Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:58:41 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 16 5 438 268 54 Max 23 17 7 441 287 58 Sum 801 591 201 15841 9975 2007 bravais-lattice index = 14 lattice parameter (alat) = 8.1558 a.u. unit-cell volume = 252.1821 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 240.0000 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)= 8.155810 celldm(2)= 1.000000 celldm(3)= 0.734499 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.774249 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.774249 0.632881 0.000000 ) a(3) = ( 0.000000 0.000000 0.734499 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.223372 -0.000000 ) b(2) = ( 0.000000 1.580076 -0.000000 ) b(3) = ( 0.000000 0.000000 1.361473 ) PseudoPot. # 1 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Ga 13.00 69.72300 Ga( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3672493 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3672493 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 205 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015432 k( 2) = ( 0.0000000 0.0000000 0.1701841), wk = 0.0030864 k( 3) = ( 0.0000000 0.0000000 0.3403682), wk = 0.0030864 k( 4) = ( 0.0000000 0.0000000 0.5105523), wk = 0.0030864 k( 5) = ( 0.0000000 0.0000000 -0.6807364), wk = 0.0015432 k( 6) = ( 0.0000000 0.1755640 -0.0000000), wk = 0.0030864 k( 7) = ( 0.0000000 0.1755640 0.1701841), wk = 0.0061728 k( 8) = ( 0.0000000 0.1755640 0.3403682), wk = 0.0061728 k( 9) = ( 0.0000000 0.1755640 0.5105523), wk = 0.0061728 k( 10) = ( 0.0000000 0.1755640 -0.6807364), wk = 0.0030864 k( 11) = ( 0.0000000 0.3511280 -0.0000000), wk = 0.0030864 k( 12) = ( 0.0000000 0.3511280 0.1701841), wk = 0.0061728 k( 13) = ( 0.0000000 0.3511280 0.3403682), wk = 0.0061728 k( 14) = ( 0.0000000 0.3511280 0.5105523), wk = 0.0061728 k( 15) = ( 0.0000000 0.3511280 -0.6807364), wk = 0.0030864 k( 16) = ( 0.0000000 0.5266920 -0.0000000), wk = 0.0030864 k( 17) = ( 0.0000000 0.5266920 0.1701841), wk = 0.0061728 k( 18) = ( 0.0000000 0.5266920 0.3403682), wk = 0.0061728 k( 19) = ( 0.0000000 0.5266920 0.5105523), wk = 0.0061728 k( 20) = ( 0.0000000 0.5266920 -0.6807364), wk = 0.0030864 k( 21) = ( 0.0000000 0.7022560 -0.0000000), wk = 0.0030864 k( 22) = ( 0.0000000 0.7022560 0.1701841), wk = 0.0061728 k( 23) = ( 0.0000000 0.7022560 0.3403682), wk = 0.0061728 k( 24) = ( 0.0000000 0.7022560 0.5105523), wk = 0.0061728 k( 25) = ( 0.0000000 0.7022560 -0.6807364), wk = 0.0030864 k( 26) = ( 0.1111111 0.1359303 -0.0000000), wk = 0.0030864 k( 27) = ( 0.1111111 0.1359303 0.1701841), wk = 0.0061728 k( 28) = ( 0.1111111 0.1359303 0.3403682), wk = 0.0061728 k( 29) = ( 0.1111111 0.1359303 0.5105523), wk = 0.0061728 k( 30) = ( 0.1111111 0.1359303 -0.6807364), wk = 0.0030864 k( 31) = ( 0.1111111 0.3114943 -0.0000000), wk = 0.0030864 k( 32) = ( 0.1111111 0.3114943 0.1701841), wk = 0.0061728 k( 33) = ( 0.1111111 0.3114943 0.3403682), wk = 0.0061728 k( 34) = ( 0.1111111 0.3114943 0.5105523), wk = 0.0061728 k( 35) = ( 0.1111111 0.3114943 -0.6807364), wk = 0.0030864 k( 36) = ( 0.1111111 0.4870582 -0.0000000), wk = 0.0030864 k( 37) = ( 0.1111111 0.4870582 0.1701841), wk = 0.0061728 k( 38) = ( 0.1111111 0.4870582 0.3403682), wk = 0.0061728 k( 39) = ( 0.1111111 0.4870582 0.5105523), wk = 0.0061728 k( 40) = ( 0.1111111 0.4870582 -0.6807364), wk = 0.0030864 k( 41) = ( 0.1111111 0.6626222 -0.0000000), wk = 0.0030864 k( 42) = ( 0.1111111 0.6626222 0.1701841), wk = 0.0061728 k( 43) = ( 0.1111111 0.6626222 0.3403682), wk = 0.0061728 k( 44) = ( 0.1111111 0.6626222 0.5105523), wk = 0.0061728 k( 45) = ( 0.1111111 0.6626222 -0.6807364), wk = 0.0030864 k( 46) = ( 0.1111111 0.8381862 -0.0000000), wk = 0.0030864 k( 47) = ( 0.1111111 0.8381862 0.1701841), wk = 0.0061728 k( 48) = ( 0.1111111 0.8381862 0.3403682), wk = 0.0061728 k( 49) = ( 0.1111111 0.8381862 0.5105523), wk = 0.0061728 k( 50) = ( 0.1111111 0.8381862 -0.6807364), wk = 0.0030864 k( 51) = ( 0.1111111 -0.5663257 0.0000000), wk = 0.0030864 k( 52) = ( 0.1111111 -0.5663257 0.1701841), wk = 0.0061728 k( 53) = ( 0.1111111 -0.5663257 0.3403682), wk = 0.0061728 k( 54) = ( 0.1111111 -0.5663257 0.5105523), wk = 0.0061728 k( 55) = ( 0.1111111 -0.5663257 -0.6807364), wk = 0.0030864 k( 56) = ( 0.1111111 -0.3907617 0.0000000), wk = 0.0030864 k( 57) = ( 0.1111111 -0.3907617 0.1701841), wk = 0.0061728 k( 58) = ( 0.1111111 -0.3907617 0.3403682), wk = 0.0061728 k( 59) = ( 0.1111111 -0.3907617 0.5105523), wk = 0.0061728 k( 60) = ( 0.1111111 -0.3907617 -0.6807364), wk = 0.0030864 k( 61) = ( 0.1111111 -0.2151977 0.0000000), wk = 0.0030864 k( 62) = ( 0.1111111 -0.2151977 0.1701841), wk = 0.0061728 k( 63) = ( 0.1111111 -0.2151977 0.3403682), wk = 0.0061728 k( 64) = ( 0.1111111 -0.2151977 0.5105523), wk = 0.0061728 k( 65) = ( 0.1111111 -0.2151977 -0.6807364), wk = 0.0030864 k( 66) = ( 0.1111111 -0.0396337 0.0000000), wk = 0.0030864 k( 67) = ( 0.1111111 -0.0396337 0.1701841), wk = 0.0061728 k( 68) = ( 0.1111111 -0.0396337 0.3403682), wk = 0.0061728 k( 69) = ( 0.1111111 -0.0396337 0.5105523), wk = 0.0061728 k( 70) = ( 0.1111111 -0.0396337 -0.6807364), wk = 0.0030864 k( 71) = ( 0.2222222 0.2718605 -0.0000000), wk = 0.0030864 k( 72) = ( 0.2222222 0.2718605 0.1701841), wk = 0.0061728 k( 73) = ( 0.2222222 0.2718605 0.3403682), wk = 0.0061728 k( 74) = ( 0.2222222 0.2718605 0.5105523), wk = 0.0061728 k( 75) = ( 0.2222222 0.2718605 -0.6807364), wk = 0.0030864 k( 76) = ( 0.2222222 0.4474245 -0.0000000), wk = 0.0030864 k( 77) = ( 0.2222222 0.4474245 0.1701841), wk = 0.0061728 k( 78) = ( 0.2222222 0.4474245 0.3403682), wk = 0.0061728 k( 79) = ( 0.2222222 0.4474245 0.5105523), wk = 0.0061728 k( 80) = ( 0.2222222 0.4474245 -0.6807364), wk = 0.0030864 k( 81) = ( 0.2222222 0.6229885 -0.0000000), wk = 0.0030864 k( 82) = ( 0.2222222 0.6229885 0.1701841), wk = 0.0061728 k( 83) = ( 0.2222222 0.6229885 0.3403682), wk = 0.0061728 k( 84) = ( 0.2222222 0.6229885 0.5105523), wk = 0.0061728 k( 85) = ( 0.2222222 0.6229885 -0.6807364), wk = 0.0030864 k( 86) = ( 0.2222222 0.7985525 -0.0000000), wk = 0.0030864 k( 87) = ( 0.2222222 0.7985525 0.1701841), wk = 0.0061728 k( 88) = ( 0.2222222 0.7985525 0.3403682), wk = 0.0061728 k( 89) = ( 0.2222222 0.7985525 0.5105523), wk = 0.0061728 k( 90) = ( 0.2222222 0.7985525 -0.6807364), wk = 0.0030864 k( 91) = ( 0.2222222 0.9741165 -0.0000000), wk = 0.0030864 k( 92) = ( 0.2222222 0.9741165 0.1701841), wk = 0.0061728 k( 93) = ( 0.2222222 0.9741165 0.3403682), wk = 0.0061728 k( 94) = ( 0.2222222 0.9741165 0.5105523), wk = 0.0061728 k( 95) = ( 0.2222222 0.9741165 -0.6807364), wk = 0.0030864 k( 96) = ( 0.2222222 -0.4303954 0.0000000), wk = 0.0030864 k( 97) = ( 0.2222222 -0.4303954 0.1701841), wk = 0.0061728 k( 98) = ( 0.2222222 -0.4303954 0.3403682), wk = 0.0061728 k( 99) = ( 0.2222222 -0.4303954 0.5105523), wk = 0.0061728 k( 100) = ( 0.2222222 -0.4303954 -0.6807364), wk = 0.0030864 k( 101) = ( 0.2222222 -0.2548315 0.0000000), wk = 0.0030864 k( 102) = ( 0.2222222 -0.2548315 0.1701841), wk = 0.0061728 k( 103) = ( 0.2222222 -0.2548315 0.3403682), wk = 0.0061728 k( 104) = ( 0.2222222 -0.2548315 0.5105523), wk = 0.0061728 k( 105) = ( 0.2222222 -0.2548315 -0.6807364), wk = 0.0030864 k( 106) = ( 0.2222222 -0.0792675 -0.0000000), wk = 0.0030864 k( 107) = ( 0.2222222 -0.0792675 0.1701841), wk = 0.0061728 k( 108) = ( 0.2222222 -0.0792675 0.3403682), wk = 0.0061728 k( 109) = ( 0.2222222 -0.0792675 0.5105523), wk = 0.0061728 k( 110) = ( 0.2222222 -0.0792675 -0.6807364), wk = 0.0030864 k( 111) = ( 0.2222222 0.0962965 -0.0000000), wk = 0.0030864 k( 112) = ( 0.2222222 0.0962965 0.1701841), wk = 0.0061728 k( 113) = ( 0.2222222 0.0962965 0.3403682), wk = 0.0061728 k( 114) = ( 0.2222222 0.0962965 0.5105523), wk = 0.0061728 k( 115) = ( 0.2222222 0.0962965 -0.6807364), wk = 0.0030864 k( 116) = ( 0.3333333 0.4077908 -0.0000000), wk = 0.0030864 k( 117) = ( 0.3333333 0.4077908 0.1701841), wk = 0.0061728 k( 118) = ( 0.3333333 0.4077908 0.3403682), wk = 0.0061728 k( 119) = ( 0.3333333 0.4077908 0.5105523), wk = 0.0061728 k( 120) = ( 0.3333333 0.4077908 -0.6807364), wk = 0.0030864 k( 121) = ( 0.3333333 0.5833548 -0.0000000), wk = 0.0030864 k( 122) = ( 0.3333333 0.5833548 0.1701841), wk = 0.0061728 k( 123) = ( 0.3333333 0.5833548 0.3403682), wk = 0.0061728 k( 124) = ( 0.3333333 0.5833548 0.5105523), wk = 0.0061728 k( 125) = ( 0.3333333 0.5833548 -0.6807364), wk = 0.0030864 k( 126) = ( 0.3333333 0.7589188 -0.0000000), wk = 0.0030864 k( 127) = ( 0.3333333 0.7589188 0.1701841), wk = 0.0061728 k( 128) = ( 0.3333333 0.7589188 0.3403682), wk = 0.0061728 k( 129) = ( 0.3333333 0.7589188 0.5105523), wk = 0.0061728 k( 130) = ( 0.3333333 0.7589188 -0.6807364), wk = 0.0030864 k( 131) = ( 0.3333333 0.9344828 -0.0000000), wk = 0.0030864 k( 132) = ( 0.3333333 0.9344828 0.1701841), wk = 0.0061728 k( 133) = ( 0.3333333 0.9344828 0.3403682), wk = 0.0061728 k( 134) = ( 0.3333333 0.9344828 0.5105523), wk = 0.0061728 k( 135) = ( 0.3333333 0.9344828 -0.6807364), wk = 0.0030864 k( 136) = ( 0.3333333 1.1100467 -0.0000000), wk = 0.0030864 k( 137) = ( 0.3333333 1.1100467 0.1701841), wk = 0.0061728 k( 138) = ( 0.3333333 1.1100467 0.3403682), wk = 0.0061728 k( 139) = ( 0.3333333 1.1100467 0.5105523), wk = 0.0061728 k( 140) = ( 0.3333333 1.1100467 -0.6807364), wk = 0.0030864 k( 141) = ( 0.3333333 -0.2944652 0.0000000), wk = 0.0030864 k( 142) = ( 0.3333333 -0.2944652 0.1701841), wk = 0.0061728 k( 143) = ( 0.3333333 -0.2944652 0.3403682), wk = 0.0061728 k( 144) = ( 0.3333333 -0.2944652 0.5105523), wk = 0.0061728 k( 145) = ( 0.3333333 -0.2944652 -0.6807364), wk = 0.0030864 k( 146) = ( 0.3333333 -0.1189012 -0.0000000), wk = 0.0030864 k( 147) = ( 0.3333333 -0.1189012 0.1701841), wk = 0.0061728 k( 148) = ( 0.3333333 -0.1189012 0.3403682), wk = 0.0061728 k( 149) = ( 0.3333333 -0.1189012 0.5105523), wk = 0.0061728 k( 150) = ( 0.3333333 -0.1189012 -0.6807364), wk = 0.0030864 k( 151) = ( 0.3333333 0.0566628 -0.0000000), wk = 0.0030864 k( 152) = ( 0.3333333 0.0566628 0.1701841), wk = 0.0061728 k( 153) = ( 0.3333333 0.0566628 0.3403682), wk = 0.0061728 k( 154) = ( 0.3333333 0.0566628 0.5105523), wk = 0.0061728 k( 155) = ( 0.3333333 0.0566628 -0.6807364), wk = 0.0030864 k( 156) = ( 0.3333333 0.2322268 -0.0000000), wk = 0.0030864 k( 157) = ( 0.3333333 0.2322268 0.1701841), wk = 0.0061728 k( 158) = ( 0.3333333 0.2322268 0.3403682), wk = 0.0061728 k( 159) = ( 0.3333333 0.2322268 0.5105523), wk = 0.0061728 k( 160) = ( 0.3333333 0.2322268 -0.6807364), wk = 0.0030864 k( 161) = ( 0.4444444 0.5437210 -0.0000000), wk = 0.0030864 k( 162) = ( 0.4444444 0.5437210 0.1701841), wk = 0.0061728 k( 163) = ( 0.4444444 0.5437210 0.3403682), wk = 0.0061728 k( 164) = ( 0.4444444 0.5437210 0.5105523), wk = 0.0061728 k( 165) = ( 0.4444444 0.5437210 -0.6807364), wk = 0.0030864 k( 166) = ( 0.4444444 0.7192850 -0.0000000), wk = 0.0030864 k( 167) = ( 0.4444444 0.7192850 0.1701841), wk = 0.0061728 k( 168) = ( 0.4444444 0.7192850 0.3403682), wk = 0.0061728 k( 169) = ( 0.4444444 0.7192850 0.5105523), wk = 0.0061728 k( 170) = ( 0.4444444 0.7192850 -0.6807364), wk = 0.0030864 k( 171) = ( 0.4444444 0.8948490 -0.0000000), wk = 0.0030864 k( 172) = ( 0.4444444 0.8948490 0.1701841), wk = 0.0061728 k( 173) = ( 0.4444444 0.8948490 0.3403682), wk = 0.0061728 k( 174) = ( 0.4444444 0.8948490 0.5105523), wk = 0.0061728 k( 175) = ( 0.4444444 0.8948490 -0.6807364), wk = 0.0030864 k( 176) = ( 0.4444444 1.0704130 -0.0000000), wk = 0.0030864 k( 177) = ( 0.4444444 1.0704130 0.1701841), wk = 0.0061728 k( 178) = ( 0.4444444 1.0704130 0.3403682), wk = 0.0061728 k( 179) = ( 0.4444444 1.0704130 0.5105523), wk = 0.0061728 k( 180) = ( 0.4444444 1.0704130 -0.6807364), wk = 0.0030864 k( 181) = ( 0.4444444 1.2459770 -0.0000000), wk = 0.0030864 k( 182) = ( 0.4444444 1.2459770 0.1701841), wk = 0.0061728 k( 183) = ( 0.4444444 1.2459770 0.3403682), wk = 0.0061728 k( 184) = ( 0.4444444 1.2459770 0.5105523), wk = 0.0061728 k( 185) = ( 0.4444444 1.2459770 -0.6807364), wk = 0.0030864 k( 186) = ( 0.4444444 -0.1585349 -0.0000000), wk = 0.0030864 k( 187) = ( 0.4444444 -0.1585349 0.1701841), wk = 0.0061728 k( 188) = ( 0.4444444 -0.1585349 0.3403682), wk = 0.0061728 k( 189) = ( 0.4444444 -0.1585349 0.5105523), wk = 0.0061728 k( 190) = ( 0.4444444 -0.1585349 -0.6807364), wk = 0.0030864 k( 191) = ( 0.4444444 0.0170291 -0.0000000), wk = 0.0030864 k( 192) = ( 0.4444444 0.0170291 0.1701841), wk = 0.0061728 k( 193) = ( 0.4444444 0.0170291 0.3403682), wk = 0.0061728 k( 194) = ( 0.4444444 0.0170291 0.5105523), wk = 0.0061728 k( 195) = ( 0.4444444 0.0170291 -0.6807364), wk = 0.0030864 k( 196) = ( 0.4444444 0.1925931 -0.0000000), wk = 0.0030864 k( 197) = ( 0.4444444 0.1925931 0.1701841), wk = 0.0061728 k( 198) = ( 0.4444444 0.1925931 0.3403682), wk = 0.0061728 k( 199) = ( 0.4444444 0.1925931 0.5105523), wk = 0.0061728 k( 200) = ( 0.4444444 0.1925931 -0.6807364), wk = 0.0030864 k( 201) = ( 0.4444444 0.3681571 -0.0000000), wk = 0.0030864 k( 202) = ( 0.4444444 0.3681571 0.1701841), wk = 0.0061728 k( 203) = ( 0.4444444 0.3681571 0.3403682), wk = 0.0061728 k( 204) = ( 0.4444444 0.3681571 0.5105523), wk = 0.0061728 k( 205) = ( 0.4444444 0.3681571 -0.6807364), wk = 0.0030864 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015432 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030864 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030864 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030864 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0015432 k( 6) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0030864 k( 7) = ( 0.0000000 0.1111111 0.1250000), wk = 0.0061728 k( 8) = ( 0.0000000 0.1111111 0.2500000), wk = 0.0061728 k( 9) = ( 0.0000000 0.1111111 0.3750000), wk = 0.0061728 k( 10) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0030864 k( 11) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0030864 k( 12) = ( 0.0000000 0.2222222 0.1250000), wk = 0.0061728 k( 13) = ( 0.0000000 0.2222222 0.2500000), wk = 0.0061728 k( 14) = ( 0.0000000 0.2222222 0.3750000), wk = 0.0061728 k( 15) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0030864 k( 16) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0030864 k( 17) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0061728 k( 18) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0061728 k( 19) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0061728 k( 20) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0030864 k( 21) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0030864 k( 22) = ( 0.0000000 0.4444444 0.1250000), wk = 0.0061728 k( 23) = ( 0.0000000 0.4444444 0.2500000), wk = 0.0061728 k( 24) = ( 0.0000000 0.4444444 0.3750000), wk = 0.0061728 k( 25) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0030864 k( 26) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0030864 k( 27) = ( 0.1111111 0.0000000 0.1250000), wk = 0.0061728 k( 28) = ( 0.1111111 0.0000000 0.2500000), wk = 0.0061728 k( 29) = ( 0.1111111 0.0000000 0.3750000), wk = 0.0061728 k( 30) = ( 0.1111111 0.0000000 -0.5000000), wk = 0.0030864 k( 31) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0030864 k( 32) = ( 0.1111111 0.1111111 0.1250000), wk = 0.0061728 k( 33) = ( 0.1111111 0.1111111 0.2500000), wk = 0.0061728 k( 34) = ( 0.1111111 0.1111111 0.3750000), wk = 0.0061728 k( 35) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0030864 k( 36) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0030864 k( 37) = ( 0.1111111 0.2222222 0.1250000), wk = 0.0061728 k( 38) = ( 0.1111111 0.2222222 0.2500000), wk = 0.0061728 k( 39) = ( 0.1111111 0.2222222 0.3750000), wk = 0.0061728 k( 40) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0030864 k( 41) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0030864 k( 42) = ( 0.1111111 0.3333333 0.1250000), wk = 0.0061728 k( 43) = ( 0.1111111 0.3333333 0.2500000), wk = 0.0061728 k( 44) = ( 0.1111111 0.3333333 0.3750000), wk = 0.0061728 k( 45) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0030864 k( 46) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0030864 k( 47) = ( 0.1111111 0.4444444 0.1250000), wk = 0.0061728 k( 48) = ( 0.1111111 0.4444444 0.2500000), wk = 0.0061728 k( 49) = ( 0.1111111 0.4444444 0.3750000), wk = 0.0061728 k( 50) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0030864 k( 51) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0030864 k( 52) = ( 0.1111111 -0.4444444 0.1250000), wk = 0.0061728 k( 53) = ( 0.1111111 -0.4444444 0.2500000), wk = 0.0061728 k( 54) = ( 0.1111111 -0.4444444 0.3750000), wk = 0.0061728 k( 55) = ( 0.1111111 -0.4444444 -0.5000000), wk = 0.0030864 k( 56) = ( 0.1111111 -0.3333333 0.0000000), wk = 0.0030864 k( 57) = ( 0.1111111 -0.3333333 0.1250000), wk = 0.0061728 k( 58) = ( 0.1111111 -0.3333333 0.2500000), wk = 0.0061728 k( 59) = ( 0.1111111 -0.3333333 0.3750000), wk = 0.0061728 k( 60) = ( 0.1111111 -0.3333333 -0.5000000), wk = 0.0030864 k( 61) = ( 0.1111111 -0.2222222 0.0000000), wk = 0.0030864 k( 62) = ( 0.1111111 -0.2222222 0.1250000), wk = 0.0061728 k( 63) = ( 0.1111111 -0.2222222 0.2500000), wk = 0.0061728 k( 64) = ( 0.1111111 -0.2222222 0.3750000), wk = 0.0061728 k( 65) = ( 0.1111111 -0.2222222 -0.5000000), wk = 0.0030864 k( 66) = ( 0.1111111 -0.1111111 0.0000000), wk = 0.0030864 k( 67) = ( 0.1111111 -0.1111111 0.1250000), wk = 0.0061728 k( 68) = ( 0.1111111 -0.1111111 0.2500000), wk = 0.0061728 k( 69) = ( 0.1111111 -0.1111111 0.3750000), wk = 0.0061728 k( 70) = ( 0.1111111 -0.1111111 -0.5000000), wk = 0.0030864 k( 71) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0030864 k( 72) = ( 0.2222222 0.0000000 0.1250000), wk = 0.0061728 k( 73) = ( 0.2222222 0.0000000 0.2500000), wk = 0.0061728 k( 74) = ( 0.2222222 0.0000000 0.3750000), wk = 0.0061728 k( 75) = ( 0.2222222 0.0000000 -0.5000000), wk = 0.0030864 k( 76) = ( 0.2222222 0.1111111 0.0000000), wk = 0.0030864 k( 77) = ( 0.2222222 0.1111111 0.1250000), wk = 0.0061728 k( 78) = ( 0.2222222 0.1111111 0.2500000), wk = 0.0061728 k( 79) = ( 0.2222222 0.1111111 0.3750000), wk = 0.0061728 k( 80) = ( 0.2222222 0.1111111 -0.5000000), wk = 0.0030864 k( 81) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0030864 k( 82) = ( 0.2222222 0.2222222 0.1250000), wk = 0.0061728 k( 83) = ( 0.2222222 0.2222222 0.2500000), wk = 0.0061728 k( 84) = ( 0.2222222 0.2222222 0.3750000), wk = 0.0061728 k( 85) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0030864 k( 86) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0030864 k( 87) = ( 0.2222222 0.3333333 0.1250000), wk = 0.0061728 k( 88) = ( 0.2222222 0.3333333 0.2500000), wk = 0.0061728 k( 89) = ( 0.2222222 0.3333333 0.3750000), wk = 0.0061728 k( 90) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0030864 k( 91) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0030864 k( 92) = ( 0.2222222 0.4444444 0.1250000), wk = 0.0061728 k( 93) = ( 0.2222222 0.4444444 0.2500000), wk = 0.0061728 k( 94) = ( 0.2222222 0.4444444 0.3750000), wk = 0.0061728 k( 95) = ( 0.2222222 0.4444444 -0.5000000), wk = 0.0030864 k( 96) = ( 0.2222222 -0.4444444 0.0000000), wk = 0.0030864 k( 97) = ( 0.2222222 -0.4444444 0.1250000), wk = 0.0061728 k( 98) = ( 0.2222222 -0.4444444 0.2500000), wk = 0.0061728 k( 99) = ( 0.2222222 -0.4444444 0.3750000), wk = 0.0061728 k( 100) = ( 0.2222222 -0.4444444 -0.5000000), wk = 0.0030864 k( 101) = ( 0.2222222 -0.3333333 0.0000000), wk = 0.0030864 k( 102) = ( 0.2222222 -0.3333333 0.1250000), wk = 0.0061728 k( 103) = ( 0.2222222 -0.3333333 0.2500000), wk = 0.0061728 k( 104) = ( 0.2222222 -0.3333333 0.3750000), wk = 0.0061728 k( 105) = ( 0.2222222 -0.3333333 -0.5000000), wk = 0.0030864 k( 106) = ( 0.2222222 -0.2222222 0.0000000), wk = 0.0030864 k( 107) = ( 0.2222222 -0.2222222 0.1250000), wk = 0.0061728 k( 108) = ( 0.2222222 -0.2222222 0.2500000), wk = 0.0061728 k( 109) = ( 0.2222222 -0.2222222 0.3750000), wk = 0.0061728 k( 110) = ( 0.2222222 -0.2222222 -0.5000000), wk = 0.0030864 k( 111) = ( 0.2222222 -0.1111111 0.0000000), wk = 0.0030864 k( 112) = ( 0.2222222 -0.1111111 0.1250000), wk = 0.0061728 k( 113) = ( 0.2222222 -0.1111111 0.2500000), wk = 0.0061728 k( 114) = ( 0.2222222 -0.1111111 0.3750000), wk = 0.0061728 k( 115) = ( 0.2222222 -0.1111111 -0.5000000), wk = 0.0030864 k( 116) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0030864 k( 117) = ( 0.3333333 0.0000000 0.1250000), wk = 0.0061728 k( 118) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0061728 k( 119) = ( 0.3333333 0.0000000 0.3750000), wk = 0.0061728 k( 120) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0030864 k( 121) = ( 0.3333333 0.1111111 -0.0000000), wk = 0.0030864 k( 122) = ( 0.3333333 0.1111111 0.1250000), wk = 0.0061728 k( 123) = ( 0.3333333 0.1111111 0.2500000), wk = 0.0061728 k( 124) = ( 0.3333333 0.1111111 0.3750000), wk = 0.0061728 k( 125) = ( 0.3333333 0.1111111 -0.5000000), wk = 0.0030864 k( 126) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0030864 k( 127) = ( 0.3333333 0.2222222 0.1250000), wk = 0.0061728 k( 128) = ( 0.3333333 0.2222222 0.2500000), wk = 0.0061728 k( 129) = ( 0.3333333 0.2222222 0.3750000), wk = 0.0061728 k( 130) = ( 0.3333333 0.2222222 -0.5000000), wk = 0.0030864 k( 131) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030864 k( 132) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0061728 k( 133) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0061728 k( 134) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0061728 k( 135) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0030864 k( 136) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0030864 k( 137) = ( 0.3333333 0.4444444 0.1250000), wk = 0.0061728 k( 138) = ( 0.3333333 0.4444444 0.2500000), wk = 0.0061728 k( 139) = ( 0.3333333 0.4444444 0.3750000), wk = 0.0061728 k( 140) = ( 0.3333333 0.4444444 -0.5000000), wk = 0.0030864 k( 141) = ( 0.3333333 -0.4444444 0.0000000), wk = 0.0030864 k( 142) = ( 0.3333333 -0.4444444 0.1250000), wk = 0.0061728 k( 143) = ( 0.3333333 -0.4444444 0.2500000), wk = 0.0061728 k( 144) = ( 0.3333333 -0.4444444 0.3750000), wk = 0.0061728 k( 145) = ( 0.3333333 -0.4444444 -0.5000000), wk = 0.0030864 k( 146) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0030864 k( 147) = ( 0.3333333 -0.3333333 0.1250000), wk = 0.0061728 k( 148) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0061728 k( 149) = ( 0.3333333 -0.3333333 0.3750000), wk = 0.0061728 k( 150) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0030864 k( 151) = ( 0.3333333 -0.2222222 0.0000000), wk = 0.0030864 k( 152) = ( 0.3333333 -0.2222222 0.1250000), wk = 0.0061728 k( 153) = ( 0.3333333 -0.2222222 0.2500000), wk = 0.0061728 k( 154) = ( 0.3333333 -0.2222222 0.3750000), wk = 0.0061728 k( 155) = ( 0.3333333 -0.2222222 -0.5000000), wk = 0.0030864 k( 156) = ( 0.3333333 -0.1111111 0.0000000), wk = 0.0030864 k( 157) = ( 0.3333333 -0.1111111 0.1250000), wk = 0.0061728 k( 158) = ( 0.3333333 -0.1111111 0.2500000), wk = 0.0061728 k( 159) = ( 0.3333333 -0.1111111 0.3750000), wk = 0.0061728 k( 160) = ( 0.3333333 -0.1111111 -0.5000000), wk = 0.0030864 k( 161) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0030864 k( 162) = ( 0.4444444 0.0000000 0.1250000), wk = 0.0061728 k( 163) = ( 0.4444444 0.0000000 0.2500000), wk = 0.0061728 k( 164) = ( 0.4444444 0.0000000 0.3750000), wk = 0.0061728 k( 165) = ( 0.4444444 0.0000000 -0.5000000), wk = 0.0030864 k( 166) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0030864 k( 167) = ( 0.4444444 0.1111111 0.1250000), wk = 0.0061728 k( 168) = ( 0.4444444 0.1111111 0.2500000), wk = 0.0061728 k( 169) = ( 0.4444444 0.1111111 0.3750000), wk = 0.0061728 k( 170) = ( 0.4444444 0.1111111 -0.5000000), wk = 0.0030864 k( 171) = ( 0.4444444 0.2222222 0.0000000), wk = 0.0030864 k( 172) = ( 0.4444444 0.2222222 0.1250000), wk = 0.0061728 k( 173) = ( 0.4444444 0.2222222 0.2500000), wk = 0.0061728 k( 174) = ( 0.4444444 0.2222222 0.3750000), wk = 0.0061728 k( 175) = ( 0.4444444 0.2222222 -0.5000000), wk = 0.0030864 k( 176) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0030864 k( 177) = ( 0.4444444 0.3333333 0.1250000), wk = 0.0061728 k( 178) = ( 0.4444444 0.3333333 0.2500000), wk = 0.0061728 k( 179) = ( 0.4444444 0.3333333 0.3750000), wk = 0.0061728 k( 180) = ( 0.4444444 0.3333333 -0.5000000), wk = 0.0030864 k( 181) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0030864 k( 182) = ( 0.4444444 0.4444444 0.1250000), wk = 0.0061728 k( 183) = ( 0.4444444 0.4444444 0.2500000), wk = 0.0061728 k( 184) = ( 0.4444444 0.4444444 0.3750000), wk = 0.0061728 k( 185) = ( 0.4444444 0.4444444 -0.5000000), wk = 0.0030864 k( 186) = ( 0.4444444 -0.4444444 0.0000000), wk = 0.0030864 k( 187) = ( 0.4444444 -0.4444444 0.1250000), wk = 0.0061728 k( 188) = ( 0.4444444 -0.4444444 0.2500000), wk = 0.0061728 k( 189) = ( 0.4444444 -0.4444444 0.3750000), wk = 0.0061728 k( 190) = ( 0.4444444 -0.4444444 -0.5000000), wk = 0.0030864 k( 191) = ( 0.4444444 -0.3333333 0.0000000), wk = 0.0030864 k( 192) = ( 0.4444444 -0.3333333 0.1250000), wk = 0.0061728 k( 193) = ( 0.4444444 -0.3333333 0.2500000), wk = 0.0061728 k( 194) = ( 0.4444444 -0.3333333 0.3750000), wk = 0.0061728 k( 195) = ( 0.4444444 -0.3333333 -0.5000000), wk = 0.0030864 k( 196) = ( 0.4444444 -0.2222222 0.0000000), wk = 0.0030864 k( 197) = ( 0.4444444 -0.2222222 0.1250000), wk = 0.0061728 k( 198) = ( 0.4444444 -0.2222222 0.2500000), wk = 0.0061728 k( 199) = ( 0.4444444 -0.2222222 0.3750000), wk = 0.0061728 k( 200) = ( 0.4444444 -0.2222222 -0.5000000), wk = 0.0030864 k( 201) = ( 0.4444444 -0.1111111 0.0000000), wk = 0.0030864 k( 202) = ( 0.4444444 -0.1111111 0.1250000), wk = 0.0061728 k( 203) = ( 0.4444444 -0.1111111 0.2500000), wk = 0.0061728 k( 204) = ( 0.4444444 -0.1111111 0.3750000), wk = 0.0061728 k( 205) = ( 0.4444444 -0.1111111 -0.5000000), wk = 0.0030864 Dense grid: 15841 G-vectors FFT dimensions: ( 45, 45, 30) Smooth grid: 9975 G-vectors FFT dimensions: ( 36, 36, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 76, 34) NL pseudopotentials 0.04 Mb ( 38, 68) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 440) G-vector shells 0.00 Mb ( 231) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 76, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.07 Mb ( 68, 2, 34) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 25.99458, renormalised to 26.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 19.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.88E-05, avg # of iterations = 3.5 total cpu time spent up to now is 17.8 secs total energy = -342.01214289 Ry Harris-Foulkes estimate = -342.02123714 Ry estimated scf accuracy < 0.01608941 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-05, avg # of iterations = 2.0 total cpu time spent up to now is 25.2 secs total energy = -342.01511123 Ry Harris-Foulkes estimate = -342.01807231 Ry estimated scf accuracy < 0.00492001 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 2.1 total cpu time spent up to now is 32.5 secs total energy = -342.01634633 Ry Harris-Foulkes estimate = -342.01641921 Ry estimated scf accuracy < 0.00023333 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-07, avg # of iterations = 2.5 total cpu time spent up to now is 39.9 secs total energy = -342.01637771 Ry Harris-Foulkes estimate = -342.01637766 Ry estimated scf accuracy < 0.00000075 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 3.5 total cpu time spent up to now is 49.1 secs total energy = -342.01637835 Ry Harris-Foulkes estimate = -342.01637838 Ry estimated scf accuracy < 0.00000010 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-10, avg # of iterations = 2.1 total cpu time spent up to now is 55.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1257 PWs) bands (ev): -5.3473 -5.3473 -5.3436 -5.3436 -5.3116 -5.3116 -5.2828 -5.2828 -4.8557 -4.8557 -4.8417 -4.8417 -4.8203 -4.8203 -4.7876 -4.7876 -4.7190 -4.7190 -4.6020 -4.6020 -1.3402 -1.3402 7.6367 7.6367 8.3330 8.3330 12.8095 12.8095 16.4824 16.4824 17.7440 17.7440 18.6658 18.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1702 ( 1265 PWs) bands (ev): -5.3511 -5.3511 -5.3268 -5.3268 -5.3106 -5.3106 -5.2769 -5.2769 -4.8690 -4.8690 -4.8473 -4.8473 -4.8230 -4.8230 -4.7678 -4.7678 -4.7100 -4.7100 -4.6218 -4.6218 -1.1025 -1.1025 7.9138 7.9138 8.2664 8.2664 10.9939 10.9939 17.9607 17.9607 18.8375 18.8376 18.9766 18.9766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3404 ( 1245 PWs) bands (ev): -5.3539 -5.3539 -5.3131 -5.3131 -5.2924 -5.2924 -5.2631 -5.2631 -4.8916 -4.8916 -4.8489 -4.8489 -4.8192 -4.8192 -4.7419 -4.7419 -4.6982 -4.6982 -4.6629 -4.6629 -0.3841 -0.3841 6.9305 6.9305 8.7320 8.7320 10.0574 10.0574 16.5996 16.5996 16.7536 16.7536 18.5929 18.5930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5106 ( 1236 PWs) bands (ev): -5.3473 -5.3473 -5.3198 -5.3198 -5.2737 -5.2737 -5.2533 -5.2533 -4.8881 -4.8881 -4.8495 -4.8495 -4.8110 -4.8110 -4.7529 -4.7529 -4.6963 -4.6963 -4.6765 -4.6765 0.8196 0.8196 4.5984 4.5984 10.0493 10.0493 10.8577 10.8577 14.0550 14.0550 14.3274 14.3274 19.5050 19.5052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6807 ( 1244 PWs) bands (ev): -5.3330 -5.3330 -5.3330 -5.3330 -5.2612 -5.2612 -5.2612 -5.2612 -4.8637 -4.8637 -4.8637 -4.8637 -4.7898 -4.7898 -4.7898 -4.7898 -4.6835 -4.6835 -4.6835 -4.6835 2.4961 2.4961 2.4961 2.4961 11.7655 11.7655 11.7655 11.7655 12.4154 12.4154 12.4154 12.4154 20.2614 20.2614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1756-0.0000 ( 1256 PWs) bands (ev): -5.3441 -5.3441 -5.3347 -5.3347 -5.3026 -5.3026 -5.2703 -5.2703 -4.8575 -4.8575 -4.8452 -4.8452 -4.8191 -4.8191 -4.7915 -4.7915 -4.7238 -4.7238 -4.6100 -4.6100 -1.0877 -1.0877 7.1524 7.1524 9.2611 9.2611 13.0719 13.0719 15.0191 15.0191 16.4653 16.4653 16.7273 16.7273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1756 0.1702 ( 1257 PWs) bands (ev): -5.3459 -5.3459 -5.3196 -5.3196 -5.3008 -5.3008 -5.2680 -5.2680 -4.8702 -4.8702 -4.8515 -4.8515 -4.8212 -4.8212 -4.7704 -4.7704 -4.7151 -4.7151 -4.6286 -4.6286 -0.8496 -0.8496 7.3579 7.3579 9.2028 9.2028 11.3131 11.3131 15.2432 15.2432 16.6547 16.6547 18.8729 18.8729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1756 0.3404 ( 1240 PWs) bands (ev): -5.3484 -5.3484 -5.3029 -5.3029 -5.2860 -5.2860 -5.2621 -5.2621 -4.8931 -4.8931 -4.8479 -4.8479 -4.8182 -4.8182 -4.7439 -4.7439 -4.7043 -4.7043 -4.6661 -4.6661 -0.1308 -0.1308 7.0721 7.0721 8.5646 8.5646 10.7797 10.7797 15.7011 15.7011 16.0206 16.0206 17.4094 17.4094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1756 0.5106 ( 1235 PWs) bands (ev): -5.3435 -5.3435 -5.3075 -5.3075 -5.2728 -5.2728 -5.2556 -5.2556 -4.8901 -4.8901 -4.8438 -4.8438 -4.8099 -4.8099 -4.7504 -4.7504 -4.7096 -4.7096 -4.6728 -4.6728 1.0721 1.0721 4.8422 4.8422 9.5987 9.5987 11.7517 11.7517 13.3925 13.3925 15.3320 15.3320 17.0918 17.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1756-0.6807 ( 1240 PWs) bands (ev): -5.3365 -5.3365 -5.3135 -5.3135 -5.2696 -5.2696 -5.2573 -5.2573 -4.8778 -4.8778 -4.8452 -4.8452 -4.7933 -4.7933 -4.7810 -4.7810 -4.7047 -4.7047 -4.6709 -4.6709 2.7464 2.7464 2.7466 2.7466 11.2524 11.2524 11.2530 11.2530 13.3463 13.3463 13.3492 13.3492 18.1374 18.1529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3511-0.0000 ( 1247 PWs) bands (ev): -5.3343 -5.3343 -5.3174 -5.3174 -5.2838 -5.2838 -5.2548 -5.2548 -4.8759 -4.8759 -4.8358 -4.8358 -4.8180 -4.8180 -4.7842 -4.7842 -4.7343 -4.7343 -4.6284 -4.6284 -0.3266 -0.3266 6.8404 6.8404 10.7757 10.7757 11.5284 11.5284 13.8362 13.8362 13.9918 13.9918 17.3845 17.3845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3511 0.1702 ( 1249 PWs) bands (ev): -5.3357 -5.3357 -5.3053 -5.3053 -5.2822 -5.2822 -5.2564 -5.2564 -4.8803 -4.8803 -4.8492 -4.8492 -4.8094 -4.8094 -4.7749 -4.7749 -4.7233 -4.7233 -4.6432 -4.6432 -0.0883 -0.0883 7.0563 7.0563 10.5236 10.5236 11.7277 11.7277 12.2738 12.2738 14.2057 14.2057 18.5312 18.5312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3511 0.3404 ( 1240 PWs) bands (ev): -5.3395 -5.3395 -5.2907 -5.2907 -5.2740 -5.2740 -5.2589 -5.2589 -4.8903 -4.8903 -4.8454 -4.8454 -4.8066 -4.8066 -4.7586 -4.7586 -4.7106 -4.7106 -4.6673 -4.6673 0.6293 0.6293 7.3664 7.3664 8.7748 8.7748 12.1715 12.1715 12.4883 12.4883 14.6100 14.6100 15.8176 15.8176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3511 0.5106 ( 1240 PWs) bands (ev): -5.3385 -5.3385 -5.2998 -5.2998 -5.2674 -5.2674 -5.2575 -5.2575 -4.8828 -4.8828 -4.8325 -4.8325 -4.8055 -4.8055 -4.7532 -4.7532 -4.7245 -4.7245 -4.6626 -4.6626 1.8280 1.8280 5.5665 5.5665 9.2960 9.2960 12.9742 12.9742 13.2410 13.2410 13.5627 13.5627 15.4840 15.4840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3511-0.6807 ( 1242 PWs) bands (ev): -5.3338 -5.3338 -5.3089 -5.3089 -5.2654 -5.2654 -5.2601 -5.2601 -4.8753 -4.8753 -4.8235 -4.8235 -4.8020 -4.8020 -4.7637 -4.7637 -4.7272 -4.7272 -4.6571 -4.6571 3.4942 3.4942 3.4945 3.4945 10.9042 10.9042 10.9129 10.9129 14.5696 14.5696 14.6477 14.6477 15.0829 15.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5267-0.0000 ( 1246 PWs) bands (ev): -5.3230 -5.3230 -5.3044 -5.3044 -5.2715 -5.2715 -5.2605 -5.2605 -4.8951 -4.8951 -4.8343 -4.8343 -4.8167 -4.8167 -4.7451 -4.7451 -4.7349 -4.7349 -4.6458 -4.6458 0.9376 0.9376 6.6945 6.6945 8.6452 8.6452 11.0553 11.0553 13.6471 13.6471 15.0352 15.0352 18.5144 18.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5267 0.1702 ( 1246 PWs) bands (ev): -5.3285 -5.3285 -5.2964 -5.2964 -5.2714 -5.2714 -5.2585 -5.2585 -4.8942 -4.8942 -4.8430 -4.8430 -4.8045 -4.8045 -4.7628 -4.7628 -4.7118 -4.7118 -4.6530 -4.6530 1.1743 1.1743 6.9275 6.9275 8.8610 8.8610 11.1820 11.1820 12.5936 12.5936 14.3470 14.3470 18.1820 18.1820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5267 0.3404 ( 1246 PWs) bands (ev): -5.3380 -5.3380 -5.2930 -5.2930 -5.2684 -5.2684 -5.2570 -5.2570 -4.8853 -4.8853 -4.8476 -4.8476 -4.7922 -4.7922 -4.7688 -4.7688 -4.6970 -4.6970 -4.6581 -4.6581 1.8860 1.8860 7.5561 7.5561 9.1463 9.1463 10.1172 10.1172 12.0511 12.0511 14.6179 14.6179 15.3856 15.3856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5267 0.5106 ( 1245 PWs) bands (ev): -5.3397 -5.3397 -5.3056 -5.3056 -5.2731 -5.2731 -5.2587 -5.2587 -4.8660 -4.8660 -4.8404 -4.8404 -4.7946 -4.7946 -4.7600 -4.7600 -4.7007 -4.7007 -4.6469 -4.6469 3.0737 3.0737 6.7439 6.7439 9.0631 9.0631 10.8417 10.8417 12.6760 12.6760 12.8858 12.8858 14.6657 14.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5267-0.6807 ( 1252 PWs) bands (ev): -5.3323 -5.3323 -5.3205 -5.3205 -5.2726 -5.2726 -5.2657 -5.2657 -4.8614 -4.8614 -4.8233 -4.8233 -4.8006 -4.8006 -4.7581 -4.7581 -4.7024 -4.7024 -4.6408 -4.6408 4.7230 4.7230 4.7231 4.7231 10.6367 10.6367 10.6747 10.6747 12.1705 12.1705 12.2404 12.2404 15.2347 15.2347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7023-0.0000 ( 1252 PWs) bands (ev): -5.3151 -5.3151 -5.3013 -5.3013 -5.2800 -5.2800 -5.2620 -5.2620 -4.9021 -4.9021 -4.8472 -4.8472 -4.8094 -4.8094 -4.7314 -4.7314 -4.7140 -4.7140 -4.6462 -4.6462 2.6137 2.6137 5.1547 5.1547 8.0414 8.0414 9.7565 9.7565 15.7476 15.7476 16.3586 16.3586 19.3899 19.3899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7023 0.1702 ( 1245 PWs) bands (ev): -5.3285 -5.3285 -5.2941 -5.2941 -5.2769 -5.2769 -5.2567 -5.2567 -4.9012 -4.9012 -4.8412 -4.8412 -4.8111 -4.8111 -4.7544 -4.7544 -4.6903 -4.6903 -4.6461 -4.6461 2.8445 2.8445 5.3977 5.3977 8.2789 8.2789 9.9366 9.9366 14.0904 14.0904 15.7631 15.7631 17.5879 17.5879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9795 0.9795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7023 0.3404 ( 1247 PWs) bands (ev): -5.3434 -5.3434 -5.2959 -5.2959 -5.2721 -5.2721 -5.2562 -5.2562 -4.8909 -4.8909 -4.8336 -4.8336 -4.8141 -4.8141 -4.7597 -4.7597 -4.6722 -4.6722 -4.6426 -4.6426 3.5397 3.5397 6.1220 6.1220 8.9072 8.9072 10.2947 10.2947 11.5992 11.5992 13.6823 13.6823 16.7299 16.7299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7023 0.5106 ( 1245 PWs) bands (ev): -5.3439 -5.3439 -5.3046 -5.3046 -5.2845 -5.2845 -5.2685 -5.2685 -4.8690 -4.8690 -4.8371 -4.8371 -4.7985 -4.7985 -4.7550 -4.7550 -4.6619 -4.6619 -4.6363 -4.6363 4.7036 4.7036 7.3126 7.3126 8.2939 8.2939 10.2188 10.2188 11.1263 11.1263 11.9029 11.9029 14.8836 14.8836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7023-0.6807 ( 1248 PWs) bands (ev): -5.3275 -5.3275 -5.3252 -5.3252 -5.2870 -5.2870 -5.2819 -5.2819 -4.8547 -4.8547 -4.8423 -4.8423 -4.7790 -4.7790 -4.7628 -4.7628 -4.6554 -4.6554 -4.6343 -4.6343 6.3247 6.3247 6.3260 6.3260 8.9229 8.9229 8.9340 8.9340 11.7207 11.7207 11.7455 11.7455 14.3213 14.3213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1359-0.0000 ( 1256 PWs) bands (ev): -5.3441 -5.3441 -5.3347 -5.3347 -5.3026 -5.3026 -5.2703 -5.2703 -4.8575 -4.8575 -4.8452 -4.8452 -4.8191 -4.8191 -4.7915 -4.7915 -4.7238 -4.7238 -4.6100 -4.6100 -1.0877 -1.0877 7.1524 7.1524 9.2611 9.2611 13.0719 13.0719 15.0191 15.0191 16.4653 16.4653 16.7273 16.7273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1359 0.1702 ( 1257 PWs) bands (ev): -5.3459 -5.3459 -5.3196 -5.3196 -5.3008 -5.3008 -5.2680 -5.2680 -4.8702 -4.8702 -4.8515 -4.8515 -4.8212 -4.8212 -4.7704 -4.7704 -4.7151 -4.7151 -4.6286 -4.6286 -0.8496 -0.8496 7.3579 7.3579 9.2028 9.2028 11.3131 11.3131 15.2432 15.2432 16.6547 16.6547 18.8729 18.8729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1359 0.3404 ( 1240 PWs) bands (ev): -5.3484 -5.3484 -5.3029 -5.3029 -5.2860 -5.2860 -5.2621 -5.2621 -4.8931 -4.8931 -4.8479 -4.8479 -4.8182 -4.8182 -4.7439 -4.7439 -4.7043 -4.7043 -4.6661 -4.6661 -0.1308 -0.1308 7.0721 7.0721 8.5646 8.5646 10.7797 10.7797 15.7011 15.7011 16.0206 16.0206 17.4094 17.4094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1359 0.5106 ( 1235 PWs) bands (ev): -5.3435 -5.3435 -5.3075 -5.3075 -5.2728 -5.2728 -5.2556 -5.2556 -4.8901 -4.8901 -4.8438 -4.8438 -4.8099 -4.8099 -4.7504 -4.7504 -4.7096 -4.7096 -4.6728 -4.6728 1.0721 1.0721 4.8422 4.8422 9.5987 9.5987 11.7517 11.7517 13.3925 13.3925 15.3320 15.3320 17.0918 17.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1359-0.6807 ( 1240 PWs) bands (ev): -5.3365 -5.3365 -5.3135 -5.3135 -5.2696 -5.2696 -5.2573 -5.2573 -4.8778 -4.8778 -4.8452 -4.8452 -4.7933 -4.7933 -4.7810 -4.7810 -4.7047 -4.7047 -4.6709 -4.6709 2.7464 2.7464 2.7466 2.7466 11.2524 11.2524 11.2530 11.2530 13.3463 13.3463 13.3492 13.3492 18.1464 18.1525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3115-0.0000 ( 1250 PWs) bands (ev): -5.3405 -5.3405 -5.3211 -5.3211 -5.2816 -5.2816 -5.2526 -5.2526 -4.8719 -4.8719 -4.8440 -4.8440 -4.8087 -4.8087 -4.7934 -4.7934 -4.7359 -4.7359 -4.6192 -4.6192 -0.4397 -0.4397 8.4028 8.4028 9.0623 9.0623 12.0190 12.0190 13.2641 13.2641 13.7175 13.7175 17.2521 17.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3115 0.1702 ( 1247 PWs) bands (ev): -5.3405 -5.3405 -5.3078 -5.3078 -5.2806 -5.2806 -5.2560 -5.2560 -4.8832 -4.8832 -4.8478 -4.8478 -4.8094 -4.8094 -4.7762 -4.7762 -4.7229 -4.7229 -4.6364 -4.6364 -0.2021 -0.2021 8.6763 8.6763 9.0211 9.0211 11.7237 11.7237 12.3848 12.3848 13.4677 13.4677 19.6349 19.6349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3115 0.3404 ( 1247 PWs) bands (ev): -5.3425 -5.3425 -5.2867 -5.2867 -5.2779 -5.2779 -5.2612 -5.2612 -4.8952 -4.8952 -4.8411 -4.8411 -4.8098 -4.8098 -4.7558 -4.7558 -4.7050 -4.7050 -4.6664 -4.6664 0.5141 0.5141 7.7794 7.7794 9.4864 9.4864 10.7750 10.7750 12.9606 12.9606 14.0426 14.0426 17.3930 17.3930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3115 0.5106 ( 1240 PWs) bands (ev): -5.3413 -5.3413 -5.2990 -5.2990 -5.2691 -5.2691 -5.2575 -5.2575 -4.8858 -4.8858 -4.8263 -4.8263 -4.8102 -4.8102 -4.7457 -4.7457 -4.7305 -4.7305 -4.6570 -4.6570 1.7120 1.7120 5.4720 5.4720 10.7922 10.7922 11.5634 11.5634 13.8722 13.8722 14.5732 14.5732 14.9601 14.9601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3115-0.6807 ( 1246 PWs) bands (ev): -5.3382 -5.3382 -5.3081 -5.3081 -5.2666 -5.2666 -5.2584 -5.2584 -4.8784 -4.8784 -4.8127 -4.8127 -4.8053 -4.8053 -4.7660 -4.7660 -4.7320 -4.7320 -4.6493 -4.6493 3.3800 3.3800 3.3801 3.3801 12.5339 12.5339 12.5452 12.5452 13.0061 13.0061 13.0089 13.0089 15.1202 15.1240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4871-0.0000 ( 1252 PWs) bands (ev): -5.3326 -5.3326 -5.3067 -5.3067 -5.2726 -5.2726 -5.2529 -5.2529 -4.8968 -4.8968 -4.8370 -4.8370 -4.7997 -4.7997 -4.7716 -4.7716 -4.7311 -4.7311 -4.6331 -4.6331 0.7128 0.7128 8.0611 8.0611 9.1750 9.1750 10.1945 10.1945 11.8685 11.8685 14.7983 14.7983 18.2445 18.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4871 0.1702 ( 1252 PWs) bands (ev): -5.3329 -5.3329 -5.2974 -5.2974 -5.2706 -5.2706 -5.2606 -5.2606 -4.8995 -4.8995 -4.8430 -4.8430 -4.7918 -4.7918 -4.7694 -4.7694 -4.7136 -4.7136 -4.6468 -4.6468 0.9488 0.9488 8.2985 8.2985 9.4159 9.4159 10.2173 10.2173 11.8815 11.8815 13.0968 13.0968 19.3802 19.3802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4871 0.3404 ( 1249 PWs) bands (ev): -5.3374 -5.3374 -5.2918 -5.2918 -5.2752 -5.2752 -5.2602 -5.2602 -4.8906 -4.8906 -4.8484 -4.8484 -4.7835 -4.7835 -4.7614 -4.7614 -4.6992 -4.6992 -4.6571 -4.6571 1.6592 1.6592 8.6706 8.6706 9.3474 9.3474 10.1512 10.1512 11.6050 11.6050 12.8937 12.8937 16.6904 16.6904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4871 0.5106 ( 1246 PWs) bands (ev): -5.3431 -5.3431 -5.3130 -5.3130 -5.2726 -5.2726 -5.2540 -5.2540 -4.8692 -4.8692 -4.8435 -4.8435 -4.7844 -4.7844 -4.7484 -4.7484 -4.7216 -4.7216 -4.6338 -4.6338 2.8470 2.8470 6.5780 6.5780 10.3095 10.3095 11.3080 11.3080 12.3554 12.3554 13.3984 13.3984 14.3893 14.3893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4871-0.6807 ( 1250 PWs) bands (ev): -5.3448 -5.3448 -5.3249 -5.3249 -5.2655 -5.2655 -5.2591 -5.2591 -4.8716 -4.8716 -4.8085 -4.8085 -4.8017 -4.8017 -4.7460 -4.7460 -4.7294 -4.7294 -4.6234 -4.6234 4.5023 4.5023 4.5027 4.5027 11.8913 11.8913 11.9144 11.9144 12.6502 12.6502 12.6622 12.6622 14.1668 14.1678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.6626-0.0000 ( 1242 PWs) bands (ev): -5.3236 -5.3236 -5.2997 -5.2997 -5.2794 -5.2794 -5.2569 -5.2569 -4.9080 -4.9080 -4.8351 -4.8351 -4.8076 -4.8076 -4.7540 -4.7540 -4.7043 -4.7043 -4.6404 -4.6404 2.3096 2.3096 5.8237 5.8237 7.8856 7.8856 10.1846 10.1846 13.8587 13.8587 16.1172 16.1172 19.6531 19.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.6626 0.1702 ( 1239 PWs) bands (ev): -5.3281 -5.3281 -5.2932 -5.2932 -5.2780 -5.2780 -5.2602 -5.2602 -4.9072 -4.9072 -4.8379 -4.8379 -4.8054 -4.8054 -4.7523 -4.7523 -4.6912 -4.6912 -4.6472 -4.6472 2.5414 2.5414 6.0638 6.0638 8.1319 8.1319 10.3274 10.3274 13.4553 13.4553 14.6993 14.6993 17.6765 17.6765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.6626 0.3404 ( 1248 PWs) bands (ev): -5.3380 -5.3380 -5.2964 -5.2964 -5.2798 -5.2798 -5.2587 -5.2587 -4.8939 -4.8939 -4.8416 -4.8416 -4.8006 -4.8006 -4.7474 -4.7474 -4.6809 -4.6809 -4.6431 -4.6431 3.2397 3.2397 6.7779 6.7779 8.8469 8.8469 10.1468 10.1468 11.7743 11.7743 13.9372 13.9372 15.7982 15.7982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.6626 0.5106 ( 1250 PWs) bands (ev): -5.3456 -5.3456 -5.3159 -5.3159 -5.2836 -5.2836 -5.2583 -5.2583 -4.8740 -4.8740 -4.8375 -4.8375 -4.7945 -4.7945 -4.7428 -4.7428 -4.6860 -4.6860 -4.6204 -4.6204 4.4098 4.4098 7.9450 7.9450 8.0983 8.0983 9.8891 9.8891 11.8662 11.8662 12.2143 12.2143 14.7693 14.7693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.6626-0.6807 ( 1258 PWs) bands (ev): -5.3449 -5.3449 -5.3316 -5.3316 -5.2754 -5.2754 -5.2687 -5.2687 -4.8726 -4.8726 -4.8229 -4.8229 -4.7911 -4.7911 -4.7463 -4.7463 -4.6852 -4.6852 -4.6107 -4.6107 6.0444 6.0444 6.0472 6.0472 9.4720 9.4720 9.4763 9.4763 11.7464 11.7464 11.7807 11.7807 14.5589 14.5589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.8382-0.0000 ( 1247 PWs) bands (ev): -5.3152 -5.3152 -5.2983 -5.2983 -5.2838 -5.2838 -5.2570 -5.2570 -4.9030 -4.9030 -4.8439 -4.8439 -4.8069 -4.8069 -4.7468 -4.7468 -4.7072 -4.7072 -4.6451 -4.6451 3.0800 3.0800 4.6859 4.6859 6.9032 6.9032 11.1115 11.1115 16.2776 16.2776 16.6998 16.6998 18.8906 18.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.8382 0.1702 ( 1243 PWs) bands (ev): -5.3258 -5.3258 -5.2904 -5.2904 -5.2814 -5.2814 -5.2550 -5.2550 -4.9014 -4.9014 -4.8403 -4.8403 -4.8096 -4.8096 -4.7560 -4.7560 -4.6929 -4.6929 -4.6467 -4.6467 3.3088 3.3088 4.9284 4.9284 7.1427 7.1427 11.2794 11.2794 14.5872 14.5872 15.6032 15.6032 17.6824 17.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.8382 0.3404 ( 1241 PWs) bands (ev): -5.3389 -5.3389 -5.2946 -5.2946 -5.2758 -5.2758 -5.2548 -5.2548 -4.8905 -4.8905 -4.8376 -4.8376 -4.8100 -4.8100 -4.7571 -4.7571 -4.6765 -4.6765 -4.6449 -4.6449 3.9981 3.9981 5.6516 5.6516 7.8233 7.8233 11.2782 11.2782 12.2633 12.2633 13.2550 13.2550 16.0079 16.0079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.8382 0.5106 ( 1248 PWs) bands (ev): -5.3420 -5.3420 -5.3058 -5.3058 -5.2860 -5.2860 -5.2627 -5.2627 -4.8729 -4.8729 -4.8385 -4.8385 -4.7947 -4.7947 -4.7530 -4.7530 -4.6705 -4.6705 -4.6344 -4.6344 5.1525 5.1525 6.8399 6.8399 8.3969 8.3969 9.5747 9.5747 10.7838 10.7838 12.2499 12.2499 14.5531 14.5531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.8382-0.6807 ( 1248 PWs) bands (ev): -5.3344 -5.3344 -5.3224 -5.3224 -5.2819 -5.2819 -5.2767 -5.2767 -4.8655 -4.8655 -4.8376 -4.8376 -4.7767 -4.7767 -4.7603 -4.7603 -4.6670 -4.6670 -4.6290 -4.6290 6.7496 6.7496 6.7501 6.7501 8.4525 8.4525 8.4761 8.4761 10.8860 10.8860 10.9399 10.9399 15.3907 15.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.5663 0.0000 ( 1248 PWs) bands (ev): -5.3115 -5.3115 -5.2986 -5.2986 -5.2794 -5.2794 -5.2600 -5.2600 -4.8916 -4.8916 -4.8464 -4.8464 -4.8065 -4.8065 -4.7500 -4.7500 -4.7228 -4.7228 -4.6615 -4.6615 1.3858 1.3858 5.3212 5.3212 7.9460 7.9460 12.5423 12.5423 15.4532 15.4532 15.6230 15.6230 19.1152 19.1152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5663 0.1702 ( 1243 PWs) bands (ev): -5.3211 -5.3211 -5.2924 -5.2924 -5.2754 -5.2754 -5.2550 -5.2550 -4.8895 -4.8895 -4.8462 -4.8462 -4.8048 -4.8048 -4.7646 -4.7646 -4.7093 -4.7093 -4.6637 -4.6637 1.6235 1.6235 5.5567 5.5567 8.1780 8.1780 12.5372 12.5372 13.2635 13.2635 16.2243 16.2243 16.9245 16.9245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5663 0.3404 ( 1244 PWs) bands (ev): -5.3333 -5.3333 -5.2935 -5.2935 -5.2664 -5.2664 -5.2516 -5.2516 -4.8793 -4.8793 -4.8487 -4.8487 -4.8000 -4.8000 -4.7711 -4.7711 -4.6947 -4.6947 -4.6675 -4.6675 2.3371 2.3371 6.2395 6.2395 8.7928 8.7928 10.2385 10.2385 13.2683 13.2683 14.0987 14.0987 16.0460 16.0460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5663 0.5106 ( 1241 PWs) bands (ev): -5.3342 -5.3342 -5.3026 -5.3026 -5.2719 -5.2719 -5.2580 -5.2580 -4.8612 -4.8612 -4.8466 -4.8466 -4.7937 -4.7937 -4.7686 -4.7686 -4.6833 -4.6833 -4.6688 -4.6688 3.5231 3.5231 6.8357 6.8357 8.0668 8.0668 10.1717 10.1717 11.4279 11.4279 13.2713 13.2713 15.4823 15.4823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5663-0.6807 ( 1246 PWs) bands (ev): -5.3228 -5.3228 -5.3170 -5.3170 -5.2774 -5.2774 -5.2644 -5.2644 -4.8486 -4.8486 -4.8467 -4.8467 -4.7859 -4.7859 -4.7725 -4.7725 -4.6748 -4.6748 -4.6712 -4.6712 5.1533 5.1533 5.1542 5.1542 9.3073 9.3073 9.3331 9.3331 11.6654 11.6654 11.7244 11.7244 16.6514 16.6514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.3908 0.0000 ( 1246 PWs) bands (ev): -5.3189 -5.3189 -5.3087 -5.3087 -5.2887 -5.2887 -5.2589 -5.2589 -4.8796 -4.8796 -4.8346 -4.8346 -4.8156 -4.8156 -4.7761 -4.7761 -4.7297 -4.7297 -4.6514 -4.6514 0.0129 0.0129 5.1785 5.1785 10.8797 10.8797 12.8836 12.8836 14.2191 14.2191 15.2780 15.2780 17.8134 17.8134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.3908 0.1702 ( 1240 PWs) bands (ev): -5.3230 -5.3230 -5.3010 -5.3010 -5.2835 -5.2835 -5.2570 -5.2570 -4.8769 -4.8769 -4.8483 -4.8483 -4.8092 -4.8092 -4.7716 -4.7716 -4.7257 -4.7257 -4.6603 -4.6603 0.2529 0.2529 5.4117 5.4117 11.0549 11.0549 11.6092 11.6092 13.7060 13.7060 15.4651 15.4651 17.0497 17.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.3908 0.3404 ( 1242 PWs) bands (ev): -5.3309 -5.3309 -5.2963 -5.2963 -5.2691 -5.2691 -5.2536 -5.2536 -4.8780 -4.8780 -4.8531 -4.8531 -4.8033 -4.8033 -4.7640 -4.7640 -4.7207 -4.7207 -4.6743 -4.6743 0.9740 0.9740 6.0507 6.0507 8.8406 8.8406 11.8411 11.8411 13.8551 13.8551 14.3091 14.3091 16.1447 16.1447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3908 0.5106 ( 1241 PWs) bands (ev): -5.3311 -5.3311 -5.3032 -5.3032 -5.2639 -5.2639 -5.2545 -5.2545 -4.8741 -4.8741 -4.8437 -4.8437 -4.7986 -4.7986 -4.7666 -4.7666 -4.7146 -4.7146 -4.6782 -4.6782 2.1744 2.1744 5.7877 5.7877 7.7647 7.7647 11.3551 11.3551 12.9678 12.9678 15.4055 15.4055 15.9097 15.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3908-0.6807 ( 1236 PWs) bands (ev): -5.3234 -5.3234 -5.3137 -5.3137 -5.2630 -5.2630 -5.2592 -5.2592 -4.8663 -4.8663 -4.8422 -4.8422 -4.7942 -4.7942 -4.7713 -4.7713 -4.7108 -4.7108 -4.6781 -4.6781 3.8324 3.8324 3.8330 3.8330 9.2517 9.2517 9.2580 9.2580 14.4231 14.4231 14.4754 14.4754 16.9589 16.9589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.2152 0.0000 ( 1248 PWs) bands (ev): -5.3332 -5.3332 -5.3266 -5.3266 -5.3088 -5.3088 -5.2669 -5.2669 -4.8666 -4.8666 -4.8343 -4.8343 -4.8191 -4.8191 -4.7881 -4.7881 -4.7224 -4.7224 -4.6277 -4.6277 -0.8621 -0.8621 5.3805 5.3805 11.3784 11.3784 13.3301 13.3301 14.3509 14.3509 16.9463 16.9463 17.5603 17.5603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.2152 0.1702 ( 1245 PWs) bands (ev): -5.3344 -5.3344 -5.3190 -5.3190 -5.3013 -5.3013 -5.2648 -5.2648 -4.8654 -4.8654 -4.8530 -4.8530 -4.8177 -4.8177 -4.7722 -4.7722 -4.7171 -4.7171 -4.6429 -4.6429 -0.6222 -0.6222 5.6091 5.6091 10.5208 10.5208 12.3821 12.3821 14.5800 14.5800 16.9487 16.9487 17.9934 17.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.2152 0.3404 ( 1244 PWs) bands (ev): -5.3398 -5.3398 -5.3095 -5.3095 -5.2818 -5.2818 -5.2581 -5.2581 -4.8815 -4.8815 -4.8539 -4.8539 -4.8146 -4.8146 -4.7492 -4.7492 -4.7167 -4.7167 -4.6689 -4.6689 0.1001 0.1001 6.1580 6.1580 8.0781 8.0781 12.8132 12.8132 14.1649 14.1649 15.2583 15.2583 18.3878 18.3878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2152 0.5106 ( 1242 PWs) bands (ev): -5.3381 -5.3381 -5.3109 -5.3109 -5.2711 -5.2711 -5.2538 -5.2538 -4.8827 -4.8827 -4.8505 -4.8505 -4.8040 -4.8040 -4.7589 -4.7589 -4.7133 -4.7133 -4.6772 -4.6772 1.3057 1.3057 5.0281 5.0281 7.8850 7.8850 11.5863 11.5863 13.9456 13.9456 16.2701 16.2701 17.6989 17.6989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2152-0.6807 ( 1236 PWs) bands (ev): -5.3320 -5.3320 -5.3162 -5.3162 -5.2656 -5.2656 -5.2588 -5.2588 -4.8745 -4.8745 -4.8516 -4.8516 -4.7905 -4.7905 -4.7804 -4.7804 -4.7041 -4.7041 -4.6805 -4.6805 2.9774 2.9774 2.9776 2.9776 9.4736 9.4736 9.4750 9.4750 15.4867 15.4867 15.4948 15.4948 17.8441 17.8450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.0396 0.0000 ( 1252 PWs) bands (ev): -5.3413 -5.3413 -5.3394 -5.3394 -5.3170 -5.3170 -5.2778 -5.2778 -4.8599 -4.8599 -4.8393 -4.8393 -4.8173 -4.8173 -4.7865 -4.7865 -4.7184 -4.7184 -4.6116 -4.6116 -1.2279 -1.2279 6.0410 6.0410 10.1072 10.1072 12.9403 12.9403 16.6103 16.6103 17.1548 17.1548 19.4497 19.4497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0396 0.1702 ( 1253 PWs) bands (ev): -5.3449 -5.3449 -5.3270 -5.3270 -5.3111 -5.3111 -5.2734 -5.2734 -4.8662 -4.8662 -4.8488 -4.8488 -4.8209 -4.8209 -4.7691 -4.7691 -4.7106 -4.7106 -4.6297 -4.6297 -0.9892 -0.9892 6.2599 6.2599 9.7692 9.7692 11.4686 11.4686 17.3779 17.3779 17.7267 17.7267 19.0993 19.0993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0396 0.3404 ( 1242 PWs) bands (ev): -5.3494 -5.3494 -5.3167 -5.3167 -5.2898 -5.2898 -5.2611 -5.2611 -4.8854 -4.8854 -4.8516 -4.8516 -4.8177 -4.8177 -4.7457 -4.7457 -4.7041 -4.7041 -4.6640 -4.6640 -0.2686 -0.2686 6.5553 6.5553 7.9375 7.9375 11.5499 11.5499 14.8386 14.8386 18.0487 18.0487 18.6141 18.6141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0396 0.5106 ( 1237 PWs) bands (ev): -5.3447 -5.3447 -5.3204 -5.3204 -5.2738 -5.2738 -5.2528 -5.2528 -4.8834 -4.8834 -4.8533 -4.8533 -4.8074 -4.8074 -4.7578 -4.7578 -4.7011 -4.7011 -4.6758 -4.6758 0.9368 0.9368 4.6982 4.6982 8.5114 8.5114 12.1834 12.1834 12.7292 12.7292 16.2643 16.2643 19.0687 19.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0396-0.6807 ( 1232 PWs) bands (ev): -5.3319 -5.3319 -5.3319 -5.3319 -5.2615 -5.2615 -5.2615 -5.2615 -4.8639 -4.8639 -4.8639 -4.8639 -4.7892 -4.7892 -4.7892 -4.7892 -4.6859 -4.6859 -4.6859 -4.6859 2.6127 2.6127 2.6127 2.6127 10.1418 10.1418 10.1418 10.1418 14.2368 14.2368 14.2368 14.2368 20.1482 20.1482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2719-0.0000 ( 1247 PWs) bands (ev): -5.3343 -5.3343 -5.3174 -5.3174 -5.2838 -5.2838 -5.2548 -5.2548 -4.8759 -4.8759 -4.8358 -4.8358 -4.8180 -4.8180 -4.7842 -4.7842 -4.7343 -4.7343 -4.6284 -4.6284 -0.3266 -0.3266 6.8404 6.8404 10.7757 10.7757 11.5284 11.5284 13.8362 13.8362 13.9918 13.9918 17.3845 17.3845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2719 0.1702 ( 1249 PWs) bands (ev): -5.3357 -5.3357 -5.3053 -5.3053 -5.2822 -5.2822 -5.2564 -5.2564 -4.8803 -4.8803 -4.8492 -4.8492 -4.8094 -4.8094 -4.7749 -4.7749 -4.7233 -4.7233 -4.6432 -4.6432 -0.0883 -0.0883 7.0563 7.0563 10.5236 10.5236 11.7277 11.7277 12.2738 12.2738 14.2057 14.2057 18.5312 18.5312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2719 0.3404 ( 1240 PWs) bands (ev): -5.3395 -5.3395 -5.2907 -5.2907 -5.2740 -5.2740 -5.2589 -5.2589 -4.8903 -4.8903 -4.8454 -4.8454 -4.8066 -4.8066 -4.7586 -4.7586 -4.7106 -4.7106 -4.6673 -4.6673 0.6293 0.6293 7.3664 7.3664 8.7748 8.7748 12.1715 12.1715 12.4883 12.4883 14.6100 14.6100 15.8176 15.8176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2719 0.5106 ( 1240 PWs) bands (ev): -5.3385 -5.3385 -5.2998 -5.2998 -5.2674 -5.2674 -5.2575 -5.2575 -4.8828 -4.8828 -4.8325 -4.8325 -4.8055 -4.8055 -4.7532 -4.7532 -4.7245 -4.7245 -4.6626 -4.6626 1.8280 1.8280 5.5665 5.5665 9.2960 9.2960 12.9742 12.9742 13.2410 13.2410 13.5627 13.5627 15.4840 15.4840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2719-0.6807 ( 1242 PWs) bands (ev): -5.3338 -5.3338 -5.3089 -5.3089 -5.2654 -5.2654 -5.2601 -5.2601 -4.8753 -4.8753 -4.8235 -4.8235 -4.8020 -4.8020 -4.7637 -4.7637 -4.7272 -4.7272 -4.6571 -4.6571 3.4942 3.4942 3.4945 3.4945 10.9042 10.9042 10.9129 10.9129 14.5696 14.5696 14.6477 14.6477 15.0829 15.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4474-0.0000 ( 1252 PWs) bands (ev): -5.3326 -5.3326 -5.3067 -5.3067 -5.2726 -5.2726 -5.2529 -5.2529 -4.8968 -4.8968 -4.8370 -4.8370 -4.7997 -4.7997 -4.7716 -4.7716 -4.7311 -4.7311 -4.6331 -4.6331 0.7128 0.7128 8.0611 8.0611 9.1750 9.1750 10.1945 10.1945 11.8685 11.8685 14.7983 14.7983 18.2445 18.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4474 0.1702 ( 1252 PWs) bands (ev): -5.3329 -5.3329 -5.2974 -5.2974 -5.2706 -5.2706 -5.2606 -5.2606 -4.8995 -4.8995 -4.8430 -4.8430 -4.7918 -4.7918 -4.7694 -4.7694 -4.7136 -4.7136 -4.6468 -4.6468 0.9488 0.9488 8.2985 8.2985 9.4159 9.4159 10.2173 10.2173 11.8815 11.8815 13.0968 13.0968 19.3801 19.3802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4474 0.3404 ( 1249 PWs) bands (ev): -5.3374 -5.3374 -5.2918 -5.2918 -5.2752 -5.2752 -5.2602 -5.2602 -4.8906 -4.8906 -4.8484 -4.8484 -4.7835 -4.7835 -4.7614 -4.7614 -4.6992 -4.6992 -4.6571 -4.6571 1.6592 1.6592 8.6706 8.6706 9.3474 9.3474 10.1512 10.1512 11.6050 11.6050 12.8937 12.8937 16.6904 16.6904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4474 0.5106 ( 1246 PWs) bands (ev): -5.3431 -5.3431 -5.3130 -5.3130 -5.2726 -5.2726 -5.2540 -5.2540 -4.8692 -4.8692 -4.8435 -4.8435 -4.7844 -4.7844 -4.7484 -4.7484 -4.7216 -4.7216 -4.6338 -4.6338 2.8470 2.8470 6.5780 6.5780 10.3095 10.3095 11.3080 11.3080 12.3554 12.3554 13.3984 13.3984 14.3893 14.3893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4474-0.6807 ( 1250 PWs) bands (ev): -5.3448 -5.3448 -5.3249 -5.3249 -5.2655 -5.2655 -5.2591 -5.2591 -4.8716 -4.8716 -4.8085 -4.8085 -4.8017 -4.8017 -4.7460 -4.7460 -4.7294 -4.7294 -4.6234 -4.6234 4.5023 4.5023 4.5027 4.5027 11.8913 11.8913 11.9144 11.9144 12.6502 12.6502 12.6622 12.6622 14.1673 14.1726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.6230-0.0000 ( 1236 PWs) bands (ev): -5.3276 -5.3276 -5.2989 -5.2989 -5.2804 -5.2804 -5.2526 -5.2526 -4.9111 -4.9111 -4.8308 -4.8308 -4.7906 -4.7906 -4.7804 -4.7804 -4.6999 -4.6999 -4.6368 -4.6368 2.2056 2.2056 6.4397 6.4397 7.1370 7.1370 11.6974 11.6974 12.1144 12.1144 16.0350 16.0350 19.5506 19.5506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.6230 0.1702 ( 1241 PWs) bands (ev): -5.3271 -5.3271 -5.2925 -5.2925 -5.2790 -5.2790 -5.2624 -5.2624 -4.9107 -4.9107 -4.8374 -4.8374 -4.7982 -4.7982 -4.7541 -4.7541 -4.6910 -4.6910 -4.6486 -4.6486 2.4376 2.4376 6.6703 6.6703 7.3902 7.3902 11.6415 11.6415 12.3113 12.3113 14.2508 14.2508 18.0774 18.0774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.6230 0.3404 ( 1242 PWs) bands (ev): -5.3310 -5.3310 -5.3020 -5.3020 -5.2812 -5.2812 -5.2613 -5.2613 -4.8955 -4.8955 -4.8459 -4.8459 -4.7928 -4.7928 -4.7367 -4.7367 -4.6895 -4.6895 -4.6444 -4.6444 3.1369 3.1369 7.3574 7.3574 8.1314 8.1314 10.3346 10.3346 12.7774 12.7774 13.1842 13.1842 15.4504 15.4504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.6230 0.5106 ( 1256 PWs) bands (ev): -5.3442 -5.3442 -5.3258 -5.3258 -5.2789 -5.2789 -5.2546 -5.2546 -4.8768 -4.8768 -4.8405 -4.8405 -4.7887 -4.7887 -4.7312 -4.7312 -4.7034 -4.7034 -4.6144 -4.6144 4.3090 4.3090 8.0206 8.0206 8.4774 8.4774 9.2781 9.2781 12.1947 12.1947 12.8451 12.8451 14.6742 14.6743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.6230-0.6807 ( 1258 PWs) bands (ev): -5.3523 -5.3523 -5.3361 -5.3361 -5.2695 -5.2695 -5.2604 -5.2604 -4.8807 -4.8807 -4.8148 -4.8148 -4.7950 -4.7950 -4.7360 -4.7360 -4.7020 -4.7020 -4.6021 -4.6021 5.9480 5.9480 5.9512 5.9512 9.8028 9.8028 9.8239 9.8239 11.3912 11.3912 11.4528 11.4528 15.4071 15.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.7986-0.0000 ( 1247 PWs) bands (ev): -5.3197 -5.3197 -5.2991 -5.2991 -5.2806 -5.2806 -5.2509 -5.2509 -4.9087 -4.9087 -4.8249 -4.8249 -4.8041 -4.8041 -4.7761 -4.7761 -4.7022 -4.7022 -4.6402 -4.6402 3.5564 3.5564 4.4256 4.4256 6.0442 6.0442 12.8103 12.8103 14.6828 14.6828 16.9813 16.9813 18.6193 18.6194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.7986 0.1702 ( 1239 PWs) bands (ev): -5.3209 -5.3209 -5.2914 -5.2914 -5.2816 -5.2816 -5.2567 -5.2567 -4.9054 -4.9054 -4.8382 -4.8382 -4.8026 -4.8026 -4.7561 -4.7561 -4.6982 -4.6982 -4.6477 -4.6477 3.7828 3.7828 4.6629 4.6629 6.2952 6.2952 12.8983 12.8983 14.5483 14.5483 15.0874 15.0874 16.5760 16.5760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.7986 0.3404 ( 1241 PWs) bands (ev): -5.3269 -5.3269 -5.2982 -5.2982 -5.2814 -5.2814 -5.2570 -5.2570 -4.8914 -4.8914 -4.8465 -4.8465 -4.7968 -4.7968 -4.7437 -4.7437 -4.6923 -4.6923 -4.6466 -4.6466 4.4671 4.4671 5.3703 5.3703 7.0240 7.0240 11.8572 11.8572 12.8876 12.8876 13.4098 13.4098 15.4055 15.4055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.7986 0.5106 ( 1241 PWs) bands (ev): -5.3395 -5.3395 -5.3183 -5.3183 -5.2792 -5.2792 -5.2545 -5.2545 -4.8813 -4.8813 -4.8373 -4.8373 -4.7903 -4.7903 -4.7380 -4.7380 -4.6983 -4.6983 -4.6243 -4.6243 5.6177 5.6177 6.5251 6.5251 8.0804 8.0804 9.4736 9.4736 10.6130 10.6130 12.0201 12.0201 15.6162 15.6162 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 1.0000 1.0000 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 = 0.2222 0.7986-0.6807 ( 1244 PWs) bands (ev): -5.3456 -5.3456 -5.3292 -5.3292 -5.2662 -5.2662 -5.2658 -5.2658 -4.8828 -4.8828 -4.8269 -4.8269 -4.7841 -4.7841 -4.7395 -4.7395 -4.6982 -4.6982 -4.6138 -4.6138 7.1868 7.1868 7.1888 7.1888 8.0980 8.0980 8.1374 8.1374 10.2407 10.2407 10.3092 10.3092 16.8478 16.8478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.9741-0.0000 ( 1243 PWs) bands (ev): -5.3086 -5.3086 -5.2946 -5.2946 -5.2805 -5.2805 -5.2549 -5.2549 -4.8929 -4.8929 -4.8439 -4.8439 -4.7981 -4.7981 -4.7647 -4.7647 -4.7225 -4.7225 -4.6646 -4.6646 2.0504 2.0504 4.0653 4.0653 7.5319 7.5319 14.2003 14.2003 16.1708 16.1708 16.8767 16.8767 18.1121 18.1121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.9741 0.1702 ( 1244 PWs) bands (ev): -5.3132 -5.3132 -5.2875 -5.2875 -5.2795 -5.2795 -5.2540 -5.2540 -4.8883 -4.8883 -4.8503 -4.8503 -4.7967 -4.7967 -4.7649 -4.7649 -4.7140 -4.7140 -4.6720 -4.6720 2.2892 2.2892 4.3030 4.3030 7.7715 7.7715 13.5825 13.5825 14.4816 14.4816 15.7608 15.7608 17.4162 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.9741 0.3404 ( 1236 PWs) bands (ev): -5.3224 -5.3224 -5.2921 -5.2921 -5.2726 -5.2726 -5.2489 -5.2489 -4.8771 -4.8771 -4.8526 -4.8526 -4.7957 -4.7957 -4.7651 -4.7651 -4.7014 -4.7014 -4.6787 -4.6787 3.0037 3.0037 5.0064 5.0064 8.4602 8.4602 10.8175 10.8175 12.7232 12.7232 14.6734 14.6734 16.5827 16.5827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.9741 0.5106 ( 1237 PWs) bands (ev): -5.3307 -5.3307 -5.3051 -5.3051 -5.2720 -5.2720 -5.2478 -5.2478 -4.8722 -4.8722 -4.8383 -4.8383 -4.7933 -4.7933 -4.7621 -4.7621 -4.7067 -4.7067 -4.6633 -4.6633 4.1835 4.1835 6.0857 6.0857 8.2141 8.2141 9.7343 9.7343 10.2673 10.2673 13.2450 13.2450 16.8808 16.8808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.9741-0.6807 ( 1238 PWs) bands (ev): -5.3321 -5.3321 -5.3151 -5.3151 -5.2674 -5.2674 -5.2540 -5.2540 -4.8704 -4.8704 -4.8326 -4.8326 -4.7837 -4.7837 -4.7674 -4.7674 -4.7067 -4.7067 -4.6554 -4.6554 5.7485 5.7485 5.7508 5.7508 8.1336 8.1336 8.1509 8.1509 11.3406 11.3406 11.3908 11.3908 18.2200 18.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.4304 0.0000 ( 1248 PWs) bands (ev): -5.3096 -5.3096 -5.3013 -5.3013 -5.2837 -5.2837 -5.2611 -5.2611 -4.8762 -4.8762 -4.8476 -4.8476 -4.7971 -4.7971 -4.7790 -4.7790 -4.7280 -4.7280 -4.6740 -4.6740 0.5767 0.5767 3.7185 3.7185 10.4264 10.4264 14.8001 14.8001 14.9908 14.9908 16.6882 16.6882 18.0502 18.0502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.4304 0.1702 ( 1241 PWs) bands (ev): -5.3095 -5.3095 -5.3011 -5.3011 -5.2777 -5.2777 -5.2576 -5.2576 -4.8739 -4.8739 -4.8504 -4.8504 -4.8013 -4.8013 -4.7727 -4.7727 -4.7305 -4.7305 -4.6790 -4.6790 0.8188 0.8188 3.9595 3.9595 10.6529 10.6529 12.2799 12.2799 15.3341 15.3341 15.8097 15.8097 17.2876 17.2876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.4304 0.3404 ( 1241 PWs) bands (ev): -5.3181 -5.3181 -5.3001 -5.3001 -5.2666 -5.2666 -5.2496 -5.2496 -4.8713 -4.8713 -4.8512 -4.8512 -4.8022 -4.8022 -4.7693 -4.7693 -4.7282 -4.7282 -4.6880 -4.6880 1.5437 1.5437 4.6631 4.6631 9.3597 9.3597 11.3999 11.3999 12.4829 12.4829 16.4604 16.4604 17.3120 17.3120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4304 0.5106 ( 1239 PWs) bands (ev): -5.3240 -5.3240 -5.3062 -5.3062 -5.2633 -5.2633 -5.2463 -5.2463 -4.8682 -4.8682 -4.8460 -4.8460 -4.7965 -4.7965 -4.7765 -4.7765 -4.7143 -4.7143 -4.6922 -4.6922 2.7435 2.7435 5.5778 5.5778 7.0887 7.0887 9.9132 9.9132 12.5567 12.5567 15.9338 15.9338 17.6074 17.6074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4304-0.6807 ( 1240 PWs) bands (ev): -5.3218 -5.3218 -5.3146 -5.3146 -5.2621 -5.2621 -5.2486 -5.2486 -4.8584 -4.8584 -4.8520 -4.8520 -4.7873 -4.7873 -4.7850 -4.7850 -4.7050 -4.7050 -4.6937 -4.6937 4.3726 4.3726 4.3739 4.3739 7.8266 7.8266 7.8307 7.8307 14.0981 14.0981 14.1392 14.1392 19.0437 19.0437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.2548 0.0000 ( 1240 PWs) bands (ev): -5.3378 -5.3378 -5.3070 -5.3070 -5.2989 -5.2989 -5.2644 -5.2644 -4.8698 -4.8698 -4.8289 -4.8289 -4.8163 -4.8163 -4.7873 -4.7873 -4.7255 -4.7255 -4.6507 -4.6507 -0.4102 -0.4102 3.7919 3.7919 13.5474 13.5474 13.7972 13.7972 13.8860 13.8860 17.5366 17.5366 18.2162 18.2162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.2548 0.1702 ( 1245 PWs) bands (ev): -5.3319 -5.3319 -5.3109 -5.3109 -5.2909 -5.2909 -5.2613 -5.2613 -4.8664 -4.8664 -4.8436 -4.8436 -4.8147 -4.8147 -4.7761 -4.7761 -4.7286 -4.7286 -4.6595 -4.6595 -0.1676 -0.1676 4.0331 4.0331 11.2593 11.2593 14.0268 14.0268 14.4687 14.4687 15.5715 15.5715 19.1523 19.1523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.2548 0.3404 ( 1243 PWs) bands (ev): -5.3262 -5.3262 -5.3161 -5.3161 -5.2762 -5.2762 -5.2539 -5.2539 -4.8671 -4.8671 -4.8548 -4.8548 -4.8127 -4.8127 -4.7586 -4.7586 -4.7367 -4.7367 -4.6736 -4.6736 0.5602 0.5602 4.7245 4.7245 8.4248 8.4248 12.5875 12.5875 14.7278 14.7278 15.2086 15.2086 19.5296 19.5296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2548 0.5106 ( 1238 PWs) bands (ev): -5.3282 -5.3282 -5.3158 -5.3158 -5.2678 -5.2678 -5.2526 -5.2526 -4.8726 -4.8726 -4.8524 -4.8524 -4.8018 -4.8018 -4.7720 -4.7720 -4.7189 -4.7189 -4.6839 -4.6839 1.7688 1.7688 5.1989 5.1989 6.5922 6.5922 10.0134 10.0134 15.8529 15.8529 16.3130 16.3130 19.0326 19.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1447 0.1447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2548-0.6807 ( 1234 PWs) bands (ev): -5.3250 -5.3250 -5.3203 -5.3203 -5.2611 -5.2611 -5.2595 -5.2595 -4.8671 -4.8671 -4.8583 -4.8583 -4.7888 -4.7888 -4.7852 -4.7852 -4.7009 -4.7009 -4.6953 -4.6953 3.4289 3.4289 3.4294 3.4294 7.8972 7.8972 7.8982 7.8982 17.1705 17.1705 17.2586 17.2586 18.0430 18.0430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.0793-0.0000 ( 1248 PWs) bands (ev): -5.3477 -5.3477 -5.3188 -5.3188 -5.3117 -5.3117 -5.2710 -5.2710 -4.8661 -4.8661 -4.8329 -4.8329 -4.8125 -4.8125 -4.7876 -4.7876 -4.7201 -4.7201 -4.6329 -4.6329 -0.8899 -0.8899 4.3462 4.3462 12.3064 12.3064 13.3304 13.3304 16.4686 16.4686 17.0214 17.0214 18.7793 18.7793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.0793 0.1702 ( 1249 PWs) bands (ev): -5.3424 -5.3424 -5.3216 -5.3216 -5.3020 -5.3020 -5.2673 -5.2673 -4.8647 -4.8647 -4.8442 -4.8442 -4.8174 -4.8174 -4.7741 -4.7741 -4.7180 -4.7180 -4.6457 -4.6457 -0.6485 -0.6485 4.5839 4.5839 10.6961 10.6961 13.1746 13.1746 16.1253 16.1253 16.7130 16.7130 19.4386 19.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.0793 0.3404 ( 1251 PWs) bands (ev): -5.3390 -5.3390 -5.3223 -5.3223 -5.2843 -5.2843 -5.2570 -5.2570 -4.8705 -4.8705 -4.8543 -4.8543 -4.8165 -4.8165 -4.7559 -4.7559 -4.7218 -4.7218 -4.6656 -4.6656 0.0775 0.0775 5.2362 5.2362 7.9759 7.9759 13.1052 13.1052 13.8720 13.8720 17.4155 17.4155 20.0728 20.0729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0793 0.5106 ( 1238 PWs) bands (ev): -5.3373 -5.3373 -5.3223 -5.3223 -5.2730 -5.2730 -5.2531 -5.2531 -4.8727 -4.8727 -4.8566 -4.8566 -4.8037 -4.8037 -4.7701 -4.7701 -4.7105 -4.7105 -4.6767 -4.6767 1.2868 1.2868 4.9421 4.9421 6.9261 6.9261 10.5708 10.5708 14.9520 14.9520 18.4161 18.4161 18.5548 18.5548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0793-0.6807 ( 1242 PWs) bands (ev): -5.3293 -5.3293 -5.3293 -5.3293 -5.2626 -5.2626 -5.2626 -5.2626 -4.8634 -4.8634 -4.8634 -4.8634 -4.7893 -4.7893 -4.7893 -4.7893 -4.6912 -4.6912 -4.6912 -4.6912 2.9581 2.9581 2.9581 2.9581 8.4480 8.4480 8.4480 8.4480 16.5126 16.5126 16.5126 16.5126 19.8985 19.8985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0963-0.0000 ( 1248 PWs) bands (ev): -5.3332 -5.3332 -5.3266 -5.3266 -5.3088 -5.3088 -5.2669 -5.2669 -4.8666 -4.8666 -4.8343 -4.8343 -4.8191 -4.8191 -4.7881 -4.7881 -4.7224 -4.7224 -4.6277 -4.6277 -0.8621 -0.8621 5.3805 5.3805 11.3784 11.3784 13.3301 13.3301 14.3509 14.3509 16.9463 16.9463 17.5603 17.5603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0963 0.1702 ( 1245 PWs) bands (ev): -5.3344 -5.3344 -5.3190 -5.3190 -5.3013 -5.3013 -5.2648 -5.2648 -4.8654 -4.8654 -4.8530 -4.8530 -4.8177 -4.8177 -4.7722 -4.7722 -4.7171 -4.7171 -4.6429 -4.6429 -0.6222 -0.6222 5.6091 5.6091 10.5208 10.5208 12.3821 12.3821 14.5800 14.5800 16.9487 16.9487 17.9934 17.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0963 0.3404 ( 1244 PWs) bands (ev): -5.3398 -5.3398 -5.3095 -5.3095 -5.2818 -5.2818 -5.2581 -5.2581 -4.8815 -4.8815 -4.8539 -4.8539 -4.8146 -4.8146 -4.7492 -4.7492 -4.7167 -4.7167 -4.6689 -4.6689 0.1001 0.1001 6.1580 6.1580 8.0781 8.0781 12.8132 12.8132 14.1649 14.1649 15.2583 15.2583 18.3878 18.3878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0963 0.5106 ( 1242 PWs) bands (ev): -5.3381 -5.3381 -5.3109 -5.3109 -5.2711 -5.2711 -5.2538 -5.2538 -4.8827 -4.8827 -4.8505 -4.8505 -4.8040 -4.8040 -4.7589 -4.7589 -4.7133 -4.7133 -4.6772 -4.6772 1.3057 1.3057 5.0281 5.0281 7.8850 7.8850 11.5863 11.5863 13.9456 13.9456 16.2701 16.2701 17.6989 17.6989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0963-0.6807 ( 1236 PWs) bands (ev): -5.3320 -5.3320 -5.3162 -5.3162 -5.2656 -5.2656 -5.2588 -5.2588 -4.8745 -4.8745 -4.8516 -4.8516 -4.7905 -4.7905 -4.7804 -4.7804 -4.7041 -4.7041 -4.6805 -4.6805 2.9774 2.9774 2.9776 2.9776 9.4736 9.4736 9.4750 9.4750 15.4867 15.4867 15.4948 15.4948 17.8430 17.8451 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.4078-0.0000 ( 1246 PWs) bands (ev): -5.3230 -5.3230 -5.3044 -5.3044 -5.2715 -5.2715 -5.2605 -5.2605 -4.8951 -4.8951 -4.8343 -4.8343 -4.8167 -4.8167 -4.7451 -4.7451 -4.7349 -4.7349 -4.6458 -4.6458 0.9376 0.9376 6.6945 6.6945 8.6452 8.6452 11.0553 11.0553 13.6471 13.6471 15.0352 15.0352 18.5144 18.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4078 0.1702 ( 1246 PWs) bands (ev): -5.3285 -5.3285 -5.2964 -5.2964 -5.2714 -5.2714 -5.2585 -5.2585 -4.8942 -4.8942 -4.8430 -4.8430 -4.8045 -4.8045 -4.7628 -4.7628 -4.7118 -4.7118 -4.6530 -4.6530 1.1743 1.1743 6.9275 6.9275 8.8610 8.8610 11.1820 11.1820 12.5936 12.5936 14.3470 14.3470 18.1820 18.1820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4078 0.3404 ( 1246 PWs) bands (ev): -5.3380 -5.3380 -5.2930 -5.2930 -5.2684 -5.2684 -5.2570 -5.2570 -4.8853 -4.8853 -4.8476 -4.8476 -4.7922 -4.7922 -4.7688 -4.7688 -4.6970 -4.6970 -4.6581 -4.6581 1.8860 1.8860 7.5561 7.5561 9.1463 9.1463 10.1172 10.1172 12.0511 12.0511 14.6179 14.6179 15.3856 15.3856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4078 0.5106 ( 1245 PWs) bands (ev): -5.3397 -5.3397 -5.3056 -5.3056 -5.2731 -5.2731 -5.2587 -5.2587 -4.8660 -4.8660 -4.8404 -4.8404 -4.7946 -4.7946 -4.7600 -4.7600 -4.7007 -4.7007 -4.6469 -4.6469 3.0737 3.0737 6.7439 6.7439 9.0631 9.0631 10.8417 10.8417 12.6760 12.6760 12.8858 12.8858 14.6657 14.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4078-0.6807 ( 1252 PWs) bands (ev): -5.3323 -5.3323 -5.3205 -5.3205 -5.2726 -5.2726 -5.2657 -5.2657 -4.8614 -4.8614 -4.8233 -4.8233 -4.8006 -4.8006 -4.7581 -4.7581 -4.7024 -4.7024 -4.6408 -4.6408 4.7230 4.7230 4.7231 4.7231 10.6367 10.6367 10.6747 10.6747 12.1705 12.1705 12.2404 12.2404 15.2347 15.2347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5834-0.0000 ( 1242 PWs) bands (ev): -5.3236 -5.3236 -5.2997 -5.2997 -5.2794 -5.2794 -5.2569 -5.2569 -4.9080 -4.9080 -4.8351 -4.8351 -4.8076 -4.8076 -4.7540 -4.7540 -4.7043 -4.7043 -4.6404 -4.6404 2.3096 2.3096 5.8237 5.8237 7.8856 7.8856 10.1846 10.1846 13.8587 13.8587 16.1172 16.1172 19.6530 19.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5834 0.1702 ( 1239 PWs) bands (ev): -5.3281 -5.3281 -5.2932 -5.2932 -5.2780 -5.2780 -5.2602 -5.2602 -4.9072 -4.9072 -4.8379 -4.8379 -4.8054 -4.8054 -4.7523 -4.7523 -4.6912 -4.6912 -4.6472 -4.6472 2.5414 2.5414 6.0638 6.0638 8.1319 8.1319 10.3274 10.3274 13.4553 13.4553 14.6993 14.6993 17.6765 17.6765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5834 0.3404 ( 1248 PWs) bands (ev): -5.3380 -5.3380 -5.2964 -5.2964 -5.2798 -5.2798 -5.2587 -5.2587 -4.8939 -4.8939 -4.8416 -4.8416 -4.8006 -4.8006 -4.7474 -4.7474 -4.6809 -4.6809 -4.6431 -4.6431 3.2397 3.2397 6.7779 6.7779 8.8469 8.8469 10.1468 10.1468 11.7743 11.7743 13.9372 13.9372 15.7982 15.7982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5834 0.5106 ( 1250 PWs) bands (ev): -5.3456 -5.3456 -5.3159 -5.3159 -5.2836 -5.2836 -5.2583 -5.2583 -4.8740 -4.8740 -4.8375 -4.8375 -4.7945 -4.7945 -4.7428 -4.7428 -4.6860 -4.6860 -4.6204 -4.6204 4.4098 4.4098 7.9450 7.9450 8.0983 8.0983 9.8891 9.8891 11.8662 11.8662 12.2143 12.2143 14.7693 14.7693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5834-0.6807 ( 1258 PWs) bands (ev): -5.3449 -5.3449 -5.3316 -5.3316 -5.2754 -5.2754 -5.2687 -5.2687 -4.8726 -4.8726 -4.8229 -4.8229 -4.7911 -4.7911 -4.7463 -4.7463 -4.6852 -4.6852 -4.6107 -4.6107 6.0444 6.0444 6.0472 6.0472 9.4720 9.4720 9.4763 9.4763 11.7464 11.7464 11.7807 11.7807 14.5589 14.5589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.7589-0.0000 ( 1247 PWs) bands (ev): -5.3197 -5.3197 -5.2991 -5.2991 -5.2806 -5.2806 -5.2509 -5.2509 -4.9087 -4.9087 -4.8249 -4.8249 -4.8041 -4.8041 -4.7761 -4.7761 -4.7022 -4.7022 -4.6402 -4.6402 3.5564 3.5564 4.4256 4.4256 6.0442 6.0442 12.8103 12.8103 14.6828 14.6828 16.9813 16.9813 18.6193 18.6193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7589 0.1702 ( 1239 PWs) bands (ev): -5.3209 -5.3209 -5.2914 -5.2914 -5.2816 -5.2816 -5.2567 -5.2567 -4.9054 -4.9054 -4.8382 -4.8382 -4.8026 -4.8026 -4.7561 -4.7561 -4.6982 -4.6982 -4.6477 -4.6477 3.7828 3.7828 4.6629 4.6629 6.2952 6.2952 12.8983 12.8983 14.5483 14.5483 15.0874 15.0874 16.5760 16.5760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7589 0.3404 ( 1241 PWs) bands (ev): -5.3269 -5.3269 -5.2982 -5.2982 -5.2814 -5.2814 -5.2570 -5.2570 -4.8914 -4.8914 -4.8465 -4.8465 -4.7968 -4.7968 -4.7437 -4.7437 -4.6923 -4.6923 -4.6466 -4.6466 4.4671 4.4671 5.3703 5.3703 7.0240 7.0240 11.8572 11.8572 12.8876 12.8876 13.4098 13.4098 15.4055 15.4055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7589 0.5106 ( 1241 PWs) bands (ev): -5.3395 -5.3395 -5.3183 -5.3183 -5.2792 -5.2792 -5.2545 -5.2545 -4.8813 -4.8813 -4.8373 -4.8373 -4.7903 -4.7903 -4.7380 -4.7380 -4.6983 -4.6983 -4.6243 -4.6243 5.6177 5.6177 6.5251 6.5251 8.0804 8.0804 9.4736 9.4736 10.6130 10.6130 12.0201 12.0201 15.6162 15.6162 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 1.0000 1.0000 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 = 0.3333 0.7589-0.6807 ( 1244 PWs) bands (ev): -5.3456 -5.3456 -5.3292 -5.3292 -5.2662 -5.2662 -5.2658 -5.2658 -4.8828 -4.8828 -4.8269 -4.8269 -4.7841 -4.7841 -4.7395 -4.7395 -4.6982 -4.6982 -4.6138 -4.6138 7.1868 7.1868 7.1888 7.1888 8.0980 8.0980 8.1374 8.1374 10.2407 10.2407 10.3092 10.3092 16.8478 16.8478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.9345-0.0000 ( 1250 PWs) bands (ev): -5.3095 -5.3095 -5.2958 -5.2958 -5.2762 -5.2762 -5.2525 -5.2525 -4.8962 -4.8962 -4.8297 -4.8297 -4.8081 -4.8081 -4.7671 -4.7671 -4.7269 -4.7269 -4.6626 -4.6626 2.7702 2.7702 3.1435 3.1435 7.3958 7.3958 15.8426 15.8426 15.9965 15.9965 17.0471 17.0471 17.0853 17.0853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9345 0.1702 ( 1242 PWs) bands (ev): -5.3087 -5.3087 -5.2890 -5.2890 -5.2779 -5.2779 -5.2546 -5.2546 -4.8890 -4.8890 -4.8504 -4.8504 -4.7958 -4.7958 -4.7588 -4.7588 -4.7215 -4.7215 -4.6739 -4.6739 3.0099 3.0099 3.3814 3.3814 7.6376 7.6376 14.3134 14.3134 14.7276 14.7276 15.9398 15.9398 16.7044 16.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9345 0.3404 ( 1238 PWs) bands (ev): -5.3142 -5.3142 -5.2926 -5.2926 -5.2770 -5.2770 -5.2493 -5.2493 -4.8762 -4.8762 -4.8563 -4.8563 -4.7888 -4.7888 -4.7592 -4.7592 -4.7126 -4.7126 -4.6809 -4.6809 3.7245 3.7245 4.0908 4.0908 8.3417 8.3417 11.5193 11.5193 11.8298 11.8298 15.1374 15.1374 17.3087 17.3087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9345 0.5106 ( 1242 PWs) bands (ev): -5.3290 -5.3290 -5.3092 -5.3092 -5.2683 -5.2683 -5.2445 -5.2445 -4.8786 -4.8786 -4.8324 -4.8324 -4.7932 -4.7932 -4.7498 -4.7498 -4.7295 -4.7295 -4.6586 -4.6586 4.8896 4.8896 5.2419 5.2419 8.7480 8.7480 9.2852 9.2852 9.7981 9.7981 13.1960 13.1960 18.3611 18.3611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9345-0.6807 ( 1234 PWs) bands (ev): -5.3365 -5.3365 -5.3171 -5.3171 -5.2597 -5.2597 -5.2485 -5.2485 -4.8795 -4.8795 -4.8261 -4.8261 -4.7877 -4.7877 -4.7507 -4.7507 -4.7316 -4.7316 -4.6485 -4.6485 6.1882 6.1882 6.1908 6.1908 7.4962 7.4962 7.5109 7.5109 11.2304 11.2304 11.2778 11.2778 19.3604 19.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 1.1100-0.0000 ( 1239 PWs) bands (ev): -5.3131 -5.3131 -5.2946 -5.2946 -5.2728 -5.2728 -5.2607 -5.2607 -4.8751 -4.8751 -4.8419 -4.8419 -4.8081 -4.8081 -4.7711 -4.7711 -4.7352 -4.7352 -4.6817 -4.6817 1.3349 1.3349 2.5088 2.5088 10.1949 10.1949 15.6468 15.6468 16.7056 16.7056 16.8357 16.8357 17.7848 17.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 1.1100 0.1702 ( 1244 PWs) bands (ev): -5.3078 -5.3078 -5.2959 -5.2959 -5.2707 -5.2707 -5.2586 -5.2586 -4.8713 -4.8713 -4.8507 -4.8507 -4.8011 -4.8011 -4.7705 -4.7705 -4.7357 -4.7357 -4.6901 -4.6901 1.5784 1.5784 2.7526 2.7526 10.4297 10.4297 13.0830 13.0830 14.2413 14.2413 17.7943 17.7943 18.6054 18.6054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 1.1100 0.3404 ( 1234 PWs) bands (ev): -5.3089 -5.3089 -5.2991 -5.2991 -5.2677 -5.2677 -5.2486 -5.2486 -4.8742 -4.8742 -4.8418 -4.8418 -4.7961 -4.7961 -4.7768 -4.7768 -4.7334 -4.7334 -4.6990 -4.6990 2.3048 2.3048 3.4749 3.4749 10.0956 10.0956 11.1442 11.1442 11.3424 11.3424 17.7221 17.7221 18.7354 18.7354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.1100 0.5106 ( 1234 PWs) bands (ev): -5.3219 -5.3219 -5.3060 -5.3060 -5.2619 -5.2619 -5.2411 -5.2411 -4.8735 -4.8735 -4.8304 -4.8304 -4.8006 -4.8006 -4.7811 -4.7811 -4.7298 -4.7298 -4.6903 -4.6903 3.4964 3.4964 4.6201 4.6201 7.5994 7.5994 8.7226 8.7226 12.3454 12.3454 15.8641 15.8641 19.6787 19.6788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 1.1100-0.6807 ( 1230 PWs) bands (ev): -5.3276 -5.3276 -5.3116 -5.3116 -5.2578 -5.2578 -5.2405 -5.2405 -4.8678 -4.8678 -4.8370 -4.8370 -4.7945 -4.7945 -4.7870 -4.7870 -4.7246 -4.7246 -4.6837 -4.6837 4.9968 4.9968 4.9994 4.9994 6.7582 6.7582 6.7601 6.7601 13.9179 13.9179 13.9552 13.9552 20.7886 20.7886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2945 0.0000 ( 1236 PWs) bands (ev): -5.3472 -5.3472 -5.2925 -5.2925 -5.2801 -5.2801 -5.2614 -5.2614 -4.8629 -4.8629 -4.8352 -4.8352 -4.8063 -4.8063 -4.7958 -4.7958 -4.7389 -4.7389 -4.6609 -4.6609 0.2599 0.2599 2.4327 2.4327 13.4457 13.4457 14.5742 14.5742 15.6462 15.6462 16.8659 16.8659 18.2915 18.2915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2945 0.1702 ( 1242 PWs) bands (ev): -5.3401 -5.3401 -5.2938 -5.2938 -5.2787 -5.2787 -5.2583 -5.2583 -4.8636 -4.8636 -4.8371 -4.8371 -4.8105 -4.8105 -4.7841 -4.7841 -4.7481 -4.7481 -4.6665 -4.6665 0.5050 0.5050 2.6788 2.6788 12.0197 12.0197 13.6916 13.6916 14.2271 14.2271 16.8803 16.8803 20.2736 20.2736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2945 0.3404 ( 1243 PWs) bands (ev): -5.3266 -5.3266 -5.3050 -5.3050 -5.2712 -5.2712 -5.2534 -5.2534 -4.8682 -4.8682 -4.8364 -4.8364 -4.8111 -4.8111 -4.7730 -4.7730 -4.7544 -4.7544 -4.6782 -4.6782 1.2376 1.2376 3.4040 3.4040 9.0838 9.0838 11.2506 11.2506 14.4044 14.4044 17.7214 17.7214 20.4274 20.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2945 0.5106 ( 1239 PWs) bands (ev): -5.3217 -5.3217 -5.3157 -5.3157 -5.2656 -5.2656 -5.2530 -5.2530 -4.8696 -4.8696 -4.8426 -4.8426 -4.8029 -4.8029 -4.7855 -4.7855 -4.7263 -4.7263 -4.6884 -4.6884 2.4452 2.4452 4.5054 4.5054 6.6087 6.6087 8.6650 8.6650 15.5616 15.5616 18.6009 18.6009 19.2216 19.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2945-0.6807 ( 1238 PWs) bands (ev): -5.3238 -5.3238 -5.3186 -5.3186 -5.2632 -5.2632 -5.2543 -5.2543 -4.8613 -4.8613 -4.8565 -4.8565 -4.7941 -4.7941 -4.7923 -4.7923 -4.7075 -4.7075 -4.6965 -4.6965 4.0560 4.0560 4.0569 4.0569 6.5926 6.5926 6.5929 6.5929 17.0888 17.0888 17.1352 17.1352 20.2371 20.2371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1189-0.0000 ( 1240 PWs) bands (ev): -5.3608 -5.3608 -5.2976 -5.2976 -5.2931 -5.2931 -5.2647 -5.2647 -4.8640 -4.8640 -4.8313 -4.8313 -4.8064 -4.8064 -4.7943 -4.7943 -4.7353 -4.7353 -4.6466 -4.6466 -0.3269 -0.3269 2.8641 2.8641 13.9474 13.9474 14.5030 14.5030 15.9884 15.9884 17.3324 17.3324 17.8162 17.8162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1189 0.1702 ( 1250 PWs) bands (ev): -5.3534 -5.3534 -5.3001 -5.3001 -5.2896 -5.2896 -5.2610 -5.2610 -4.8632 -4.8632 -4.8355 -4.8355 -4.8128 -4.8128 -4.7833 -4.7833 -4.7408 -4.7408 -4.6537 -4.6537 -0.0824 -0.0824 3.1097 3.1097 11.4099 11.4099 14.6364 14.6364 15.5448 15.5448 16.2404 16.2404 19.6359 19.6359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1189 0.3404 ( 1245 PWs) bands (ev): -5.3385 -5.3385 -5.3125 -5.3125 -5.2784 -5.2784 -5.2546 -5.2546 -4.8644 -4.8644 -4.8408 -4.8408 -4.8170 -4.8170 -4.7712 -4.7712 -4.7441 -4.7441 -4.6671 -4.6671 0.6497 0.6497 3.8271 3.8271 8.5046 8.5046 11.6867 11.6867 16.3042 16.3042 16.9716 16.9716 20.1470 20.1470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1189 0.5106 ( 1236 PWs) bands (ev): -5.3286 -5.3286 -5.3223 -5.3223 -5.2708 -5.2708 -5.2567 -5.2567 -4.8670 -4.8670 -4.8485 -4.8485 -4.8045 -4.8045 -4.7840 -4.7840 -4.7197 -4.7197 -4.6798 -4.6798 1.8617 1.8617 4.7706 4.7706 6.1940 6.1940 9.0984 9.0984 17.4169 17.4169 18.1432 18.1432 20.3406 20.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1189-0.6807 ( 1242 PWs) bands (ev): -5.3258 -5.3258 -5.3258 -5.3258 -5.2643 -5.2643 -5.2643 -5.2643 -4.8603 -4.8603 -4.8603 -4.8603 -4.7931 -4.7931 -4.7931 -4.7931 -4.6960 -4.6960 -4.6960 -4.6960 3.5118 3.5118 3.5118 3.5118 6.9887 6.9887 6.9887 6.9887 18.8786 18.8786 18.8786 18.8786 19.6668 19.6668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.0567-0.0000 ( 1240 PWs) bands (ev): -5.3378 -5.3378 -5.3070 -5.3070 -5.2989 -5.2989 -5.2644 -5.2644 -4.8698 -4.8698 -4.8289 -4.8289 -4.8163 -4.8163 -4.7873 -4.7873 -4.7255 -4.7255 -4.6507 -4.6507 -0.4102 -0.4102 3.7919 3.7919 13.5474 13.5474 13.7972 13.7972 13.8860 13.8860 17.5366 17.5366 18.2162 18.2162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.0567 0.1702 ( 1245 PWs) bands (ev): -5.3319 -5.3319 -5.3109 -5.3109 -5.2909 -5.2909 -5.2613 -5.2613 -4.8664 -4.8664 -4.8436 -4.8436 -4.8147 -4.8147 -4.7761 -4.7761 -4.7286 -4.7286 -4.6595 -4.6595 -0.1676 -0.1676 4.0331 4.0331 11.2593 11.2593 14.0268 14.0268 14.4687 14.4687 15.5715 15.5715 19.1523 19.1523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.0567 0.3404 ( 1243 PWs) bands (ev): -5.3262 -5.3262 -5.3161 -5.3161 -5.2762 -5.2762 -5.2539 -5.2539 -4.8671 -4.8671 -4.8548 -4.8548 -4.8127 -4.8127 -4.7586 -4.7586 -4.7367 -4.7367 -4.6736 -4.6736 0.5602 0.5602 4.7245 4.7245 8.4248 8.4248 12.5875 12.5875 14.7278 14.7278 15.2086 15.2086 19.5296 19.5296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0567 0.5106 ( 1238 PWs) bands (ev): -5.3282 -5.3282 -5.3158 -5.3158 -5.2678 -5.2678 -5.2526 -5.2526 -4.8726 -4.8726 -4.8524 -4.8524 -4.8018 -4.8018 -4.7720 -4.7720 -4.7189 -4.7189 -4.6839 -4.6839 1.7688 1.7688 5.1989 5.1989 6.5922 6.5922 10.0134 10.0134 15.8529 15.8529 16.3130 16.3130 19.0326 19.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1447 0.1447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0567-0.6807 ( 1234 PWs) bands (ev): -5.3250 -5.3250 -5.3203 -5.3203 -5.2611 -5.2611 -5.2595 -5.2595 -4.8671 -4.8671 -4.8583 -4.8583 -4.7888 -4.7888 -4.7852 -4.7852 -4.7009 -4.7009 -4.6953 -4.6953 3.4289 3.4289 3.4294 3.4294 7.8972 7.8972 7.8982 7.8982 17.1705 17.1705 17.2586 17.2586 18.0430 18.0430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.2322-0.0000 ( 1246 PWs) bands (ev): -5.3189 -5.3189 -5.3087 -5.3087 -5.2887 -5.2887 -5.2589 -5.2589 -4.8796 -4.8796 -4.8346 -4.8346 -4.8156 -4.8156 -4.7761 -4.7761 -4.7297 -4.7297 -4.6514 -4.6514 0.0129 0.0129 5.1785 5.1785 10.8797 10.8797 12.8836 12.8836 14.2191 14.2191 15.2780 15.2780 17.8134 17.8134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.2322 0.1702 ( 1240 PWs) bands (ev): -5.3230 -5.3230 -5.3010 -5.3010 -5.2835 -5.2835 -5.2570 -5.2570 -4.8769 -4.8769 -4.8483 -4.8483 -4.8092 -4.8092 -4.7716 -4.7716 -4.7257 -4.7257 -4.6603 -4.6603 0.2529 0.2529 5.4117 5.4117 11.0549 11.0549 11.6092 11.6092 13.7060 13.7060 15.4651 15.4651 17.0497 17.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.2322 0.3404 ( 1242 PWs) bands (ev): -5.3309 -5.3309 -5.2963 -5.2963 -5.2691 -5.2691 -5.2536 -5.2536 -4.8780 -4.8780 -4.8531 -4.8531 -4.8033 -4.8033 -4.7640 -4.7640 -4.7207 -4.7207 -4.6743 -4.6743 0.9740 0.9740 6.0507 6.0507 8.8406 8.8406 11.8411 11.8411 13.8551 13.8551 14.3091 14.3091 16.1447 16.1447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2322 0.5106 ( 1241 PWs) bands (ev): -5.3311 -5.3311 -5.3032 -5.3032 -5.2639 -5.2639 -5.2545 -5.2545 -4.8741 -4.8741 -4.8437 -4.8437 -4.7986 -4.7986 -4.7666 -4.7666 -4.7146 -4.7146 -4.6782 -4.6782 2.1744 2.1744 5.7877 5.7877 7.7647 7.7647 11.3551 11.3551 12.9678 12.9678 15.4055 15.4055 15.9097 15.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2322-0.6807 ( 1236 PWs) bands (ev): -5.3234 -5.3234 -5.3137 -5.3137 -5.2630 -5.2630 -5.2592 -5.2592 -4.8663 -4.8663 -4.8422 -4.8422 -4.7942 -4.7942 -4.7713 -4.7713 -4.7108 -4.7108 -4.6781 -4.6781 3.8324 3.8324 3.8330 3.8330 9.2517 9.2517 9.2580 9.2580 14.4231 14.4231 14.4754 14.4754 16.9589 16.9589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.5437-0.0000 ( 1252 PWs) bands (ev): -5.3151 -5.3151 -5.3013 -5.3013 -5.2800 -5.2800 -5.2620 -5.2620 -4.9021 -4.9021 -4.8472 -4.8472 -4.8094 -4.8094 -4.7314 -4.7314 -4.7140 -4.7140 -4.6462 -4.6462 2.6137 2.6137 5.1547 5.1547 8.0414 8.0414 9.7565 9.7565 15.7476 15.7476 16.3586 16.3586 19.3898 19.3899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.5437 0.1702 ( 1245 PWs) bands (ev): -5.3285 -5.3285 -5.2941 -5.2941 -5.2769 -5.2769 -5.2567 -5.2567 -4.9012 -4.9012 -4.8412 -4.8412 -4.8111 -4.8111 -4.7544 -4.7544 -4.6903 -4.6903 -4.6461 -4.6461 2.8445 2.8445 5.3977 5.3977 8.2789 8.2789 9.9366 9.9366 14.0904 14.0904 15.7631 15.7631 17.5879 17.5879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9795 0.9795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5437 0.3404 ( 1247 PWs) bands (ev): -5.3434 -5.3434 -5.2959 -5.2959 -5.2721 -5.2721 -5.2562 -5.2562 -4.8909 -4.8909 -4.8336 -4.8336 -4.8141 -4.8141 -4.7597 -4.7597 -4.6722 -4.6722 -4.6426 -4.6426 3.5397 3.5397 6.1220 6.1220 8.9072 8.9072 10.2947 10.2947 11.5992 11.5992 13.6823 13.6823 16.7299 16.7299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5437 0.5106 ( 1245 PWs) bands (ev): -5.3439 -5.3439 -5.3045 -5.3045 -5.2845 -5.2845 -5.2685 -5.2685 -4.8690 -4.8690 -4.8371 -4.8371 -4.7985 -4.7985 -4.7550 -4.7550 -4.6619 -4.6619 -4.6363 -4.6363 4.7036 4.7036 7.3126 7.3126 8.2939 8.2939 10.2188 10.2188 11.1263 11.1263 11.9029 11.9029 14.8836 14.8836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5437-0.6807 ( 1248 PWs) bands (ev): -5.3275 -5.3275 -5.3252 -5.3252 -5.2870 -5.2870 -5.2819 -5.2819 -4.8547 -4.8547 -4.8423 -4.8423 -4.7790 -4.7790 -4.7628 -4.7628 -4.6554 -4.6554 -4.6343 -4.6343 6.3247 6.3247 6.3260 6.3260 8.9229 8.9229 8.9340 8.9340 11.7207 11.7207 11.7455 11.7455 14.3213 14.3213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.7193-0.0000 ( 1247 PWs) bands (ev): -5.3152 -5.3152 -5.2983 -5.2983 -5.2838 -5.2838 -5.2570 -5.2570 -4.9030 -4.9030 -4.8439 -4.8439 -4.8069 -4.8069 -4.7468 -4.7468 -4.7072 -4.7072 -4.6451 -4.6451 3.0800 3.0800 4.6859 4.6859 6.9032 6.9032 11.1115 11.1115 16.2776 16.2776 16.6998 16.6998 18.8906 18.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.7193 0.1702 ( 1243 PWs) bands (ev): -5.3258 -5.3258 -5.2904 -5.2904 -5.2814 -5.2814 -5.2550 -5.2550 -4.9014 -4.9014 -4.8403 -4.8403 -4.8096 -4.8096 -4.7560 -4.7560 -4.6929 -4.6929 -4.6467 -4.6467 3.3088 3.3088 4.9284 4.9284 7.1427 7.1427 11.2794 11.2794 14.5872 14.5872 15.6032 15.6032 17.6824 17.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.7193 0.3404 ( 1241 PWs) bands (ev): -5.3389 -5.3389 -5.2946 -5.2946 -5.2758 -5.2758 -5.2548 -5.2548 -4.8905 -4.8905 -4.8376 -4.8376 -4.8100 -4.8100 -4.7571 -4.7571 -4.6765 -4.6765 -4.6449 -4.6449 3.9981 3.9981 5.6516 5.6516 7.8233 7.8233 11.2782 11.2782 12.2633 12.2633 13.2550 13.2550 16.0079 16.0079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.7193 0.5106 ( 1248 PWs) bands (ev): -5.3420 -5.3420 -5.3058 -5.3058 -5.2860 -5.2860 -5.2627 -5.2627 -4.8729 -4.8729 -4.8385 -4.8385 -4.7947 -4.7947 -4.7530 -4.7530 -4.6705 -4.6705 -4.6344 -4.6344 5.1525 5.1525 6.8399 6.8399 8.3969 8.3969 9.5747 9.5747 10.7838 10.7838 12.2499 12.2499 14.5531 14.5531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.7193-0.6807 ( 1248 PWs) bands (ev): -5.3344 -5.3344 -5.3224 -5.3224 -5.2819 -5.2819 -5.2767 -5.2767 -4.8655 -4.8655 -4.8376 -4.8376 -4.7767 -4.7767 -4.7603 -4.7603 -4.6670 -4.6670 -4.6290 -4.6290 6.7496 6.7496 6.7501 6.7501 8.4525 8.4525 8.4761 8.4761 10.8860 10.8860 10.9399 10.9399 15.3907 15.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.8948-0.0000 ( 1243 PWs) bands (ev): -5.3086 -5.3086 -5.2946 -5.2946 -5.2805 -5.2805 -5.2549 -5.2549 -4.8929 -4.8929 -4.8439 -4.8439 -4.7981 -4.7981 -4.7647 -4.7647 -4.7225 -4.7225 -4.6646 -4.6646 2.0504 2.0504 4.0653 4.0653 7.5319 7.5319 14.2003 14.2003 16.1708 16.1708 16.8767 16.8767 18.1121 18.1121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.8948 0.1702 ( 1244 PWs) bands (ev): -5.3132 -5.3132 -5.2875 -5.2875 -5.2795 -5.2795 -5.2540 -5.2540 -4.8883 -4.8883 -4.8503 -4.8503 -4.7967 -4.7967 -4.7649 -4.7649 -4.7140 -4.7140 -4.6720 -4.6720 2.2892 2.2892 4.3030 4.3030 7.7715 7.7715 13.5825 13.5825 14.4816 14.4816 15.7608 15.7608 17.4162 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.8948 0.3404 ( 1236 PWs) bands (ev): -5.3224 -5.3224 -5.2921 -5.2921 -5.2726 -5.2726 -5.2489 -5.2489 -4.8771 -4.8771 -4.8526 -4.8526 -4.7957 -4.7957 -4.7651 -4.7651 -4.7014 -4.7014 -4.6787 -4.6787 3.0037 3.0037 5.0064 5.0064 8.4602 8.4602 10.8175 10.8175 12.7232 12.7232 14.6734 14.6734 16.5827 16.5827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.8948 0.5106 ( 1237 PWs) bands (ev): -5.3307 -5.3307 -5.3051 -5.3051 -5.2720 -5.2720 -5.2478 -5.2478 -4.8722 -4.8722 -4.8383 -4.8383 -4.7933 -4.7933 -4.7621 -4.7621 -4.7067 -4.7067 -4.6633 -4.6633 4.1835 4.1835 6.0857 6.0857 8.2141 8.2141 9.7343 9.7343 10.2673 10.2673 13.2450 13.2450 16.8808 16.8808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.8948-0.6807 ( 1238 PWs) bands (ev): -5.3321 -5.3321 -5.3151 -5.3151 -5.2674 -5.2674 -5.2540 -5.2540 -4.8704 -4.8704 -4.8326 -4.8326 -4.7837 -4.7837 -4.7674 -4.7674 -4.7067 -4.7067 -4.6554 -4.6554 5.7485 5.7485 5.7508 5.7508 8.1336 8.1336 8.1509 8.1509 11.3406 11.3406 11.3908 11.3908 18.2198 18.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 1.0704-0.0000 ( 1239 PWs) bands (ev): -5.3131 -5.3131 -5.2946 -5.2946 -5.2728 -5.2728 -5.2607 -5.2607 -4.8751 -4.8751 -4.8419 -4.8419 -4.8081 -4.8081 -4.7711 -4.7711 -4.7352 -4.7352 -4.6817 -4.6817 1.3349 1.3349 2.5088 2.5088 10.1949 10.1949 15.6468 15.6468 16.7056 16.7056 16.8357 16.8357 17.7848 17.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 1.0704 0.1702 ( 1244 PWs) bands (ev): -5.3078 -5.3078 -5.2959 -5.2959 -5.2707 -5.2707 -5.2586 -5.2586 -4.8713 -4.8713 -4.8507 -4.8507 -4.8011 -4.8011 -4.7705 -4.7705 -4.7357 -4.7357 -4.6901 -4.6901 1.5784 1.5784 2.7526 2.7526 10.4297 10.4297 13.0830 13.0830 14.2413 14.2413 17.7943 17.7943 18.6054 18.6054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 1.0704 0.3404 ( 1234 PWs) bands (ev): -5.3089 -5.3089 -5.2991 -5.2991 -5.2677 -5.2677 -5.2486 -5.2486 -4.8742 -4.8742 -4.8418 -4.8418 -4.7961 -4.7961 -4.7768 -4.7768 -4.7334 -4.7334 -4.6990 -4.6990 2.3048 2.3048 3.4749 3.4749 10.0956 10.0956 11.1442 11.1442 11.3424 11.3424 17.7221 17.7221 18.7354 18.7354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.0704 0.5106 ( 1234 PWs) bands (ev): -5.3219 -5.3219 -5.3060 -5.3060 -5.2619 -5.2619 -5.2411 -5.2411 -4.8735 -4.8735 -4.8304 -4.8304 -4.8006 -4.8006 -4.7811 -4.7811 -4.7298 -4.7298 -4.6903 -4.6903 3.4964 3.4964 4.6201 4.6201 7.5994 7.5994 8.7226 8.7226 12.3454 12.3454 15.8641 15.8641 19.6787 19.6787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 1.0704-0.6807 ( 1230 PWs) bands (ev): -5.3276 -5.3276 -5.3116 -5.3116 -5.2578 -5.2578 -5.2405 -5.2405 -4.8678 -4.8678 -4.8370 -4.8370 -4.7945 -4.7945 -4.7870 -4.7870 -4.7246 -4.7246 -4.6837 -4.6837 4.9968 4.9968 4.9994 4.9994 6.7582 6.7582 6.7601 6.7601 13.9179 13.9179 13.9552 13.9552 20.7886 20.7889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 1.2460-0.0000 ( 1242 PWs) bands (ev): -5.3510 -5.3510 -5.2888 -5.2888 -5.2706 -5.2706 -5.2597 -5.2597 -4.8571 -4.8571 -4.8310 -4.8310 -4.8159 -4.8159 -4.7978 -4.7978 -4.7458 -4.7458 -4.6619 -4.6619 0.9205 0.9205 1.5414 1.5414 13.3323 13.3323 15.2788 15.2788 15.9507 15.9507 17.0854 17.0854 17.3043 17.3043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 1.2460 0.1702 ( 1241 PWs) bands (ev): -5.3434 -5.3434 -5.2882 -5.2882 -5.2714 -5.2714 -5.2577 -5.2577 -4.8607 -4.8607 -4.8319 -4.8319 -4.8133 -4.8133 -4.7889 -4.7889 -4.7565 -4.7565 -4.6678 -4.6678 1.1666 1.1666 1.7888 1.7888 12.7165 12.7165 13.3270 13.3270 13.5881 13.5881 19.1384 19.1384 19.1564 19.1564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 1.2460 0.3404 ( 1245 PWs) bands (ev): -5.3288 -5.3288 -5.2969 -5.2969 -5.2687 -5.2687 -5.2551 -5.2551 -4.8697 -4.8697 -4.8250 -4.8250 -4.8099 -4.8099 -4.7818 -4.7818 -4.7622 -4.7622 -4.6801 -4.6801 1.8997 1.8997 2.5228 2.5228 9.7468 9.7468 10.3631 10.3631 14.2943 14.2943 20.0411 20.0411 20.3004 20.3004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.2460 0.5106 ( 1238 PWs) bands (ev): -5.3229 -5.3229 -5.3107 -5.3107 -5.2657 -5.2657 -5.2531 -5.2531 -4.8699 -4.8699 -4.8347 -4.8347 -4.8027 -4.8027 -4.7934 -4.7934 -4.7304 -4.7304 -4.6896 -4.6896 3.0981 3.0981 3.7032 3.7032 7.1850 7.1850 7.7874 7.7874 15.4603 15.4603 18.8958 18.8958 21.1599 21.1599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 1.2460-0.6807 ( 1236 PWs) bands (ev): -5.3250 -5.3250 -5.3160 -5.3160 -5.2641 -5.2641 -5.2522 -5.2522 -4.8616 -4.8616 -4.8501 -4.8501 -4.7987 -4.7987 -4.7964 -4.7964 -4.7118 -4.7118 -4.6945 -4.6945 4.5230 4.5230 4.5248 4.5248 5.8988 5.8988 5.8995 5.8995 17.0143 17.0143 17.0551 17.0551 21.6266 21.6274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1585-0.0000 ( 1248 PWs) bands (ev): -5.3691 -5.3691 -5.2903 -5.2903 -5.2749 -5.2749 -5.2584 -5.2584 -4.8508 -4.8508 -4.8351 -4.8351 -4.8126 -4.8126 -4.7964 -4.7964 -4.7546 -4.7546 -4.6481 -4.6481 0.4257 0.4257 1.6487 1.6487 14.7640 14.7640 15.7387 15.7387 16.0969 16.0969 16.3269 16.3269 17.6613 17.6613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1585 0.1702 ( 1238 PWs) bands (ev): -5.3607 -5.3607 -5.2885 -5.2885 -5.2770 -5.2770 -5.2565 -5.2565 -4.8561 -4.8561 -4.8320 -4.8320 -4.8090 -4.8090 -4.7934 -4.7934 -4.7631 -4.7631 -4.6543 -4.6543 0.6724 0.6724 1.8968 1.8968 12.2255 12.2255 13.4589 13.4589 15.9931 15.9931 17.9429 17.9429 19.4680 19.4680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1585 0.3404 ( 1236 PWs) bands (ev): -5.3426 -5.3426 -5.2981 -5.2981 -5.2736 -5.2736 -5.2566 -5.2566 -4.8641 -4.8641 -4.8271 -4.8271 -4.8112 -4.8112 -4.7867 -4.7867 -4.7610 -4.7610 -4.6685 -4.6685 1.4083 1.4083 2.6314 2.6314 9.2593 9.2593 10.4804 10.4804 16.7362 16.7362 18.9038 18.9038 20.0301 20.0301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1585 0.5106 ( 1242 PWs) bands (ev): -5.3286 -5.3286 -5.3139 -5.3139 -5.2692 -5.2692 -5.2618 -5.2618 -4.8654 -4.8654 -4.8390 -4.8390 -4.8052 -4.8052 -4.7943 -4.7943 -4.7261 -4.7261 -4.6827 -4.6827 2.6159 2.6159 3.7992 3.7992 6.7126 6.7126 7.8932 7.8932 17.9341 17.9341 19.9228 19.9228 20.8589 20.8589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1585-0.6807 ( 1238 PWs) bands (ev): -5.3231 -5.3231 -5.3231 -5.3231 -5.2659 -5.2659 -5.2659 -5.2659 -4.8560 -4.8560 -4.8560 -4.8560 -4.7985 -4.7985 -4.7985 -4.7985 -4.6982 -4.6982 -4.6982 -4.6982 4.1613 4.1613 4.1613 4.1613 5.8854 5.8854 5.8854 5.8854 19.5102 19.5102 19.5102 19.5102 20.9598 20.9598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0170-0.0000 ( 1236 PWs) bands (ev): -5.3472 -5.3472 -5.2925 -5.2925 -5.2801 -5.2801 -5.2614 -5.2614 -4.8629 -4.8629 -4.8352 -4.8352 -4.8063 -4.8063 -4.7958 -4.7958 -4.7389 -4.7389 -4.6609 -4.6609 0.2599 0.2599 2.4327 2.4327 13.4457 13.4457 14.5742 14.5742 15.6462 15.6462 16.8659 16.8659 18.2915 18.2915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0170 0.1702 ( 1242 PWs) bands (ev): -5.3401 -5.3401 -5.2938 -5.2938 -5.2787 -5.2787 -5.2583 -5.2583 -4.8636 -4.8636 -4.8371 -4.8371 -4.8105 -4.8105 -4.7841 -4.7841 -4.7481 -4.7481 -4.6665 -4.6665 0.5050 0.5050 2.6788 2.6788 12.0197 12.0197 13.6916 13.6916 14.2271 14.2271 16.8803 16.8803 20.2736 20.2736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0170 0.3404 ( 1243 PWs) bands (ev): -5.3266 -5.3266 -5.3050 -5.3050 -5.2712 -5.2712 -5.2534 -5.2534 -4.8682 -4.8682 -4.8364 -4.8364 -4.8111 -4.8111 -4.7730 -4.7730 -4.7544 -4.7544 -4.6782 -4.6782 1.2376 1.2376 3.4040 3.4040 9.0838 9.0838 11.2506 11.2506 14.4044 14.4044 17.7214 17.7214 20.4274 20.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0170 0.5106 ( 1239 PWs) bands (ev): -5.3217 -5.3217 -5.3157 -5.3157 -5.2656 -5.2656 -5.2530 -5.2530 -4.8696 -4.8696 -4.8426 -4.8426 -4.8029 -4.8029 -4.7855 -4.7855 -4.7263 -4.7263 -4.6884 -4.6884 2.4452 2.4452 4.5054 4.5054 6.6087 6.6087 8.6650 8.6650 15.5616 15.5616 18.6009 18.6009 19.2215 19.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0170-0.6807 ( 1238 PWs) bands (ev): -5.3238 -5.3238 -5.3186 -5.3186 -5.2632 -5.2632 -5.2543 -5.2543 -4.8613 -4.8613 -4.8565 -4.8565 -4.7941 -4.7941 -4.7923 -4.7923 -4.7075 -4.7075 -4.6965 -4.6965 4.0560 4.0560 4.0569 4.0569 6.5926 6.5926 6.5929 6.5929 17.0888 17.0888 17.1352 17.1352 20.2371 20.2372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1926-0.0000 ( 1248 PWs) bands (ev): -5.3096 -5.3096 -5.3013 -5.3013 -5.2837 -5.2837 -5.2611 -5.2611 -4.8762 -4.8762 -4.8476 -4.8476 -4.7971 -4.7971 -4.7790 -4.7790 -4.7280 -4.7280 -4.6740 -4.6740 0.5767 0.5767 3.7185 3.7185 10.4264 10.4264 14.8001 14.8001 14.9908 14.9908 16.6882 16.6882 18.0502 18.0502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1926 0.1702 ( 1241 PWs) bands (ev): -5.3095 -5.3095 -5.3011 -5.3011 -5.2777 -5.2777 -5.2576 -5.2576 -4.8739 -4.8739 -4.8504 -4.8504 -4.8013 -4.8013 -4.7727 -4.7727 -4.7305 -4.7305 -4.6790 -4.6790 0.8188 0.8188 3.9595 3.9595 10.6529 10.6529 12.2799 12.2799 15.3341 15.3341 15.8097 15.8097 17.2876 17.2876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1926 0.3404 ( 1241 PWs) bands (ev): -5.3181 -5.3181 -5.3001 -5.3001 -5.2666 -5.2666 -5.2496 -5.2496 -4.8713 -4.8713 -4.8512 -4.8512 -4.8022 -4.8022 -4.7693 -4.7693 -4.7282 -4.7282 -4.6880 -4.6880 1.5437 1.5437 4.6631 4.6631 9.3597 9.3597 11.3999 11.3999 12.4829 12.4829 16.4604 16.4604 17.3120 17.3120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1926 0.5106 ( 1239 PWs) bands (ev): -5.3240 -5.3240 -5.3062 -5.3062 -5.2633 -5.2633 -5.2463 -5.2463 -4.8682 -4.8682 -4.8460 -4.8460 -4.7965 -4.7965 -4.7765 -4.7765 -4.7143 -4.7143 -4.6922 -4.6922 2.7435 2.7435 5.5778 5.5778 7.0887 7.0887 9.9132 9.9132 12.5567 12.5567 15.9338 15.9338 17.6074 17.6074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1926-0.6807 ( 1240 PWs) bands (ev): -5.3218 -5.3218 -5.3146 -5.3146 -5.2621 -5.2621 -5.2486 -5.2486 -4.8584 -4.8584 -4.8520 -4.8520 -4.7873 -4.7873 -4.7850 -4.7850 -4.7050 -4.7050 -4.6937 -4.6937 4.3726 4.3726 4.3739 4.3739 7.8266 7.8266 7.8307 7.8307 14.0981 14.0981 14.1392 14.1392 19.0438 19.0448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.3682-0.0000 ( 1248 PWs) bands (ev): -5.3115 -5.3115 -5.2986 -5.2986 -5.2794 -5.2794 -5.2600 -5.2600 -4.8916 -4.8916 -4.8464 -4.8464 -4.8065 -4.8065 -4.7500 -4.7500 -4.7228 -4.7228 -4.6615 -4.6615 1.3858 1.3858 5.3212 5.3212 7.9460 7.9460 12.5423 12.5423 15.4532 15.4532 15.6230 15.6230 19.1152 19.1152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3682 0.1702 ( 1243 PWs) bands (ev): -5.3211 -5.3211 -5.2924 -5.2924 -5.2754 -5.2754 -5.2550 -5.2550 -4.8895 -4.8895 -4.8462 -4.8462 -4.8048 -4.8048 -4.7646 -4.7646 -4.7093 -4.7093 -4.6637 -4.6637 1.6235 1.6235 5.5567 5.5567 8.1780 8.1780 12.5372 12.5372 13.2635 13.2635 16.2243 16.2243 16.9245 16.9245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3682 0.3404 ( 1244 PWs) bands (ev): -5.3333 -5.3333 -5.2935 -5.2935 -5.2664 -5.2664 -5.2516 -5.2516 -4.8793 -4.8793 -4.8487 -4.8487 -4.8000 -4.8000 -4.7711 -4.7711 -4.6947 -4.6947 -4.6675 -4.6675 2.3371 2.3371 6.2395 6.2395 8.7928 8.7928 10.2385 10.2385 13.2683 13.2683 14.0987 14.0987 16.0460 16.0460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3682 0.5106 ( 1241 PWs) bands (ev): -5.3342 -5.3342 -5.3026 -5.3026 -5.2719 -5.2719 -5.2580 -5.2580 -4.8612 -4.8612 -4.8466 -4.8466 -4.7937 -4.7937 -4.7686 -4.7686 -4.6833 -4.6833 -4.6688 -4.6688 3.5231 3.5231 6.8357 6.8357 8.0668 8.0668 10.1717 10.1717 11.4279 11.4279 13.2713 13.2713 15.4823 15.4823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3682-0.6807 ( 1246 PWs) bands (ev): -5.3228 -5.3228 -5.3170 -5.3170 -5.2774 -5.2774 -5.2644 -5.2644 -4.8486 -4.8486 -4.8467 -4.8467 -4.7859 -4.7859 -4.7725 -4.7725 -4.6748 -4.6748 -4.6712 -4.6712 5.1533 5.1533 5.1542 5.1542 9.3073 9.3073 9.3331 9.3331 11.6654 11.6654 11.7244 11.7244 16.6514 16.6518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9892 ev ! total energy = -342.01637837 Ry Harris-Foulkes estimate = -342.01637837 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -183.18601242 Ry hartree contribution = 120.94527115 Ry xc contribution = -86.99419998 Ry ewald contribution = -192.78142293 Ry smearing contrib. (-TS) = -0.00001419 Ry convergence has been achieved in 6 iterations Writing output data file Ga.save init_run : 1.99s CPU 2.12s WALL ( 1 calls) electrons : 50.74s CPU 52.37s WALL ( 1 calls) Called by init_run: wfcinit : 1.90s CPU 1.98s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 42.84s CPU 44.28s WALL ( 7 calls) sum_band : 7.72s CPU 7.89s 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 : 0.00s CPU 0.01s WALL ( 7 calls) newd : 0.16s CPU 0.16s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 3075 calls) cegterg : 41.75s CPU 42.80s WALL ( 1435 calls) Called by sum_band: sum_band:bec : 3.01s CPU 2.89s WALL ( 1435 calls) addusdens : 0.04s CPU 0.05s WALL ( 7 calls) Called by *egterg: h_psi : 24.57s CPU 25.58s WALL ( 5509 calls) s_psi : 1.00s CPU 1.07s WALL ( 5509 calls) g_psi : 0.02s CPU 0.04s WALL ( 3869 calls) cdiaghg : 14.96s CPU 14.94s WALL ( 5099 calls) cegterg:over : 0.95s CPU 0.97s WALL ( 3869 calls) cegterg:upda : 0.64s CPU 0.66s WALL ( 3869 calls) cegterg:last : 0.32s CPU 0.33s WALL ( 1435 calls) cdiaghg:chol : 0.73s CPU 0.76s WALL ( 5099 calls) cdiaghg:inve : 0.25s CPU 0.25s WALL ( 5099 calls) cdiaghg:para : 1.00s CPU 0.99s WALL ( 10198 calls) Called by h_psi: h_psi:vloc : 21.98s CPU 22.83s WALL ( 5509 calls) h_psi:vnl : 2.56s CPU 2.73s WALL ( 5509 calls) add_vuspsi : 1.36s CPU 1.50s WALL ( 5509 calls) General routines calbec : 1.53s CPU 1.61s WALL ( 6944 calls) fft : 0.02s CPU 0.02s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 24.72s CPU 25.70s WALL ( 620728 calls) interpolate : 0.01s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 12.02s CPU 12.62s WALL ( 620995 calls) PWSCF : 0m57.29s CPU 1m 3.72s WALL This run was terminated on: 18:59:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=