Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:56: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 12 4 351 160 30 Max 21 13 6 354 172 33 Sum 721 433 151 12675 5961 1139 bravais-lattice index = 14 lattice parameter (alat) = 5.3583 a.u. unit-cell volume = 108.7852 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 5.358315 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 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 PseudoPot. # 2 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Rh 17.00 102.90550 Rh( 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: 12675 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 5961 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 46, 26) NL pseudopotentials 0.01 Mb ( 23, 36) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 353) G-vector shells 0.00 Mb ( 125) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 46, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.03 Mb ( 36, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 17.99950, renormalised to 18.00000 Starting wfc are 22 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.2 secs per-process dynamical memory: 17.3 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 3.5 total cpu time spent up to now is 9.8 secs total energy = -227.63390677 Ry Harris-Foulkes estimate = -227.63467006 Ry estimated scf accuracy < 0.00207568 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 1.4 total cpu time spent up to now is 12.2 secs total energy = -227.63399866 Ry Harris-Foulkes estimate = -227.63403240 Ry estimated scf accuracy < 0.00008901 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-07, avg # of iterations = 2.2 total cpu time spent up to now is 15.2 secs total energy = -227.63400565 Ry Harris-Foulkes estimate = -227.63402405 Ry estimated scf accuracy < 0.00003340 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 2.0 total cpu time spent up to now is 18.0 secs total energy = -227.63401423 Ry Harris-Foulkes estimate = -227.63401453 Ry estimated scf accuracy < 0.00000090 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-09, avg # of iterations = 3.0 total cpu time spent up to now is 21.5 secs total energy = -227.63401453 Ry Harris-Foulkes estimate = -227.63401454 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 2.0 total cpu time spent up to now is 24.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev): -58.2565 -58.2565 -28.6571 -28.6571 -24.7125 -24.7125 -24.7125 -24.7125 9.3890 9.3890 17.3057 17.3057 17.3057 17.3057 17.5570 17.5570 18.9869 18.9869 18.9869 18.9869 31.7949 31.7949 35.3875 35.3875 37.1042 37.1042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1113 ( 737 PWs) bands (ev): -58.2519 -58.2519 -28.6700 -28.6700 -24.7412 -24.7412 -24.7178 -24.7178 9.6509 9.6509 17.2263 17.2263 17.3865 17.3865 17.6213 17.6213 18.8972 18.8972 18.9379 18.9379 30.6769 30.6769 35.7093 35.7093 37.5528 37.5528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2227 ( 760 PWs) bands (ev): -58.2396 -58.2396 -28.7048 -28.7048 -24.8171 -24.8171 -24.7321 -24.7321 10.3989 10.3989 16.9043 16.9043 17.4863 17.4863 17.7909 17.7909 18.8135 18.8135 18.9626 18.9626 28.8307 28.8307 35.9696 35.9696 38.6162 38.6162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3340 ( 757 PWs) bands (ev): -58.2232 -58.2232 -28.7511 -28.7511 -24.9142 -24.9142 -24.7507 -24.7507 11.5179 11.5179 16.4296 16.4296 17.3584 17.3584 17.6666 17.6666 19.1704 19.1704 19.3449 19.3449 27.3388 27.3388 34.4541 34.4541 39.8602 39.8602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4454 ( 757 PWs) bands (ev): -58.2080 -58.2080 -28.7945 -28.7945 -25.0011 -25.0011 -24.7678 -24.7678 12.8150 12.8150 15.8454 15.8454 17.1157 17.1157 17.3893 17.3893 19.7664 19.7664 19.9218 19.9218 26.5136 26.5136 32.0575 32.0575 39.6476 39.6477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5567 ( 763 PWs) bands (ev): -58.1991 -58.1991 -28.8206 -28.8206 -25.0517 -25.0517 -24.7779 -24.7779 14.0423 14.0423 15.1056 15.1056 16.9535 16.9535 17.2098 17.2098 20.1888 20.1888 20.3359 20.3359 26.3451 26.3451 30.3093 30.3093 38.7061 38.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0450 0.0450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0371 ( 737 PWs) bands (ev): -58.2519 -58.2519 -28.6700 -28.6700 -24.7412 -24.7412 -24.7178 -24.7178 9.6509 9.6509 17.2263 17.2263 17.3865 17.3865 17.6213 17.6213 18.8972 18.8972 18.9379 18.9379 30.6769 30.6769 35.7093 35.7093 37.5528 37.5529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.0742 ( 737 PWs) bands (ev): -58.2504 -58.2504 -28.6742 -28.6742 -24.7434 -24.7434 -24.7269 -24.7269 9.7312 9.7312 17.1344 17.1344 17.4726 17.4726 17.6787 17.6787 18.6946 18.6946 19.0748 19.0748 30.5682 30.5682 35.8541 35.8541 37.0607 37.0607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1856 ( 751 PWs) bands (ev): -58.2406 -58.2406 -28.7015 -28.7015 -24.8010 -24.8010 -24.7406 -24.7406 10.2946 10.2946 16.8766 16.8766 17.5868 17.5868 17.8669 17.8669 18.5012 18.5012 19.1640 19.1640 29.3243 29.3243 36.2075 36.2075 37.2563 37.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 751 PWs) bands (ev): -58.2255 -58.2255 -28.7436 -28.7436 -24.8895 -24.8895 -24.7591 -24.7591 11.2483 11.2483 16.5081 16.5081 17.3843 17.3843 17.8360 17.8360 18.8585 18.8585 19.4721 19.4721 27.9034 27.9034 35.0840 35.0840 37.6339 37.6339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.4082 ( 760 PWs) bands (ev): -58.2100 -58.2100 -28.7877 -28.7877 -24.9779 -24.9779 -24.7785 -24.7785 12.4202 12.4202 15.9703 15.9703 17.1667 17.1667 17.6053 17.6053 19.5534 19.5534 19.9832 19.9832 26.8610 26.8610 32.7995 32.7995 37.7027 37.7027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.5196 ( 750 PWs) bands (ev): -58.1989 -58.1989 -28.8193 -28.8193 -25.0392 -25.0392 -24.7923 -24.7923 13.5894 13.5894 15.2571 15.2571 17.1227 17.1227 17.4138 17.4138 20.1883 20.1883 20.3678 20.3678 26.3762 26.3762 30.8519 30.8519 37.6330 37.6330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.5938 ( 752 PWs) bands (ev): -58.1959 -58.1959 -28.8279 -28.8279 -25.0557 -25.0557 -24.7961 -24.7961 14.2878 14.2878 14.7071 14.7071 17.1030 17.1030 17.3635 17.3635 20.2283 20.2283 20.6142 20.6142 26.3137 26.3137 30.2650 30.2650 37.4027 37.4028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.4825 ( 750 PWs) bands (ev): -58.2019 -58.2019 -28.8107 -28.8107 -25.0229 -25.0229 -24.7884 -24.7884 13.2701 13.2701 15.5179 15.5179 17.1152 17.1152 17.4007 17.4007 19.7430 19.7430 20.5004 20.5004 26.5041 26.5041 31.3996 31.3996 37.2657 37.2657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 752 PWs) bands (ev): -58.2150 -58.2150 -28.7734 -28.7734 -24.9504 -24.9504 -24.7715 -24.7715 12.0618 12.0618 16.2234 16.2234 17.2066 17.2066 17.6132 17.6132 19.0562 19.0562 20.0140 20.0140 27.1449 27.1449 33.5527 33.5527 37.7252 37.7252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.2598 ( 754 PWs) bands (ev): -58.2310 -58.2310 -28.7285 -28.7285 -24.8601 -24.8601 -24.7502 -24.7502 10.9208 10.9208 16.7175 16.7175 17.4234 17.4234 17.8704 17.8704 18.5198 18.5198 19.4371 19.4371 28.2671 28.2671 35.4634 35.4634 37.9514 37.9514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 751 PWs) bands (ev): -58.2448 -58.2448 -28.6901 -28.6901 -24.7816 -24.7816 -24.7302 -24.7302 10.0684 10.0684 17.0434 17.0434 17.4915 17.4915 17.7558 17.7558 18.6247 18.6247 19.0781 19.0781 29.6308 29.6308 36.0113 36.0113 37.2072 37.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0742 ( 760 PWs) bands (ev): -58.2396 -58.2396 -28.7048 -28.7048 -24.8171 -24.8171 -24.7321 -24.7321 10.3989 10.3989 16.9043 16.9043 17.4863 17.4863 17.7909 17.7909 18.8135 18.8135 18.9626 18.9626 28.8307 28.8307 35.9696 35.9696 38.6162 38.7238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.0371 ( 751 PWs) bands (ev): -58.2406 -58.2406 -28.7015 -28.7015 -24.8010 -24.8010 -24.7406 -24.7406 10.2946 10.2946 16.8766 16.8766 17.5868 17.5868 17.8669 17.8669 18.5012 18.5012 19.1640 19.1640 29.3243 29.3243 36.2075 36.2075 37.2563 37.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -58.2338 -58.2338 -28.7196 -28.7196 -24.8243 -24.8243 -24.7654 -24.7654 10.6055 10.6055 16.5815 16.5815 17.8200 17.8200 18.1859 18.1859 18.2060 18.2060 19.3222 19.3222 29.2840 29.2840 36.1855 36.1855 36.4760 36.4760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 746 PWs) bands (ev): -58.2213 -58.2213 -28.7538 -28.7538 -24.8898 -24.8898 -24.7877 -24.7877 11.2488 11.2488 16.2780 16.2780 17.4914 17.4914 18.3286 18.3286 18.7704 18.7704 19.5885 19.5885 28.5396 28.5396 35.0908 35.0908 35.7878 35.7878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 749 PWs) bands (ev): -58.2071 -58.2071 -28.7932 -28.7932 -24.9658 -24.9658 -24.8106 -24.8106 12.0708 12.0708 15.9938 15.9938 17.1603 17.1603 18.2008 18.2008 19.6607 19.6607 20.0807 20.0807 27.5202 27.5202 33.0633 33.0633 35.4435 35.4435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4825 ( 754 PWs) bands (ev): -58.1957 -58.1957 -28.8251 -28.8251 -25.0252 -25.0252 -24.8302 -24.8302 12.8852 12.8852 15.5892 15.5892 17.1755 17.1755 17.9567 17.9567 20.3546 20.3546 20.7246 20.7246 26.6057 26.6057 31.1606 31.1606 35.5476 35.5476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.6309 ( 751 PWs) bands (ev): -58.1906 -58.1906 -28.8393 -28.8393 -25.0509 -25.0509 -24.8393 -24.8393 13.4914 13.4914 15.2210 15.2210 17.2660 17.2660 17.7772 17.7772 20.2695 20.2695 21.3957 21.3957 26.2036 26.2036 30.2746 30.2746 35.9675 35.9675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8610 0.8610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.5196 ( 757 PWs) bands (ev): -58.1936 -58.1936 -28.8311 -28.8311 -25.0367 -25.0367 -24.8337 -24.8337 13.4537 13.4537 15.3828 15.3828 17.0802 17.0802 17.7164 17.7164 19.7414 19.7414 21.4147 21.4147 26.5881 26.5881 30.6820 30.6820 35.2423 35.2423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 749 PWs) bands (ev): -58.2036 -58.2036 -28.8034 -28.8034 -24.9884 -24.9884 -24.8131 -24.8131 12.7274 12.7274 16.0661 16.0661 16.7835 16.7835 17.8247 17.8247 19.0198 19.0198 20.9343 20.9343 27.2163 27.2163 32.2033 32.2033 35.5291 35.5291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.2969 ( 758 PWs) bands (ev): -58.2177 -58.2177 -28.7652 -28.7652 -24.9225 -24.9225 -24.7821 -24.7821 11.7684 11.7684 16.5678 16.5678 16.9441 16.9441 18.0504 18.0504 18.3946 18.3946 20.1883 20.1883 27.7598 27.7598 34.0331 34.0331 37.0583 37.0583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.1856 ( 754 PWs) bands (ev): -58.2310 -58.2310 -28.7285 -28.7285 -24.8601 -24.8601 -24.7502 -24.7502 10.9208 10.9208 16.7175 16.7175 17.4234 17.4234 17.8704 17.8704 18.5198 18.5198 19.4371 19.4371 28.2671 28.2671 35.4634 35.4634 37.9514 37.9514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 757 PWs) bands (ev): -58.2232 -58.2232 -28.7511 -28.7511 -24.9142 -24.9142 -24.7507 -24.7507 11.5179 11.5179 16.4296 16.4296 17.3584 17.3584 17.6666 17.6666 19.1704 19.1704 19.3449 19.3449 27.3388 27.3388 34.4541 34.4541 39.8602 39.8602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 751 PWs) bands (ev): -58.2255 -58.2255 -28.7436 -28.7436 -24.8895 -24.8895 -24.7591 -24.7591 11.2483 11.2483 16.5081 16.5081 17.3843 17.3843 17.8360 17.8360 18.8585 18.8585 19.4721 19.4721 27.9034 27.9034 35.0840 35.0840 37.6339 37.6340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 746 PWs) bands (ev): -58.2213 -58.2213 -28.7538 -28.7538 -24.8898 -24.8898 -24.7877 -24.7877 11.2488 11.2488 16.2780 16.2780 17.4914 17.4914 18.3286 18.3286 18.7704 18.7704 19.5885 19.5885 28.5396 28.5396 35.0908 35.0908 35.7878 35.7878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 737 PWs) bands (ev): -58.2119 -58.2119 -28.7785 -28.7785 -24.9262 -24.9262 -24.8157 -24.8157 11.4484 11.4484 15.9162 15.9162 17.8240 17.8240 18.8677 18.8677 18.9974 18.9974 19.6714 19.6714 28.7057 28.7057 34.1415 34.1415 34.5197 34.5197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 749 PWs) bands (ev): -58.2005 -58.2005 -28.8098 -28.8098 -24.9802 -24.9802 -24.8413 -24.8413 11.7706 11.7706 15.6855 15.6855 17.8784 17.8784 19.0465 19.0465 19.7855 19.7855 20.1082 20.1082 28.1338 28.1338 32.6185 32.6185 33.5164 33.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 757 PWs) bands (ev): -58.1904 -58.1904 -28.8373 -28.8373 -25.0246 -25.0246 -24.8671 -24.8671 12.1673 12.1673 15.6207 15.6207 17.7248 17.7248 18.8156 18.8156 20.4298 20.4298 21.2855 21.2855 27.0571 27.0571 30.6116 30.6116 33.3868 33.3868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.6680 ( 744 PWs) bands (ev): -58.1848 -58.1848 -28.8521 -28.8521 -25.0458 -25.0458 -24.8848 -24.8848 12.6100 12.6100 15.6350 15.6350 17.5242 17.5242 18.5373 18.5373 20.3594 20.3594 22.5943 22.5943 26.1379 26.1379 29.2815 29.2815 34.2144 34.2144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.5567 ( 742 PWs) bands (ev): -58.1856 -58.1856 -28.8499 -28.8499 -25.0424 -25.0424 -24.8833 -24.8833 13.0144 13.0144 15.7095 15.7095 17.1464 17.1464 18.2961 18.2961 19.8772 19.8772 22.5639 22.5639 26.7178 26.7178 28.9463 28.9463 34.9318 34.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 754 PWs) bands (ev): -58.1928 -58.1928 -28.8318 -28.8318 -25.0210 -25.0210 -24.8567 -24.8567 13.1314 13.1314 15.9091 15.9091 16.6887 16.6887 18.0862 18.0862 19.3131 19.3131 21.8191 21.8191 27.2476 27.2476 30.2594 30.2594 34.6219 34.6219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.3340 ( 749 PWs) bands (ev): -58.2036 -58.2036 -28.8034 -28.8034 -24.9884 -24.9884 -24.8131 -24.8131 12.7274 12.7274 16.0661 16.0661 16.7835 16.7835 17.8247 17.8247 19.0198 19.0198 20.9343 20.9343 27.2163 27.2163 32.2033 32.2033 35.5291 35.5291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.2227 ( 752 PWs) bands (ev): -58.2150 -58.2150 -28.7734 -28.7734 -24.9504 -24.9504 -24.7715 -24.7715 12.0618 12.0618 16.2234 16.2234 17.2066 17.2066 17.6132 17.6132 19.0562 19.0562 20.0140 20.0140 27.1449 27.1449 33.5527 33.5527 37.7252 37.7252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.1485 ( 757 PWs) bands (ev): -58.2080 -58.2080 -28.7945 -28.7945 -25.0011 -25.0011 -24.7678 -24.7678 12.8150 12.8150 15.8454 15.8454 17.1157 17.1157 17.3893 17.3893 19.7664 19.7664 19.9218 19.9218 26.5136 26.5136 32.0575 32.0575 39.6476 39.6477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0371 ( 760 PWs) bands (ev): -58.2100 -58.2100 -28.7877 -28.7877 -24.9779 -24.9779 -24.7785 -24.7785 12.4202 12.4202 15.9703 15.9703 17.1667 17.1667 17.6053 17.6053 19.5534 19.5534 19.9832 19.9832 26.8610 26.8610 32.7995 32.7995 37.7027 37.7027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.0742 ( 749 PWs) bands (ev): -58.2071 -58.2071 -28.7932 -28.7932 -24.9658 -24.9658 -24.8106 -24.8106 12.0708 12.0708 15.9938 15.9938 17.1603 17.1603 18.2008 18.2008 19.6607 19.6607 20.0807 20.0807 27.5202 27.5202 33.0633 33.0633 35.4435 35.4435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1856 ( 749 PWs) bands (ev): -58.2005 -58.2005 -28.8098 -28.8098 -24.9802 -24.9802 -24.8413 -24.8413 11.7706 11.7706 15.6855 15.6855 17.8784 17.8784 19.0465 19.0465 19.7855 19.7855 20.1082 20.1082 28.1338 28.1338 32.6185 32.6185 33.5164 33.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2969 ( 753 PWs) bands (ev): -58.1921 -58.1921 -28.8320 -28.8320 -25.0159 -25.0159 -24.8618 -24.8618 11.6045 11.6045 15.3633 15.3633 19.1166 19.1166 19.8327 19.8327 19.8542 19.8542 20.1142 20.1142 28.0597 28.0597 31.8918 31.8918 32.2839 32.2839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.4082 ( 754 PWs) bands (ev): -58.1846 -58.1846 -28.8520 -28.8520 -25.0459 -25.0459 -24.8829 -24.8829 11.6458 11.6458 15.2704 15.2704 19.1301 19.1301 19.7314 19.7314 20.4844 20.4844 21.4427 21.4427 27.2010 27.2010 30.2935 30.2935 31.6021 31.6021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 750 PWs) bands (ev): -58.1803 -58.1803 -28.8629 -28.8629 -25.0549 -25.0549 -24.9043 -24.9043 11.9208 11.9208 15.4164 15.4164 18.5384 18.5384 19.3939 19.3939 20.5092 20.5092 23.5725 23.5725 25.9257 25.9257 28.4072 28.4072 32.2006 32.2006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 740 PWs) bands (ev): -58.1807 -58.1807 -28.8619 -28.8619 -25.0483 -25.0483 -24.9103 -24.9103 12.4076 12.4076 15.6725 15.6725 17.7665 17.7665 18.9129 18.9129 20.1788 20.1788 23.8933 23.8933 26.3767 26.3767 27.4074 27.4074 33.7818 33.7818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.4825 ( 742 PWs) bands (ev): -58.1856 -58.1856 -28.8499 -28.8499 -25.0424 -25.0424 -24.8833 -24.8833 13.0144 13.0144 15.7095 15.7095 17.1464 17.1464 18.2961 18.2961 19.8772 19.8772 22.5639 22.5639 26.7178 26.7178 28.9463 28.9463 34.9318 34.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 757 PWs) bands (ev): -58.1936 -58.1936 -28.8311 -28.8311 -25.0367 -25.0367 -24.8337 -24.8337 13.4537 13.4537 15.3828 15.3828 17.0802 17.0802 17.7164 17.7164 19.7414 19.7414 21.4147 21.4147 26.5881 26.5881 30.6820 30.6820 35.2423 35.2423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 750 PWs) bands (ev): -58.2019 -58.2019 -28.8107 -28.8107 -25.0229 -25.0229 -24.7884 -24.7884 13.2701 13.2701 15.5179 15.5179 17.1152 17.1152 17.4007 17.4007 19.7430 19.7430 20.5004 20.5004 26.5041 26.5041 31.3996 31.3996 37.2657 37.2657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 763 PWs) bands (ev): -58.1991 -58.1991 -28.8206 -28.8206 -25.0517 -25.0517 -24.7779 -24.7779 14.0423 14.0423 15.1056 15.1056 16.9535 16.9535 17.2098 17.2098 20.1888 20.1888 20.3359 20.3359 26.3451 26.3451 30.3093 30.3093 38.7061 38.7061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0450 0.0450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0742 ( 750 PWs) bands (ev): -58.1989 -58.1989 -28.8193 -28.8193 -25.0392 -25.0392 -24.7923 -24.7923 13.5894 13.5894 15.2571 15.2571 17.1227 17.1227 17.4138 17.4138 20.1883 20.1883 20.3678 20.3678 26.3762 26.3762 30.8519 30.8519 37.6330 37.6330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.0371 ( 754 PWs) bands (ev): -58.1957 -58.1957 -28.8251 -28.8251 -25.0252 -25.0252 -24.8302 -24.8302 12.8852 12.8852 15.5892 15.5892 17.1755 17.1755 17.9567 17.9567 20.3546 20.3546 20.7246 20.7246 26.6057 26.6057 31.1606 31.1606 35.5476 35.5476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1485 ( 757 PWs) bands (ev): -58.1904 -58.1904 -28.8373 -28.8373 -25.0246 -25.0246 -24.8671 -24.8671 12.1673 12.1673 15.6207 15.6207 17.7248 17.7248 18.8156 18.8156 20.4298 20.4298 21.2855 21.2855 27.0571 27.0571 30.6116 30.6116 33.3868 33.3868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.2598 ( 754 PWs) bands (ev): -58.1846 -58.1846 -28.8520 -28.8520 -25.0459 -25.0459 -24.8829 -24.8829 11.6458 11.6458 15.2704 15.2704 19.1301 19.1301 19.7314 19.7314 20.4844 20.4844 21.4427 21.4427 27.2010 27.2010 30.2935 30.2935 31.6021 31.6021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -58.1801 -58.1801 -28.8635 -28.8635 -25.0675 -25.0675 -24.8890 -24.8890 11.4151 11.4151 15.0576 15.0576 20.1506 20.1506 20.5167 20.5167 20.7710 20.7710 21.2867 21.2867 26.5710 26.5710 30.4054 30.4054 30.7932 30.7932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.5249-0.7423 ( 744 PWs) bands (ev): -58.1786 -58.1786 -28.8675 -28.8675 -25.0697 -25.0697 -24.8984 -24.8984 11.5088 11.5088 15.1228 15.1228 19.7651 19.7651 20.0164 20.0164 20.7023 20.7023 22.9024 22.9024 25.9243 25.9243 29.3203 29.3203 30.8451 30.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 750 PWs) bands (ev): -58.1803 -58.1803 -28.8629 -28.8629 -25.0549 -25.0549 -24.9043 -24.9043 11.9208 11.9208 15.4164 15.4164 18.5384 18.5384 19.3939 19.3939 20.5092 20.5092 23.5725 23.5725 25.9257 25.9257 28.4072 28.4072 32.2006 32.2006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 744 PWs) bands (ev): -58.1848 -58.1848 -28.8521 -28.8521 -25.0458 -25.0458 -24.8848 -24.8848 12.6100 12.6100 15.6350 15.6350 17.5242 17.5242 18.5373 18.5373 20.3594 20.3594 22.5943 22.5943 26.1379 26.1379 29.2815 29.2815 34.2144 34.2144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.4082 ( 751 PWs) bands (ev): -58.1906 -58.1906 -28.8393 -28.8393 -25.0509 -25.0509 -24.8393 -24.8393 13.4914 13.4914 15.2210 15.2210 17.2660 17.2660 17.7772 17.7772 20.2695 20.2695 21.3957 21.3957 26.2036 26.2036 30.2746 30.2746 35.9675 35.9676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8610 0.8610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.2969 ( 752 PWs) bands (ev): -58.1959 -58.1959 -28.8279 -28.8279 -25.0557 -25.0557 -24.7961 -24.7961 14.2878 14.2878 14.7071 14.7071 17.1030 17.1030 17.3635 17.3635 20.2283 20.2283 20.6142 20.6142 26.3137 26.3137 30.2650 30.2650 37.4028 37.4028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.1113 ( 751 PWs) bands (ev): -58.2406 -58.2406 -28.7015 -28.7015 -24.8010 -24.8010 -24.7406 -24.7406 10.2946 10.2946 16.8766 16.8766 17.5868 17.5868 17.8669 17.8669 18.5012 18.5012 19.1640 19.1640 29.3243 29.3243 36.2075 36.2075 37.2563 37.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 751 PWs) bands (ev): -58.2448 -58.2448 -28.6901 -28.6901 -24.7816 -24.7816 -24.7302 -24.7302 10.0684 10.0684 17.0434 17.0434 17.4915 17.4915 17.7558 17.7558 18.6247 18.6247 19.0781 19.0781 29.6308 29.6308 36.0113 36.0113 37.2072 37.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2227 ( 758 PWs) bands (ev): -58.2295 -58.2295 -28.7322 -28.7322 -24.8579 -24.8579 -24.7633 -24.7633 10.9322 10.9322 16.6091 16.6091 17.4497 17.4497 18.1438 18.1438 18.3753 18.3753 19.4997 19.4997 28.5717 28.5717 35.4807 35.4807 37.4139 37.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 753 PWs) bands (ev): -58.2148 -58.2148 -28.7728 -28.7728 -24.9350 -24.9350 -24.7890 -24.7890 11.8529 11.8529 16.3155 16.3155 17.0484 17.0484 18.0454 18.0454 18.8469 18.8469 20.1300 20.1300 27.6751 27.6751 33.8924 33.8924 36.3177 36.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 756 PWs) bands (ev): -58.2013 -58.2013 -28.8105 -28.8105 -25.0057 -25.0057 -24.8116 -24.8116 12.8419 12.8419 15.7654 15.7654 17.0048 17.0048 17.7866 17.7866 19.5887 19.5887 20.7535 20.7535 26.8647 26.8647 31.8837 31.8837 35.6458 35.6458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 750 PWs) bands (ev): -58.1932 -58.1932 -28.8330 -28.8330 -25.0472 -25.0472 -24.8248 -24.8248 13.6223 13.6223 15.1616 15.1616 17.1885 17.1885 17.6417 17.6417 20.1435 20.1435 21.1181 21.1181 26.3218 26.3218 30.5545 30.5545 35.6224 35.6224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 751 PWs) bands (ev): -58.2255 -58.2255 -28.7436 -28.7436 -24.8895 -24.8895 -24.7591 -24.7591 11.2483 11.2483 16.5081 16.5081 17.3843 17.3843 17.8360 17.8360 18.8585 18.8585 19.4721 19.4721 27.9034 27.9034 35.0840 35.0840 37.6339 37.6339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0371 ( 754 PWs) bands (ev): -58.2310 -58.2310 -28.7285 -28.7285 -24.8601 -24.8601 -24.7502 -24.7502 10.9208 10.9208 16.7175 16.7175 17.4234 17.4234 17.8704 17.8704 18.5198 18.5198 19.4371 19.4371 28.2671 28.2671 35.4634 35.4634 37.9514 37.9514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 758 PWs) bands (ev): -58.2295 -58.2295 -28.7322 -28.7322 -24.8579 -24.8579 -24.7633 -24.7633 10.9322 10.9322 16.6091 16.6091 17.4497 17.4497 18.1438 18.1438 18.3753 18.3753 19.4997 19.4997 28.5717 28.5717 35.4807 35.4807 37.4139 37.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 746 PWs) bands (ev): -58.2213 -58.2213 -28.7538 -28.7538 -24.8898 -24.8898 -24.7877 -24.7877 11.2488 11.2488 16.2780 16.2780 17.4914 17.4914 18.3286 18.3286 18.7704 18.7704 19.5885 19.5885 28.5396 28.5396 35.0908 35.0908 35.7878 35.7878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 746 PWs) bands (ev): -58.2093 -58.2093 -28.7864 -28.7864 -24.9450 -24.9450 -24.8161 -24.8161 11.7636 11.7636 16.0352 16.0352 17.2851 17.2851 18.7769 18.7769 18.9548 18.9548 20.1410 20.1410 28.1238 28.1238 33.6608 33.6608 34.5843 34.5843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 750 PWs) bands (ev): -58.1972 -58.1972 -28.8195 -28.8195 -25.0004 -25.0004 -24.8451 -24.8451 12.3294 12.3294 15.9031 15.9031 17.0657 17.0657 18.5966 18.5966 19.6948 19.6948 20.9993 20.9993 27.3921 27.3921 31.7895 31.7895 33.5934 33.5934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 742 PWs) bands (ev): -58.1886 -58.1886 -28.8425 -28.8425 -25.0373 -25.0373 -24.8669 -24.8669 12.8188 12.8188 15.7183 15.7183 17.1023 17.1023 18.3271 18.3271 20.2079 20.2079 21.9200 21.9200 26.4922 26.4922 30.2871 30.2871 33.4435 33.4435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.5938 ( 744 PWs) bands (ev): -58.1866 -58.1866 -28.8481 -28.8481 -25.0460 -25.0460 -24.8729 -24.8729 13.1119 13.1119 15.6236 15.6236 17.0941 17.0941 18.1502 18.1502 20.1367 20.1367 22.3147 22.3147 26.2820 26.2820 29.7962 29.7962 33.6112 33.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 754 PWs) bands (ev): -58.1917 -58.1917 -28.8348 -28.8348 -25.0260 -25.0260 -24.8587 -24.8587 13.0343 13.0343 15.8816 15.8816 16.7349 16.7349 18.1651 18.1651 19.6270 19.6270 21.8160 21.8160 26.9924 26.9924 30.4632 30.4632 33.7735 33.7735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 754 PWs) bands (ev): -58.2022 -58.2022 -28.8067 -28.8067 -24.9849 -24.9849 -24.8272 -24.8272 12.5452 12.5452 16.3426 16.3426 16.4832 16.4832 18.2354 18.2354 19.0134 19.0134 21.0207 21.0207 27.4677 27.4677 32.1640 32.1640 34.5860 34.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.2598 ( 753 PWs) bands (ev): -58.2148 -58.2148 -28.7728 -28.7728 -24.9350 -24.9350 -24.7890 -24.7890 11.8529 11.8529 16.3155 16.3155 17.0484 17.0484 18.0454 18.0454 18.8469 18.8469 20.1300 20.1300 27.6751 27.6751 33.8924 33.8924 36.3177 36.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 760 PWs) bands (ev): -58.2100 -58.2100 -28.7877 -28.7877 -24.9779 -24.9779 -24.7785 -24.7785 12.4202 12.4202 15.9703 15.9703 17.1667 17.1667 17.6053 17.6053 19.5534 19.5534 19.9832 19.9832 26.8610 26.8610 32.7995 32.7995 37.7027 37.7027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0742 ( 752 PWs) bands (ev): -58.2150 -58.2150 -28.7734 -28.7734 -24.9504 -24.9504 -24.7715 -24.7715 12.0618 12.0618 16.2234 16.2234 17.2066 17.2066 17.6132 17.6132 19.0562 19.0562 20.0140 20.0140 27.1449 27.1449 33.5527 33.5527 37.7252 37.7252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.0371 ( 753 PWs) bands (ev): -58.2148 -58.2148 -28.7728 -28.7728 -24.9350 -24.9350 -24.7890 -24.7890 11.8529 11.8529 16.3155 16.3155 17.0484 17.0484 18.0454 18.0454 18.8469 18.8469 20.1300 20.1300 27.6751 27.6751 33.8924 33.8924 36.3177 36.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 746 PWs) bands (ev): -58.2093 -58.2093 -28.7864 -28.7864 -24.9450 -24.9450 -24.8161 -24.8161 11.7636 11.7636 16.0352 16.0352 17.2851 17.2851 18.7769 18.7769 18.9548 18.9548 20.1410 20.1410 28.1238 28.1238 33.6608 33.6608 34.5843 34.5843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 749 PWs) bands (ev): -58.2005 -58.2005 -28.8098 -28.8098 -24.9802 -24.9802 -24.8413 -24.8413 11.7706 11.7706 15.6855 15.6855 17.8784 17.8784 19.0465 19.0465 19.7855 19.7855 20.1082 20.1082 28.1338 28.1338 32.6185 32.6185 33.5164 33.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3711 ( 751 PWs) bands (ev): -58.1909 -58.1909 -28.8352 -28.8352 -25.0184 -25.0184 -24.8683 -24.8683 11.8864 11.8864 15.5453 15.5453 18.0420 18.0420 19.5205 19.5205 19.8878 19.8878 21.1163 21.1163 27.6538 27.6538 31.4789 31.4789 31.8193 31.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.7423 ( 743 PWs) bands (ev): -58.1837 -58.1837 -28.8540 -28.8540 -25.0409 -25.0409 -24.8958 -24.8958 12.1252 12.1252 15.6276 15.6276 17.8112 17.8112 19.1873 19.1873 20.3784 20.3784 22.6380 22.6380 26.7536 26.7536 29.5239 29.5239 31.4726 31.4726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.6309 ( 746 PWs) bands (ev): -58.1812 -58.1812 -28.8606 -28.8606 -25.0443 -25.0443 -24.9114 -24.9114 12.4706 12.4706 15.8277 15.8277 17.4286 17.4286 18.7520 18.7520 20.3426 20.3426 23.7608 23.7608 26.2543 26.2543 28.2103 28.2103 32.0773 32.0773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0280 0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.5196 ( 744 PWs) bands (ev): -58.1841 -58.1841 -28.8533 -28.8533 -25.0377 -25.0377 -24.8988 -24.8988 12.8398 12.8398 16.0133 16.0133 16.8840 16.8840 18.4684 18.4684 19.9539 19.9539 22.9375 22.9375 27.1967 27.1967 28.3648 28.3648 32.8903 32.8903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 754 PWs) bands (ev): -58.1917 -58.1917 -28.8348 -28.8348 -25.0260 -25.0260 -24.8587 -24.8587 13.0343 13.0343 15.8816 15.8816 16.7349 16.7349 18.1651 18.1651 19.6270 19.6270 21.8160 21.8160 26.9924 26.9924 30.4632 30.4632 33.7735 33.7735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 756 PWs) bands (ev): -58.2013 -58.2013 -28.8105 -28.8105 -25.0057 -25.0057 -24.8116 -24.8116 12.8419 12.8419 15.7654 15.7654 17.0048 17.0048 17.7866 17.7866 19.5887 19.5887 20.7535 20.7535 26.8647 26.8647 31.8837 31.8837 35.6458 35.6458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 750 PWs) bands (ev): -58.1989 -58.1989 -28.8193 -28.8193 -25.0392 -25.0392 -24.7923 -24.7923 13.5894 13.5894 15.2571 15.2571 17.1227 17.1227 17.4138 17.4138 20.1883 20.1883 20.3678 20.3678 26.3762 26.3762 30.8519 30.8519 37.6330 37.6330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.1113 ( 750 PWs) bands (ev): -58.2019 -58.2019 -28.8107 -28.8107 -25.0229 -25.0229 -24.7884 -24.7884 13.2701 13.2701 15.5179 15.5179 17.1152 17.1152 17.4007 17.4007 19.7430 19.7430 20.5004 20.5004 26.5041 26.5041 31.3996 31.3996 37.2657 37.2657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 756 PWs) bands (ev): -58.2013 -58.2013 -28.8105 -28.8105 -25.0057 -25.0057 -24.8116 -24.8116 12.8419 12.8419 15.7654 15.7654 17.0048 17.0048 17.7866 17.7866 19.5887 19.5887 20.7535 20.7535 26.8647 26.8647 31.8837 31.8837 35.6458 35.6458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 750 PWs) bands (ev): -58.1972 -58.1972 -28.8195 -28.8195 -25.0004 -25.0004 -24.8451 -24.8451 12.3294 12.3294 15.9031 15.9031 17.0657 17.0657 18.5966 18.5966 19.6948 19.6948 20.9993 20.9993 27.3921 27.3921 31.7895 31.7895 33.5934 33.5934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 751 PWs) bands (ev): -58.1909 -58.1909 -28.8352 -28.8352 -25.0184 -25.0184 -24.8683 -24.8683 11.8864 11.8864 15.5453 15.5453 18.0420 18.0420 19.5205 19.5205 19.8878 19.8878 21.1163 21.1163 27.6538 27.6538 31.4789 31.4789 31.8193 31.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 754 PWs) bands (ev): -58.1846 -58.1846 -28.8520 -28.8520 -25.0459 -25.0459 -24.8829 -24.8829 11.6458 11.6458 15.2704 15.2704 19.1301 19.1301 19.7314 19.7314 20.4844 20.4844 21.4427 21.4427 27.2010 27.2010 30.2935 30.2935 31.6021 31.6021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 749 PWs) bands (ev): -58.1800 -58.1800 -28.8637 -28.8637 -25.0596 -25.0596 -24.9003 -24.9003 11.6676 11.6676 15.2705 15.2705 19.0307 19.0307 19.8143 19.8143 20.6415 20.6415 22.9111 22.9111 26.3416 26.3416 29.7066 29.7066 30.2094 30.2094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -58.1787 -58.1787 -28.8667 -28.8667 -25.0537 -25.0537 -24.9168 -24.9168 11.9561 11.9561 15.5235 15.5235 18.3139 18.3139 19.3082 19.3082 20.6375 20.6375 24.8695 24.8695 25.2598 25.2598 28.2053 28.2053 30.7219 30.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 746 PWs) bands (ev): -58.1812 -58.1812 -28.8606 -28.8606 -25.0443 -25.0443 -24.9114 -24.9114 12.4706 12.4706 15.8277 15.8277 17.4286 17.4286 18.7520 18.7520 20.3426 20.3426 23.7608 23.7608 26.2543 26.2543 28.2103 28.2103 32.0773 32.0773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0280 0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.4454 ( 744 PWs) bands (ev): -58.1866 -58.1866 -28.8481 -28.8481 -25.0460 -25.0460 -24.8729 -24.8729 13.1119 13.1119 15.6236 15.6236 17.0941 17.0941 18.1502 18.1502 20.1367 20.1367 22.3147 22.3147 26.2820 26.2820 29.7962 29.7962 33.6112 33.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 750 PWs) bands (ev): -58.1932 -58.1932 -28.8330 -28.8330 -25.0472 -25.0472 -24.8248 -24.8248 13.6223 13.6223 15.1616 15.1616 17.1885 17.1885 17.6417 17.6417 20.1435 20.1435 21.1181 21.1181 26.3218 26.3218 30.5545 30.5545 35.6224 35.6224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 752 PWs) bands (ev): -58.1959 -58.1959 -28.8279 -28.8279 -25.0557 -25.0557 -24.7961 -24.7961 14.2878 14.2878 14.7071 14.7071 17.1030 17.1030 17.3635 17.3635 20.2283 20.2283 20.6142 20.6142 26.3137 26.3137 30.2650 30.2650 37.4028 37.4028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.3711 ( 750 PWs) bands (ev): -58.1932 -58.1932 -28.8330 -28.8330 -25.0472 -25.0472 -24.8248 -24.8248 13.6223 13.6223 15.1616 15.1616 17.1885 17.1885 17.6417 17.6417 20.1435 20.1435 21.1181 21.1181 26.3218 26.3218 30.5545 30.5545 35.6224 35.6224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 742 PWs) bands (ev): -58.1886 -58.1886 -28.8425 -28.8425 -25.0373 -25.0373 -24.8669 -24.8669 12.8188 12.8188 15.7183 15.7183 17.1023 17.1023 18.3271 18.3271 20.2079 20.2079 21.9200 21.9200 26.4922 26.4922 30.2871 30.2871 33.4435 33.4435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.5938 ( 743 PWs) bands (ev): -58.1837 -58.1837 -28.8540 -28.8540 -25.0409 -25.0409 -24.8958 -24.8958 12.1252 12.1252 15.6276 15.6276 17.8112 17.8112 19.1873 19.1873 20.3784 20.3784 22.6380 22.6380 26.7536 26.7536 29.5239 29.5239 31.4726 31.4726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.7052 ( 749 PWs) bands (ev): -58.1800 -58.1800 -28.8637 -28.8637 -25.0596 -25.0596 -24.9003 -24.9003 11.6676 11.6676 15.2705 15.2705 19.0307 19.0307 19.8143 19.8143 20.6415 20.6415 22.9111 22.9111 26.3416 26.3416 29.7066 29.7066 30.2094 30.2094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 744 PWs) bands (ev): -58.1786 -58.1786 -28.8675 -28.8675 -25.0697 -25.0697 -24.8984 -24.8984 11.5088 11.5088 15.1228 15.1228 19.7651 19.7651 20.0164 20.0164 20.7023 20.7023 22.9024 22.9024 25.9243 25.9243 29.3203 29.3203 30.8451 30.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 749 PWs) bands (ev): -58.2071 -58.2071 -28.7932 -28.7932 -24.9658 -24.9658 -24.8106 -24.8106 12.0708 12.0708 15.9938 15.9938 17.1603 17.1603 18.2008 18.2008 19.6607 19.6607 20.0807 20.0807 27.5202 27.5202 33.0633 33.0633 35.4435 35.4435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.1113 ( 753 PWs) bands (ev): -58.2148 -58.2148 -28.7728 -28.7728 -24.9350 -24.9350 -24.7890 -24.7890 11.8529 11.8529 16.3155 16.3155 17.0484 17.0484 18.0454 18.0454 18.8469 18.8469 20.1300 20.1300 27.6751 27.6751 33.8924 33.8924 36.3177 36.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 758 PWs) bands (ev): -58.2177 -58.2177 -28.7652 -28.7652 -24.9225 -24.9225 -24.7821 -24.7821 11.7684 11.7684 16.5678 16.5678 16.9441 16.9441 18.0504 18.0504 18.3946 18.3946 20.1883 20.1883 27.7598 27.7598 34.0331 34.0331 37.0583 37.0583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.3340 ( 750 PWs) bands (ev): -58.1972 -58.1972 -28.8195 -28.8195 -25.0004 -25.0004 -24.8451 -24.8451 12.3294 12.3294 15.9031 15.9031 17.0657 17.0657 18.5966 18.5966 19.6948 19.6948 20.9993 20.9993 27.3921 27.3921 31.7895 31.7895 33.5934 33.5934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 744 PWs) bands (ev): -58.1879 -58.1879 -28.8433 -28.8433 -25.0261 -25.0261 -24.8833 -24.8833 12.5319 12.5319 16.0740 16.0740 16.8129 16.8129 18.7964 18.7964 19.8957 19.8957 22.1955 22.1955 27.2275 27.2275 30.2384 30.2384 31.7916 31.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.6680 ( 742 PWs) bands (ev): -58.1825 -58.1825 -28.8573 -28.8573 -25.0379 -25.0379 -24.9098 -24.9098 12.6354 12.6354 16.1934 16.1934 16.7899 16.7899 18.5764 18.5764 20.3034 20.3034 23.3730 23.3730 26.6643 26.6643 28.9993 28.9993 31.1011 31.1011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3382 0.3382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.2598 ( 754 PWs) bands (ev): -58.1957 -58.1957 -28.8251 -28.8251 -25.0252 -25.0252 -24.8302 -24.8302 12.8852 12.8852 15.5892 15.5892 17.1755 17.1755 17.9567 17.9567 20.3546 20.3546 20.7246 20.7246 26.6057 26.6057 31.1606 31.1606 35.5476 35.5476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.1485 ( 756 PWs) bands (ev): -58.2013 -58.2013 -28.8105 -28.8105 -25.0057 -25.0057 -24.8116 -24.8116 12.8419 12.8419 15.7654 15.7654 17.0048 17.0048 17.7866 17.7866 19.5887 19.5887 20.7535 20.7535 26.8647 26.8647 31.8837 31.8837 35.6458 35.6458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 749 PWs) bands (ev): -58.2036 -58.2036 -28.8034 -28.8034 -24.9884 -24.9884 -24.8131 -24.8131 12.7274 12.7274 16.0661 16.0661 16.7835 16.7835 17.8247 17.8247 19.0198 19.0198 20.9343 20.9343 27.2163 27.2163 32.2033 32.2033 35.5291 35.5291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.0742 ( 754 PWs) bands (ev): -58.2022 -58.2022 -28.8067 -28.8067 -24.9849 -24.9849 -24.8272 -24.8272 12.5452 12.5452 16.3426 16.3426 16.4832 16.4832 18.2354 18.2354 19.0134 19.0134 21.0207 21.0207 27.4677 27.4677 32.1640 32.1640 34.5860 34.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1856 ( 750 PWs) bands (ev): -58.1972 -58.1972 -28.8195 -28.8195 -25.0004 -25.0004 -24.8451 -24.8451 12.3294 12.3294 15.9031 15.9031 17.0657 17.0657 18.5966 18.5966 19.6948 19.6948 20.9993 20.9993 27.3921 27.3921 31.7895 31.7895 33.5934 33.5934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 757 PWs) bands (ev): -58.1904 -58.1904 -28.8373 -28.8373 -25.0246 -25.0246 -24.8671 -24.8671 12.1673 12.1673 15.6207 15.6207 17.7248 17.7248 18.8156 18.8156 20.4298 20.4298 21.2855 21.2855 27.0571 27.0571 30.6116 30.6116 33.3868 33.3868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.8165 ( 743 PWs) bands (ev): -58.1837 -58.1837 -28.8540 -28.8540 -25.0409 -25.0409 -24.8958 -24.8958 12.1252 12.1252 15.6276 15.6276 17.8112 17.8112 19.1873 19.1873 20.3784 20.3784 22.6380 22.6380 26.7536 26.7536 29.5239 29.5239 31.4726 31.4726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.7052 ( 750 PWs) bands (ev): -58.1796 -58.1796 -28.8644 -28.8644 -25.0413 -25.0413 -24.9254 -24.9254 12.2147 12.2147 15.9038 15.9038 17.4828 17.4828 18.9341 18.9341 20.6325 20.6325 24.2868 24.2868 26.4957 26.4957 28.9146 28.9146 29.2508 29.2508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 741 PWs) bands (ev): -58.1791 -58.1791 -28.8654 -28.8654 -25.0354 -25.0354 -24.9356 -24.9356 12.4058 12.4058 16.3078 16.3078 16.9382 16.9382 18.6157 18.6157 20.6306 20.6306 24.7513 24.7513 27.0046 27.0046 27.4811 27.4811 29.6878 29.6878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.4825 ( 742 PWs) bands (ev): -58.1825 -58.1825 -28.8573 -28.8573 -25.0379 -25.0379 -24.9098 -24.9098 12.6354 12.6354 16.1934 16.1934 16.7899 16.7899 18.5764 18.5764 20.3034 20.3034 23.3730 23.3730 26.6643 26.6643 28.9993 28.9993 31.1011 31.1011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3382 0.3382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.3711 ( 742 PWs) bands (ev): -58.1886 -58.1886 -28.8425 -28.8425 -25.0373 -25.0373 -24.8669 -24.8669 12.8188 12.8188 15.7183 15.7183 17.1023 17.1023 18.3271 18.3271 20.2079 20.2079 21.9200 21.9200 26.4922 26.4922 30.2871 30.2871 33.4435 33.4435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.1113 ( 751 PWs) bands (ev): -58.1906 -58.1906 -28.8393 -28.8393 -25.0509 -25.0509 -24.8393 -24.8393 13.4914 13.4914 15.2210 15.2210 17.2660 17.2660 17.7772 17.7772 20.2695 20.2695 21.3957 21.3957 26.2036 26.2036 30.2746 30.2746 35.9675 35.9675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8610 0.8610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.2227 ( 750 PWs) bands (ev): -58.1932 -58.1932 -28.8330 -28.8330 -25.0472 -25.0472 -24.8248 -24.8248 13.6223 13.6223 15.1616 15.1616 17.1885 17.1885 17.6417 17.6417 20.1435 20.1435 21.1181 21.1181 26.3218 26.3218 30.5545 30.5545 35.6224 35.6224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 757 PWs) bands (ev): -58.1936 -58.1936 -28.8311 -28.8311 -25.0367 -25.0367 -24.8337 -24.8337 13.4537 13.4537 15.3828 15.3828 17.0802 17.0802 17.7164 17.7164 19.7414 19.7414 21.4147 21.4147 26.5881 26.5881 30.6820 30.6820 35.2423 35.2423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 754 PWs) bands (ev): -58.1917 -58.1917 -28.8348 -28.8348 -25.0260 -25.0260 -24.8587 -24.8587 13.0343 13.0343 15.8816 15.8816 16.7349 16.7349 18.1651 18.1651 19.6270 19.6270 21.8160 21.8160 26.9924 26.9924 30.4632 30.4632 33.7735 33.7735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 744 PWs) bands (ev): -58.1879 -58.1879 -28.8433 -28.8433 -25.0261 -25.0261 -24.8833 -24.8833 12.5319 12.5319 16.0740 16.0740 16.8129 16.8129 18.7964 18.7964 19.8957 19.8957 22.1955 22.1955 27.2275 27.2275 30.2384 30.2384 31.7916 31.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.6680 ( 743 PWs) bands (ev): -58.1837 -58.1837 -28.8540 -28.8540 -25.0409 -25.0409 -24.8958 -24.8958 12.1252 12.1252 15.6276 15.6276 17.8112 17.8112 19.1873 19.1873 20.3784 20.3784 22.6380 22.6380 26.7536 26.7536 29.5239 29.5239 31.4726 31.4726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.4454 ( 750 PWs) bands (ev): -58.1803 -58.1803 -28.8629 -28.8629 -25.0549 -25.0549 -24.9043 -24.9043 11.9208 11.9208 15.4164 15.4164 18.5384 18.5384 19.3939 19.3939 20.5092 20.5092 23.5725 23.5725 25.9257 25.9257 28.4072 28.4072 32.2006 32.2006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -58.1787 -58.1787 -28.8667 -28.8667 -25.0537 -25.0537 -24.9168 -24.9168 11.9561 11.9561 15.5235 15.5235 18.3139 18.3139 19.3082 19.3082 20.6375 20.6375 24.8695 24.8695 25.2598 25.2598 28.2053 28.2053 30.7219 30.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 750 PWs) bands (ev): -58.1796 -58.1796 -28.8644 -28.8644 -25.0413 -25.0413 -24.9254 -24.9254 12.2147 12.2147 15.9038 15.9038 17.4828 17.4828 18.9341 18.9341 20.6325 20.6325 24.2868 24.2868 26.4957 26.4957 28.9146 28.9146 29.2508 29.2508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 742 PWs) bands (ev): -58.1825 -58.1825 -28.8573 -28.8573 -25.0379 -25.0379 -24.9098 -24.9098 12.6354 12.6354 16.1934 16.1934 16.7899 16.7899 18.5764 18.5764 20.3034 20.3034 23.3730 23.3730 26.6643 26.6643 28.9993 28.9993 31.1011 31.1011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3382 0.3382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.0000 ( 744 PWs) bands (ev): -58.1866 -58.1866 -28.8481 -28.8481 -25.0460 -25.0460 -24.8729 -24.8729 13.1119 13.1119 15.6236 15.6236 17.0941 17.0941 18.1502 18.1502 20.1367 20.1367 22.3147 22.3147 26.2820 26.2820 29.7962 29.7962 33.6112 33.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 744 PWs) bands (ev): -58.1848 -58.1848 -28.8521 -28.8521 -25.0458 -25.0458 -24.8848 -24.8848 12.6100 12.6100 15.6350 15.6350 17.5242 17.5242 18.5373 18.5373 20.3594 20.3594 22.5943 22.5943 26.1379 26.1379 29.2815 29.2815 34.2144 34.2144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.1856 ( 742 PWs) bands (ev): -58.1886 -58.1886 -28.8425 -28.8425 -25.0373 -25.0373 -24.8669 -24.8669 12.8188 12.8188 15.7183 15.7183 17.1023 17.1023 18.3271 18.3271 20.2079 20.2079 21.9200 21.9200 26.4922 26.4922 30.2871 30.2871 33.4435 33.4435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.2969 ( 754 PWs) bands (ev): -58.1917 -58.1917 -28.8348 -28.8348 -25.0260 -25.0260 -24.8587 -24.8587 13.0343 13.0343 15.8816 15.8816 16.7349 16.7349 18.1651 18.1651 19.6270 19.6270 21.8160 21.8160 26.9924 26.9924 30.4632 30.4632 33.7735 33.7735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 754 PWs) bands (ev): -58.1928 -58.1928 -28.8318 -28.8318 -25.0210 -25.0210 -24.8567 -24.8567 13.1314 13.1314 15.9091 15.9091 16.6887 16.6887 18.0862 18.0862 19.3131 19.3131 21.8191 21.8191 27.2476 27.2476 30.2594 30.2594 34.6219 34.6219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823-0.3711 ( 746 PWs) bands (ev): -58.1812 -58.1812 -28.8606 -28.8606 -25.0443 -25.0443 -24.9114 -24.9114 12.4706 12.4706 15.8277 15.8277 17.4286 17.4286 18.7520 18.7520 20.3426 20.3426 23.7608 23.7608 26.2543 26.2543 28.2103 28.2103 32.0773 32.0773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0280 0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823-0.2598 ( 741 PWs) bands (ev): -58.1791 -58.1791 -28.8654 -28.8654 -25.0354 -25.0354 -24.9356 -24.9356 12.4058 12.4058 16.3078 16.3078 16.9382 16.9382 18.6157 18.6157 20.6306 20.6306 24.7513 24.7513 27.0046 27.0046 27.4811 27.4811 29.6878 29.6878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.0371 ( 742 PWs) bands (ev): -58.1856 -58.1856 -28.8499 -28.8499 -25.0424 -25.0424 -24.8833 -24.8833 13.0144 13.0144 15.7095 15.7095 17.1464 17.1464 18.2961 18.2961 19.8772 19.8772 22.5639 22.5639 26.7178 26.7178 28.9463 28.9463 34.9318 34.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 744 PWs) bands (ev): -58.1866 -58.1866 -28.8481 -28.8481 -25.0460 -25.0460 -24.8729 -24.8729 13.1119 13.1119 15.6236 15.6236 17.0941 17.0941 18.1502 18.1502 20.1367 20.1367 22.3147 22.3147 26.2820 26.2820 29.7962 29.7962 33.6112 33.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 744 PWs) bands (ev): -58.1841 -58.1841 -28.8533 -28.8533 -25.0377 -25.0377 -24.8988 -24.8988 12.8398 12.8398 16.0133 16.0133 16.8840 16.8840 18.4684 18.4684 19.9539 19.9539 22.9375 22.9375 27.1967 27.1967 28.3648 28.3648 32.8903 32.8903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 742 PWs) bands (ev): -58.1825 -58.1825 -28.8573 -28.8573 -25.0379 -25.0379 -24.9098 -24.9098 12.6354 12.6354 16.1934 16.1934 16.7899 16.7899 18.5764 18.5764 20.3034 20.3034 23.3730 23.3730 26.6643 26.6643 28.9993 28.9993 31.1011 31.1011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3382 0.3382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774-0.5196 ( 746 PWs) bands (ev): -58.1812 -58.1812 -28.8606 -28.8606 -25.0443 -25.0443 -24.9114 -24.9114 12.4706 12.4706 15.8277 15.8277 17.4286 17.4286 18.7520 18.7520 20.3426 20.3426 23.7608 23.7608 26.2543 26.2543 28.2103 28.2103 32.0773 32.0773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0280 0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774-0.4082 ( 740 PWs) bands (ev): -58.1807 -58.1807 -28.8619 -28.8619 -25.0483 -25.0483 -24.9103 -24.9103 12.4076 12.4076 15.6725 15.6725 17.7665 17.7665 18.9129 18.9129 20.1788 20.1788 23.8933 23.8933 26.3767 26.3767 27.4074 27.4074 33.7818 33.7818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 20.2943 ev ! total energy = -227.63401453 Ry Harris-Foulkes estimate = -227.63401454 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.67197450 Ry hartree contribution = 40.85159747 Ry xc contribution = -30.46296645 Ry ewald contribution = -180.35058992 Ry smearing contrib. (-TS) = -0.00008114 Ry convergence has been achieved in 6 iterations Writing output data file HRh.save init_run : 1.00s CPU 1.10s WALL ( 1 calls) electrons : 21.25s CPU 22.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.76s CPU 0.81s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 18.26s CPU 19.05s WALL ( 7 calls) sum_band : 2.89s CPU 3.00s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) newd : 0.09s CPU 0.09s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 2190 calls) cegterg : 17.89s CPU 18.50s WALL ( 1022 calls) Called by sum_band: sum_band:bec : 0.98s CPU 1.02s WALL ( 1022 calls) addusdens : 0.03s CPU 0.03s WALL ( 7 calls) Called by *egterg: h_psi : 9.54s CPU 10.02s WALL ( 3743 calls) s_psi : 0.27s CPU 0.28s WALL ( 3743 calls) g_psi : 0.00s CPU 0.01s WALL ( 2575 calls) cdiaghg : 7.33s CPU 7.58s WALL ( 3451 calls) cegterg:over : 0.41s CPU 0.45s WALL ( 2575 calls) cegterg:upda : 0.33s CPU 0.31s WALL ( 2575 calls) cegterg:last : 0.19s CPU 0.15s WALL ( 1022 calls) cdiaghg:chol : 0.39s CPU 0.40s WALL ( 3451 calls) cdiaghg:inve : 0.07s CPU 0.09s WALL ( 3451 calls) cdiaghg:para : 0.46s CPU 0.55s WALL ( 6902 calls) Called by h_psi: h_psi:vloc : 8.86s CPU 9.30s WALL ( 3743 calls) h_psi:vnl : 0.67s CPU 0.71s WALL ( 3743 calls) add_vuspsi : 0.37s CPU 0.39s WALL ( 3743 calls) General routines calbec : 0.39s CPU 0.40s WALL ( 4765 calls) fft : 0.00s CPU 0.02s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 10.03s CPU 10.53s WALL ( 330880 calls) interpolate : 0.00s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 5.61s CPU 6.12s WALL ( 331147 calls) PWSCF : 25.13s CPU 28.23s WALL This run was terminated on: 19:56:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=