24.2200 26.9335 26.9335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1167 PWs) bands (ev): -53.1092 -53.1092 -25.4068 -25.4068 -24.5100 -24.5100 -24.3250 -24.3250 10.3934 10.3934 11.5835 11.5835 13.8157 13.8157 18.8177 18.8177 19.5508 19.5508 20.7540 20.7540 24.0865 24.0865 26.6382 26.6382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1177 PWs) bands (ev): -53.1138 -53.1138 -25.3984 -25.3984 -24.4994 -24.4994 -24.3374 -24.3374 10.6318 10.6318 11.1487 11.1487 14.2056 14.2056 18.3970 18.3970 19.5442 19.5442 21.0619 21.0619 23.7260 23.7260 26.6079 26.6079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1173 PWs) bands (ev): -53.1175 -53.1175 -25.3871 -25.3871 -24.4936 -24.4936 -24.3186 -24.3186 10.4639 10.4639 11.0400 11.0400 14.6781 14.6781 18.0151 18.0151 19.2440 19.2440 21.3427 21.3427 23.0384 23.0384 27.2319 27.2319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.0000 ( 1169 PWs) bands (ev): -53.1234 -53.1234 -25.3819 -25.3819 -24.4897 -24.4897 -24.2754 -24.2754 9.8887 9.8887 11.3324 11.3324 15.1204 15.1204 17.5876 17.5876 19.2182 19.2182 20.9396 20.9396 22.9015 22.9015 27.9083 27.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1169 PWs) bands (ev): -53.1201 -53.1201 -25.3867 -25.3867 -24.4939 -24.4939 -24.2881 -24.2881 10.1164 10.1164 11.1962 11.1962 14.7510 14.7510 17.9518 17.9518 19.4709 19.4709 20.6992 20.6992 23.2191 23.2191 27.6254 27.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.1856 ( 1167 PWs) bands (ev): -53.1260 -53.1260 -25.3740 -25.3740 -24.4770 -24.4770 -24.2690 -24.2690 9.7863 9.7863 11.2052 11.2052 15.1612 15.1612 17.6815 17.6815 19.2820 19.2820 20.3945 20.3945 23.6469 23.6469 28.3588 28.3588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.2969 ( 1168 PWs) bands (ev): -53.1316 -53.1316 -25.3595 -25.3595 -24.4674 -24.4674 -24.2570 -24.2570 9.4992 9.4992 11.3407 11.3407 15.3942 15.3942 17.6529 17.6529 18.6668 18.6668 20.5548 20.5548 23.8954 23.8954 27.8434 27.8434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1171 PWs) bands (ev): -53.1345 -53.1345 -25.3528 -25.3528 -24.4659 -24.4659 -24.2522 -24.2522 9.3877 9.3877 11.4221 11.4221 15.4449 15.4449 17.7641 17.7641 18.3059 18.3059 20.6434 20.6434 23.9573 23.9573 27.5721 27.5721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823-0.3711 ( 1167 PWs) bands (ev): -53.1135 -53.1135 -25.3931 -25.3931 -24.5023 -24.5023 -24.3181 -24.3181 10.4108 10.4108 11.2513 11.2513 14.4230 14.4230 18.2404 18.2404 19.3158 19.3158 21.4507 21.4507 22.7989 22.7989 26.9499 26.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2011 0.2011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823-0.2598 ( 1176 PWs) bands (ev): -53.1127 -53.1127 -25.3959 -25.3959 -24.4978 -24.4978 -24.3484 -24.3484 10.7375 10.7375 11.0895 11.0895 14.3597 14.3597 18.1202 18.1202 19.5368 19.5368 22.0578 22.0578 22.4604 22.4604 26.4899 26.4899 occupation numbers 1.0000 1.0000 1.0000 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 = 0.2727-0.5774 0.0371 ( 1169 PWs) bands (ev): -53.1219 -53.1219 -25.3798 -25.3798 -24.4954 -24.4954 -24.2835 -24.2835 9.9778 9.9778 11.3440 11.3440 14.9462 14.9462 17.8521 17.8521 18.9311 18.9311 21.2469 21.2469 22.8523 22.8523 27.2059 27.2059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1169 PWs) bands (ev): -53.1234 -53.1234 -25.3819 -25.3819 -24.4897 -24.4897 -24.2754 -24.2754 9.8887 9.8887 11.3324 11.3324 15.1204 15.1204 17.5876 17.5876 19.2182 19.2182 20.9396 20.9396 22.9015 22.9015 27.9083 27.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1168 PWs) bands (ev): -53.1189 -53.1189 -25.3809 -25.3809 -24.4953 -24.4953 -24.3018 -24.3018 10.1999 10.1999 11.2161 11.2161 14.8107 14.8107 18.0271 18.0271 18.8965 18.8965 21.4191 21.4191 22.9412 22.9412 26.9080 26.9080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1173 PWs) bands (ev): -53.1175 -53.1175 -25.3871 -25.3871 -24.4936 -24.4936 -24.3186 -24.3186 10.4639 10.4639 11.0400 11.0400 14.6781 14.6781 18.0151 18.0151 19.2440 19.2440 21.3427 21.3427 23.0384 23.0384 27.2319 27.2319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774-0.5196 ( 1167 PWs) bands (ev): -53.1135 -53.1135 -25.3931 -25.3931 -24.5023 -24.5023 -24.3181 -24.3181 10.4108 10.4108 11.2513 11.2513 14.4230 14.4230 18.2404 18.2404 19.3158 19.3158 21.4507 21.4507 22.7989 22.7989 26.9499 26.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2011 0.2011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774-0.4082 ( 1154 PWs) bands (ev): -53.1084 -53.1084 -25.3950 -25.3950 -24.5089 -24.5089 -24.3130 -24.3130 10.3290 10.3290 11.4418 11.4418 14.2657 14.2657 18.4873 18.4873 19.1487 19.1487 21.7026 21.7026 22.5144 22.5144 26.7156 26.7156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 18.2216 ev ! total energy = -173.58317514 Ry Harris-Foulkes estimate = -173.58317514 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -59.53457286 Ry hartree contribution = 38.42590084 Ry xc contribution = -21.58301445 Ry ewald contribution = -130.89142992 Ry smearing contrib. (-TS) = -0.00005873 Ry convergence has been achieved in 7 iterations Writing output data file CrH2.save init_run : 0.99s CPU 1.10s WALL ( 1 calls) electrons : 20.82s CPU 22.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.82s CPU 0.86s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 18.76s CPU 20.18s WALL ( 7 calls) sum_band : 1.96s CPU 2.05s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.00s CPU 0.01s WALL ( 8 calls) newd : 0.06s CPU 0.07s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 2190 calls) cegterg : 18.30s CPU 18.93s WALL ( 1022 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.01s WALL ( 1022 calls) addusdens : 0.00s CPU 0.00s WALL ( 7 calls) Called by *egterg: h_psi : 10.53s CPU 10.95s WALL ( 3712 calls) s_psi : 0.06s CPU 0.06s WALL ( 3712 calls) g_psi : 0.01s CPU 0.02s WALL ( 2544 calls) cdiaghg : 7.10s CPU 7.24s WALL ( 3566 calls) cegterg:over : 0.43s CPU 0.48s WALL ( 2544 calls) cegterg:upda : 0.30s CPU 0.34s WALL ( 2544 calls) cegterg:last : 0.18s CPU 0.16s WALL ( 1022 calls) cdiaghg:chol : 0.41s CPU 0.40s WALL ( 3566 calls) cdiaghg:inve : 0.08s CPU 0.08s WALL ( 3566 calls) cdiaghg:para : 0.52s CPU 0.53s WALL ( 7132 calls) Called by h_psi: h_psi:vloc : 9.78s CPU 10.19s WALL ( 3712 calls) h_psi:vnl : 0.74s CPU 0.75s WALL ( 3712 calls) add_vuspsi : 0.37s CPU 0.40s WALL ( 3712 calls) General routines calbec : 0.45s CPU 0.45s WALL ( 4734 calls) fft : 0.00s CPU 0.01s WALL ( 147 calls) fftw : 11.07s CPU 11.51s WALL ( 317036 calls) Parallel routines fft_scatter : 5.95s CPU 6.25s WALL ( 317183 calls) PWSCF : 23.93s CPU 28.73s WALL This run was terminated on: 17:26:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=