Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 1:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 6 4 1 256 178 33 Max 7 5 2 266 199 50 Sum 219 175 63 9427 6933 1533 bravais-lattice index = 14 lattice parameter (alat) = 3.9994 a.u. unit-cell volume = 246.8771 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 172.0000 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)= 3.999391 celldm(2)= 1.000000 celldm(3)= 3.900988 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.145948 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.145948 0.989292 0.000000 ) a(3) = ( 0.000000 0.000000 3.900988 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.147528 -0.000000 ) b(2) = ( 0.000000 1.010824 -0.000000 ) b(3) = ( 0.000000 0.000000 0.256345 ) PseudoPot. # 1 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 P 5.00 30.97380 P( 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 ) ( -1.9504941 ) 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 ) ( 1.9504941 ) 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= 148 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 2) = ( 0.0000000 0.0000000 0.0854484), wk = 0.0046296 k( 3) = ( 0.0000000 0.0842353 -0.0000000), wk = 0.0046296 k( 4) = ( 0.0000000 0.0842353 0.0854484), wk = 0.0092593 k( 5) = ( 0.0000000 0.1684706 -0.0000000), wk = 0.0046296 k( 6) = ( 0.0000000 0.1684706 0.0854484), wk = 0.0092593 k( 7) = ( 0.0000000 0.2527059 -0.0000000), wk = 0.0046296 k( 8) = ( 0.0000000 0.2527059 0.0854484), wk = 0.0092593 k( 9) = ( 0.0000000 0.3369412 -0.0000000), wk = 0.0046296 k( 10) = ( 0.0000000 0.3369412 0.0854484), wk = 0.0092593 k( 11) = ( 0.0000000 0.4211765 -0.0000000), wk = 0.0046296 k( 12) = ( 0.0000000 0.4211765 0.0854484), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5054118 0.0000000), wk = 0.0023148 k( 14) = ( 0.0000000 -0.5054118 0.0854484), wk = 0.0046296 k( 15) = ( 0.0833333 0.0122940 -0.0000000), wk = 0.0046296 k( 16) = ( 0.0833333 0.0122940 0.0854484), wk = 0.0092593 k( 17) = ( 0.0833333 0.0965293 -0.0000000), wk = 0.0046296 k( 18) = ( 0.0833333 0.0965293 0.0854484), wk = 0.0092593 k( 19) = ( 0.0833333 0.1807646 -0.0000000), wk = 0.0046296 k( 20) = ( 0.0833333 0.1807646 0.0854484), wk = 0.0092593 k( 21) = ( 0.0833333 0.2649999 -0.0000000), wk = 0.0046296 k( 22) = ( 0.0833333 0.2649999 0.0854484), wk = 0.0092593 k( 23) = ( 0.0833333 0.3492352 -0.0000000), wk = 0.0046296 k( 24) = ( 0.0833333 0.3492352 0.0854484), wk = 0.0092593 k( 25) = ( 0.0833333 0.4334705 -0.0000000), wk = 0.0046296 k( 26) = ( 0.0833333 0.4334705 0.0854484), wk = 0.0092593 k( 27) = ( 0.0833333 -0.4931178 0.0000000), wk = 0.0046296 k( 28) = ( 0.0833333 -0.4931178 0.0854484), wk = 0.0092593 k( 29) = ( 0.0833333 -0.4088825 0.0000000), wk = 0.0046296 k( 30) = ( 0.0833333 -0.4088825 0.0854484), wk = 0.0092593 k( 31) = ( 0.0833333 -0.3246472 0.0000000), wk = 0.0046296 k( 32) = ( 0.0833333 -0.3246472 0.0854484), wk = 0.0092593 k( 33) = ( 0.0833333 -0.2404119 0.0000000), wk = 0.0046296 k( 34) = ( 0.0833333 -0.2404119 0.0854484), wk = 0.0092593 k( 35) = ( 0.0833333 -0.1561766 0.0000000), wk = 0.0046296 k( 36) = ( 0.0833333 -0.1561766 0.0854484), wk = 0.0092593 k( 37) = ( 0.0833333 -0.0719413 0.0000000), wk = 0.0046296 k( 38) = ( 0.0833333 -0.0719413 0.0854484), wk = 0.0092593 k( 39) = ( 0.1666667 0.0245880 -0.0000000), wk = 0.0046296 k( 40) = ( 0.1666667 0.0245880 0.0854484), wk = 0.0092593 k( 41) = ( 0.1666667 0.1088233 -0.0000000), wk = 0.0046296 k( 42) = ( 0.1666667 0.1088233 0.0854484), wk = 0.0092593 k( 43) = ( 0.1666667 0.1930586 -0.0000000), wk = 0.0046296 k( 44) = ( 0.1666667 0.1930586 0.0854484), wk = 0.0092593 k( 45) = ( 0.1666667 0.2772939 -0.0000000), wk = 0.0046296 k( 46) = ( 0.1666667 0.2772939 0.0854484), wk = 0.0092593 k( 47) = ( 0.1666667 0.3615292 -0.0000000), wk = 0.0046296 k( 48) = ( 0.1666667 0.3615292 0.0854484), wk = 0.0092593 k( 49) = ( 0.1666667 0.4457645 -0.0000000), wk = 0.0046296 k( 50) = ( 0.1666667 0.4457645 0.0854484), wk = 0.0092593 k( 51) = ( 0.1666667 -0.4808239 0.0000000), wk = 0.0046296 k( 52) = ( 0.1666667 -0.4808239 0.0854484), wk = 0.0092593 k( 53) = ( 0.1666667 -0.3965886 0.0000000), wk = 0.0046296 k( 54) = ( 0.1666667 -0.3965886 0.0854484), wk = 0.0092593 k( 55) = ( 0.1666667 -0.3123533 0.0000000), wk = 0.0046296 k( 56) = ( 0.1666667 -0.3123533 0.0854484), wk = 0.0092593 k( 57) = ( 0.1666667 -0.2281180 0.0000000), wk = 0.0046296 k( 58) = ( 0.1666667 -0.2281180 0.0854484), wk = 0.0092593 k( 59) = ( 0.1666667 -0.1438826 0.0000000), wk = 0.0046296 k( 60) = ( 0.1666667 -0.1438826 0.0854484), wk = 0.0092593 k( 61) = ( 0.1666667 -0.0596473 -0.0000000), wk = 0.0046296 k( 62) = ( 0.1666667 -0.0596473 0.0854484), wk = 0.0092593 k( 63) = ( 0.2500000 0.0368819 -0.0000000), wk = 0.0046296 k( 64) = ( 0.2500000 0.0368819 0.0854484), wk = 0.0092593 k( 65) = ( 0.2500000 0.1211172 -0.0000000), wk = 0.0046296 k( 66) = ( 0.2500000 0.1211172 0.0854484), wk = 0.0092593 k( 67) = ( 0.2500000 0.2053525 -0.0000000), wk = 0.0046296 k( 68) = ( 0.2500000 0.2053525 0.0854484), wk = 0.0092593 k( 69) = ( 0.2500000 0.2895879 -0.0000000), wk = 0.0046296 k( 70) = ( 0.2500000 0.2895879 0.0854484), wk = 0.0092593 k( 71) = ( 0.2500000 0.3738232 -0.0000000), wk = 0.0046296 k( 72) = ( 0.2500000 0.3738232 0.0854484), wk = 0.0092593 k( 73) = ( 0.2500000 0.4580585 -0.0000000), wk = 0.0046296 k( 74) = ( 0.2500000 0.4580585 0.0854484), wk = 0.0092593 k( 75) = ( 0.2500000 -0.4685299 0.0000000), wk = 0.0046296 k( 76) = ( 0.2500000 -0.4685299 0.0854484), wk = 0.0092593 k( 77) = ( 0.2500000 -0.3842946 0.0000000), wk = 0.0046296 k( 78) = ( 0.2500000 -0.3842946 0.0854484), wk = 0.0092593 k( 79) = ( 0.2500000 -0.3000593 0.0000000), wk = 0.0046296 k( 80) = ( 0.2500000 -0.3000593 0.0854484), wk = 0.0092593 k( 81) = ( 0.2500000 -0.2158240 0.0000000), wk = 0.0046296 k( 82) = ( 0.2500000 -0.2158240 0.0854484), wk = 0.0092593 k( 83) = ( 0.2500000 -0.1315887 -0.0000000), wk = 0.0046296 k( 84) = ( 0.2500000 -0.1315887 0.0854484), wk = 0.0092593 k( 85) = ( 0.2500000 -0.0473534 -0.0000000), wk = 0.0046296 k( 86) = ( 0.2500000 -0.0473534 0.0854484), wk = 0.0092593 k( 87) = ( 0.3333333 0.0491759 -0.0000000), wk = 0.0046296 k( 88) = ( 0.3333333 0.0491759 0.0854484), wk = 0.0092593 k( 89) = ( 0.3333333 0.1334112 -0.0000000), wk = 0.0046296 k( 90) = ( 0.3333333 0.1334112 0.0854484), wk = 0.0092593 k( 91) = ( 0.3333333 0.2176465 -0.0000000), wk = 0.0046296 k( 92) = ( 0.3333333 0.2176465 0.0854484), wk = 0.0092593 k( 93) = ( 0.3333333 0.3018818 -0.0000000), wk = 0.0046296 k( 94) = ( 0.3333333 0.3018818 0.0854484), wk = 0.0092593 k( 95) = ( 0.3333333 0.3861171 -0.0000000), wk = 0.0046296 k( 96) = ( 0.3333333 0.3861171 0.0854484), wk = 0.0092593 k( 97) = ( 0.3333333 0.4703524 -0.0000000), wk = 0.0046296 k( 98) = ( 0.3333333 0.4703524 0.0854484), wk = 0.0092593 k( 99) = ( 0.3333333 -0.4562359 0.0000000), wk = 0.0046296 k( 100) = ( 0.3333333 -0.4562359 0.0854484), wk = 0.0092593 k( 101) = ( 0.3333333 -0.3720006 0.0000000), wk = 0.0046296 k( 102) = ( 0.3333333 -0.3720006 0.0854484), wk = 0.0092593 k( 103) = ( 0.3333333 -0.2877653 0.0000000), wk = 0.0046296 k( 104) = ( 0.3333333 -0.2877653 0.0854484), wk = 0.0092593 k( 105) = ( 0.3333333 -0.2035300 -0.0000000), wk = 0.0046296 k( 106) = ( 0.3333333 -0.2035300 0.0854484), wk = 0.0092593 k( 107) = ( 0.3333333 -0.1192947 -0.0000000), wk = 0.0046296 k( 108) = ( 0.3333333 -0.1192947 0.0854484), wk = 0.0092593 k( 109) = ( 0.3333333 -0.0350594 -0.0000000), wk = 0.0046296 k( 110) = ( 0.3333333 -0.0350594 0.0854484), wk = 0.0092593 k( 111) = ( 0.4166667 0.0614699 -0.0000000), wk = 0.0046296 k( 112) = ( 0.4166667 0.0614699 0.0854484), wk = 0.0092593 k( 113) = ( 0.4166667 0.1457052 -0.0000000), wk = 0.0046296 k( 114) = ( 0.4166667 0.1457052 0.0854484), wk = 0.0092593 k( 115) = ( 0.4166667 0.2299405 -0.0000000), wk = 0.0046296 k( 116) = ( 0.4166667 0.2299405 0.0854484), wk = 0.0092593 k( 117) = ( 0.4166667 0.3141758 -0.0000000), wk = 0.0046296 k( 118) = ( 0.4166667 0.3141758 0.0854484), wk = 0.0092593 k( 119) = ( 0.4166667 0.3984111 -0.0000000), wk = 0.0046296 k( 120) = ( 0.4166667 0.3984111 0.0854484), wk = 0.0092593 k( 121) = ( 0.4166667 0.4826464 -0.0000000), wk = 0.0046296 k( 122) = ( 0.4166667 0.4826464 0.0854484), wk = 0.0092593 k( 123) = ( 0.4166667 -0.4439419 0.0000000), wk = 0.0046296 k( 124) = ( 0.4166667 -0.4439419 0.0854484), wk = 0.0092593 k( 125) = ( 0.4166667 -0.3597066 0.0000000), wk = 0.0046296 k( 126) = ( 0.4166667 -0.3597066 0.0854484), wk = 0.0092593 k( 127) = ( 0.4166667 -0.2754713 -0.0000000), wk = 0.0046296 k( 128) = ( 0.4166667 -0.2754713 0.0854484), wk = 0.0092593 k( 129) = ( 0.4166667 -0.1912360 -0.0000000), wk = 0.0046296 k( 130) = ( 0.4166667 -0.1912360 0.0854484), wk = 0.0092593 k( 131) = ( 0.4166667 -0.1070007 -0.0000000), wk = 0.0046296 k( 132) = ( 0.4166667 -0.1070007 0.0854484), wk = 0.0092593 k( 133) = ( 0.4166667 -0.0227654 -0.0000000), wk = 0.0046296 k( 134) = ( 0.4166667 -0.0227654 0.0854484), wk = 0.0092593 k( 135) = ( -0.5000000 -0.0737639 0.0000000), wk = 0.0023148 k( 136) = ( -0.5000000 -0.0737639 0.0854484), wk = 0.0046296 k( 137) = ( -0.5000000 0.0104714 0.0000000), wk = 0.0046296 k( 138) = ( -0.5000000 0.0104714 0.0854484), wk = 0.0092593 k( 139) = ( -0.5000000 0.0947067 0.0000000), wk = 0.0046296 k( 140) = ( -0.5000000 0.0947067 0.0854484), wk = 0.0092593 k( 141) = ( -0.5000000 0.1789420 0.0000000), wk = 0.0046296 k( 142) = ( -0.5000000 0.1789420 0.0854484), wk = 0.0092593 k( 143) = ( -0.5000000 0.2631773 0.0000000), wk = 0.0046296 k( 144) = ( -0.5000000 0.2631773 0.0854484), wk = 0.0092593 k( 145) = ( -0.5000000 0.3474126 0.0000000), wk = 0.0046296 k( 146) = ( -0.5000000 0.3474126 0.0854484), wk = 0.0092593 k( 147) = ( -0.5000000 -0.5791757 0.0000000), wk = 0.0023148 k( 148) = ( -0.5000000 -0.5791757 0.0854484), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0046296 k( 3) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0046296 k( 4) = ( 0.0000000 0.0833333 0.3333333), wk = 0.0092593 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0046296 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0046296 k( 8) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0046296 k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 11) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0046296 k( 12) = ( 0.0000000 0.4166667 0.3333333), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0023148 k( 14) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0046296 k( 15) = ( 0.0833333 -0.0000000 -0.0000000), wk = 0.0046296 k( 16) = ( 0.0833333 -0.0000000 0.3333333), wk = 0.0092593 k( 17) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0046296 k( 18) = ( 0.0833333 0.0833333 0.3333333), wk = 0.0092593 k( 19) = ( 0.0833333 0.1666667 -0.0000000), wk = 0.0046296 k( 20) = ( 0.0833333 0.1666667 0.3333333), wk = 0.0092593 k( 21) = ( 0.0833333 0.2500000 -0.0000000), wk = 0.0046296 k( 22) = ( 0.0833333 0.2500000 0.3333333), wk = 0.0092593 k( 23) = ( 0.0833333 0.3333333 -0.0000000), wk = 0.0046296 k( 24) = ( 0.0833333 0.3333333 0.3333333), wk = 0.0092593 k( 25) = ( 0.0833333 0.4166667 -0.0000000), wk = 0.0046296 k( 26) = ( 0.0833333 0.4166667 0.3333333), wk = 0.0092593 k( 27) = ( 0.0833333 -0.5000000 -0.0000000), wk = 0.0046296 k( 28) = ( 0.0833333 -0.5000000 0.3333333), wk = 0.0092593 k( 29) = ( 0.0833333 -0.4166667 -0.0000000), wk = 0.0046296 k( 30) = ( 0.0833333 -0.4166667 0.3333333), wk = 0.0092593 k( 31) = ( 0.0833333 -0.3333333 0.0000000), wk = 0.0046296 k( 32) = ( 0.0833333 -0.3333333 0.3333333), wk = 0.0092593 k( 33) = ( 0.0833333 -0.2500000 0.0000000), wk = 0.0046296 k( 34) = ( 0.0833333 -0.2500000 0.3333333), wk = 0.0092593 k( 35) = ( 0.0833333 -0.1666667 0.0000000), wk = 0.0046296 k( 36) = ( 0.0833333 -0.1666667 0.3333333), wk = 0.0092593 k( 37) = ( 0.0833333 -0.0833333 0.0000000), wk = 0.0046296 k( 38) = ( 0.0833333 -0.0833333 0.3333333), wk = 0.0092593 k( 39) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0046296 k( 40) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0092593 k( 41) = ( 0.1666667 0.0833333 0.0000000), wk = 0.0046296 k( 42) = ( 0.1666667 0.0833333 0.3333333), wk = 0.0092593 k( 43) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0046296 k( 44) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 45) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0046296 k( 46) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0092593 k( 47) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0046296 k( 48) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 49) = ( 0.1666667 0.4166667 -0.0000000), wk = 0.0046296 k( 50) = ( 0.1666667 0.4166667 0.3333333), wk = 0.0092593 k( 51) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0046296 k( 52) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 53) = ( 0.1666667 -0.4166667 -0.0000000), wk = 0.0046296 k( 54) = ( 0.1666667 -0.4166667 0.3333333), wk = 0.0092593 k( 55) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0046296 k( 56) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 57) = ( 0.1666667 -0.2500000 0.0000000), wk = 0.0046296 k( 58) = ( 0.1666667 -0.2500000 0.3333333), wk = 0.0092593 k( 59) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0046296 k( 60) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 61) = ( 0.1666667 -0.0833333 0.0000000), wk = 0.0046296 k( 62) = ( 0.1666667 -0.0833333 0.3333333), wk = 0.0092593 k( 63) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0046296 k( 64) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0092593 k( 65) = ( 0.2500000 0.0833333 -0.0000000), wk = 0.0046296 k( 66) = ( 0.2500000 0.0833333 0.3333333), wk = 0.0092593 k( 67) = ( 0.2500000 0.1666667 -0.0000000), wk = 0.0046296 k( 68) = ( 0.2500000 0.1666667 0.3333333), wk = 0.0092593 k( 69) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0046296 k( 70) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0092593 k( 71) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0046296 k( 72) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0092593 k( 73) = ( 0.2500000 0.4166667 -0.0000000), wk = 0.0046296 k( 74) = ( 0.2500000 0.4166667 0.3333333), wk = 0.0092593 k( 75) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0046296 k( 76) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0092593 k( 77) = ( 0.2500000 -0.4166667 -0.0000000), wk = 0.0046296 k( 78) = ( 0.2500000 -0.4166667 0.3333333), wk = 0.0092593 k( 79) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0046296 k( 80) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0092593 k( 81) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0046296 k( 82) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0092593 k( 83) = ( 0.2500000 -0.1666667 0.0000000), wk = 0.0046296 k( 84) = ( 0.2500000 -0.1666667 0.3333333), wk = 0.0092593 k( 85) = ( 0.2500000 -0.0833333 0.0000000), wk = 0.0046296 k( 86) = ( 0.2500000 -0.0833333 0.3333333), wk = 0.0092593 k( 87) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0046296 k( 88) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0092593 k( 89) = ( 0.3333333 0.0833333 0.0000000), wk = 0.0046296 k( 90) = ( 0.3333333 0.0833333 0.3333333), wk = 0.0092593 k( 91) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0046296 k( 92) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 93) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0046296 k( 94) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0092593 k( 95) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0046296 k( 96) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 97) = ( 0.3333333 0.4166667 0.0000000), wk = 0.0046296 k( 98) = ( 0.3333333 0.4166667 0.3333333), wk = 0.0092593 k( 99) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0046296 k( 100) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 101) = ( 0.3333333 -0.4166667 0.0000000), wk = 0.0046296 k( 102) = ( 0.3333333 -0.4166667 0.3333333), wk = 0.0092593 k( 103) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0046296 k( 104) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 105) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0046296 k( 106) = ( 0.3333333 -0.2500000 0.3333333), wk = 0.0092593 k( 107) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0046296 k( 108) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 109) = ( 0.3333333 -0.0833333 0.0000000), wk = 0.0046296 k( 110) = ( 0.3333333 -0.0833333 0.3333333), wk = 0.0092593 k( 111) = ( 0.4166667 0.0000000 -0.0000000), wk = 0.0046296 k( 112) = ( 0.4166667 0.0000000 0.3333333), wk = 0.0092593 k( 113) = ( 0.4166667 0.0833333 0.0000000), wk = 0.0046296 k( 114) = ( 0.4166667 0.0833333 0.3333333), wk = 0.0092593 k( 115) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0046296 k( 116) = ( 0.4166667 0.1666667 0.3333333), wk = 0.0092593 k( 117) = ( 0.4166667 0.2500000 -0.0000000), wk = 0.0046296 k( 118) = ( 0.4166667 0.2500000 0.3333333), wk = 0.0092593 k( 119) = ( 0.4166667 0.3333333 -0.0000000), wk = 0.0046296 k( 120) = ( 0.4166667 0.3333333 0.3333333), wk = 0.0092593 k( 121) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0046296 k( 122) = ( 0.4166667 0.4166667 0.3333333), wk = 0.0092593 k( 123) = ( 0.4166667 -0.5000000 0.0000000), wk = 0.0046296 k( 124) = ( 0.4166667 -0.5000000 0.3333333), wk = 0.0092593 k( 125) = ( 0.4166667 -0.4166667 -0.0000000), wk = 0.0046296 k( 126) = ( 0.4166667 -0.4166667 0.3333333), wk = 0.0092593 k( 127) = ( 0.4166667 -0.3333333 0.0000000), wk = 0.0046296 k( 128) = ( 0.4166667 -0.3333333 0.3333333), wk = 0.0092593 k( 129) = ( 0.4166667 -0.2500000 0.0000000), wk = 0.0046296 k( 130) = ( 0.4166667 -0.2500000 0.3333333), wk = 0.0092593 k( 131) = ( 0.4166667 -0.1666667 0.0000000), wk = 0.0046296 k( 132) = ( 0.4166667 -0.1666667 0.3333333), wk = 0.0092593 k( 133) = ( 0.4166667 -0.0833333 0.0000000), wk = 0.0046296 k( 134) = ( 0.4166667 -0.0833333 0.3333333), wk = 0.0092593 k( 135) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0023148 k( 136) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0046296 k( 137) = ( -0.5000000 0.0833333 -0.0000000), wk = 0.0046296 k( 138) = ( -0.5000000 0.0833333 0.3333333), wk = 0.0092593 k( 139) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0046296 k( 140) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 141) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0046296 k( 142) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0092593 k( 143) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0046296 k( 144) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 145) = ( -0.5000000 0.4166667 -0.0000000), wk = 0.0046296 k( 146) = ( -0.5000000 0.4166667 0.3333333), wk = 0.0092593 k( 147) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0023148 k( 148) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0046296 Dense grid: 9427 G-vectors FFT dimensions: ( 18, 18, 72) Smooth grid: 6933 G-vectors FFT dimensions: ( 15, 15, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 60, 28) NL pseudopotentials 0.06 Mb ( 30, 136) Each V/rho on FFT grid 0.01 Mb ( 648) Each G-vector array 0.00 Mb ( 260) G-vector shells 0.00 Mb ( 133) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 60, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.12 Mb ( 136, 2, 28) Arrays for rho mixing 0.08 Mb ( 648, 8) Initial potential from superposition of free atoms starting charge 19.99937, renormalised to 20.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 12.4 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 2.5 total cpu time spent up to now is 12.8 secs total energy = -55.66140597 Ry Harris-Foulkes estimate = -55.66829720 Ry estimated scf accuracy < 0.04252242 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 1.1 total cpu time spent up to now is 16.0 secs total energy = -55.66229210 Ry Harris-Foulkes estimate = -55.66242567 Ry estimated scf accuracy < 0.00258150 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 3.7 total cpu time spent up to now is 20.6 secs total energy = -55.66241991 Ry Harris-Foulkes estimate = -55.66253186 Ry estimated scf accuracy < 0.00019511 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-07, avg # of iterations = 3.4 total cpu time spent up to now is 25.8 secs total energy = -55.66249497 Ry Harris-Foulkes estimate = -55.66252637 Ry estimated scf accuracy < 0.00006883 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-07, avg # of iterations = 2.0 total cpu time spent up to now is 29.7 secs total energy = -55.66250893 Ry Harris-Foulkes estimate = -55.66250920 Ry estimated scf accuracy < 0.00000060 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-09, avg # of iterations = 3.0 total cpu time spent up to now is 34.7 secs total energy = -55.66250922 Ry Harris-Foulkes estimate = -55.66250923 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-11, avg # of iterations = 2.2 total cpu time spent up to now is 38.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 861 PWs) bands (ev): -2.4688 -2.4688 -0.4148 -0.4148 -0.3903 -0.3903 5.0135 5.0135 6.4465 6.4465 15.4417 15.4417 15.4541 15.4541 26.1271 26.1271 26.2605 26.2605 26.7517 26.7517 27.3101 27.3101 27.6861 27.6861 27.8394 27.8394 27.9335 27.9335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0854 ( 864 PWs) bands (ev): -2.2378 -2.2378 -1.5470 -1.5470 1.1826 1.1826 3.1743 3.1743 8.6891 8.6891 11.8842 11.8842 19.2876 19.2876 23.2318 23.2318 26.3802 26.3802 26.6407 26.6407 27.3433 27.3433 27.6200 27.6200 27.8367 27.8367 28.2888 28.2888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0842-0.0000 ( 865 PWs) bands (ev): -2.2444 -2.2444 -0.1925 -0.1925 -0.1680 -0.1680 5.2333 5.2333 6.6541 6.6541 15.6139 15.6139 15.6305 15.6305 22.7961 22.7961 24.6359 24.6359 24.6735 24.6735 26.2135 26.2135 27.1218 27.1218 28.2489 28.2489 28.4619 28.4619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0842 0.0854 ( 856 PWs) bands (ev): -2.0136 -2.0136 -1.3235 -1.3235 1.4033 1.4033 3.3932 3.3932 8.8957 8.8957 12.0813 12.0813 19.3845 19.3845 22.5191 22.5191 23.8577 23.8577 24.0911 24.0911 25.7474 25.7474 26.7103 26.7103 27.9586 27.9586 28.4130 28.4130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1685-0.0000 ( 854 PWs) bands (ev): -1.5731 -1.5731 0.4724 0.4724 0.4972 0.4972 5.8900 5.8900 7.2732 7.2732 16.0453 16.0453 16.1010 16.1010 18.8790 18.8790 20.9890 20.9890 21.0342 21.0342 24.4903 24.4903 26.4488 26.4488 28.3921 28.3921 28.8357 28.8357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1685 0.0854 ( 860 PWs) bands (ev): -1.3430 -1.3430 -0.6550 -0.6550 2.0634 2.0634 4.0472 4.0472 9.5097 9.5097 12.6572 12.6572 18.7699 18.7699 19.0692 19.0692 21.0502 21.0502 22.1504 22.1504 23.6841 23.6841 24.3312 24.3312 28.0703 28.0703 28.4765 28.4765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2527-0.0000 ( 861 PWs) bands (ev): -0.4611 -0.4611 1.5732 1.5732 1.5988 1.5988 6.9747 6.9747 8.2873 8.2873 14.8902 14.8902 16.0525 16.0525 16.1265 16.1265 18.3343 18.3343 18.3999 18.3999 21.3372 21.3372 24.8727 24.8727 26.8628 26.8628 28.9723 28.9729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2527 0.0854 ( 863 PWs) bands (ev): -0.2322 -0.2322 0.4523 0.4523 3.1558 3.1558 5.1285 5.1285 10.5037 10.5037 13.4938 13.4938 15.2765 15.2765 15.7678 15.7678 18.6995 18.6995 20.1083 20.1083 21.5384 21.5384 24.9698 24.9698 26.3017 26.3017 28.3021 28.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3369-0.0000 ( 874 PWs) bands (ev): 1.0792 1.0792 3.0959 3.0959 3.1245 3.1245 8.4714 8.4714 9.6299 9.6299 11.4981 11.4981 13.3021 13.3021 13.4034 13.4034 18.1577 18.1577 18.6584 18.6584 19.1040 19.1040 21.6497 21.6497 27.3188 27.3189 28.1887 28.1888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3369 0.0854 ( 873 PWs) bands (ev): 1.3063 1.3063 1.9856 1.9856 4.6661 4.6661 6.6192 6.6192 11.6213 11.6213 11.6939 11.6939 12.5664 12.5664 14.0232 14.0232 16.2958 16.2958 17.0439 17.0439 22.0617 22.0617 23.4982 23.4982 25.1075 25.1075 26.7178 26.7178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4212-0.0000 ( 870 PWs) bands (ev): 3.0144 3.0144 4.9970 4.9970 5.0433 5.0433 8.4071 8.4071 10.0401 10.0401 10.1810 10.1810 10.4928 10.4928 11.6165 11.6165 15.3078 15.3078 17.7969 17.7969 20.5259 20.5259 21.1530 21.1530 26.0331 26.0331 26.0913 26.0913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4212 0.0854 ( 872 PWs) bands (ev): 3.2390 3.2390 3.9104 3.9104 6.5483 6.5483 8.4301 8.4301 8.6300 8.6300 9.2708 9.2708 11.6962 11.6962 12.7926 12.7926 14.8870 14.8870 17.1260 17.1260 19.9419 19.9419 22.7281 22.7281 24.3003 24.3003 27.3792 27.3792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5054 0.0000 ( 868 PWs) bands (ev): 4.8104 4.8104 6.0345 6.0345 6.8684 6.8684 6.9558 6.9558 8.0210 8.0210 8.1536 8.1536 12.2999 12.2999 12.4538 12.4538 13.0401 13.0401 16.5273 16.5273 21.5259 21.5259 22.1629 22.1629 24.5644 24.5644 24.8631 24.8631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5054 0.0854 ( 868 PWs) bands (ev): 5.0292 5.0292 5.6537 5.6537 6.4399 6.4399 7.0412 7.0412 8.3897 8.3897 9.4235 9.4235 10.5010 10.5010 11.2682 11.2682 15.4070 15.4070 17.5740 17.5740 19.0645 19.0645 21.2024 21.2024 25.1121 25.1121 27.8134 27.8134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0123-0.0000 ( 865 PWs) bands (ev): -2.2444 -2.2444 -0.1925 -0.1925 -0.1680 -0.1680 5.2333 5.2333 6.6541 6.6541 15.6139 15.6139 15.6305 15.6305 22.7961 22.7961 24.6359 24.6359 24.6735 24.6735 26.2135 26.2135 27.1218 27.1218 28.2489 28.2489 28.4619 28.4619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0123 0.0854 ( 856 PWs) bands (ev): -2.0136 -2.0136 -1.3235 -1.3235 1.4033 1.4033 3.3932 3.3932 8.8957 8.8957 12.0813 12.0813 19.3845 19.3845 22.5191 22.5191 23.8577 23.8577 24.0911 24.0911 25.7474 25.7474 26.7103 26.7103 27.9586 27.9586 28.4130 28.4130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0965-0.0000 ( 863 PWs) bands (ev): -1.9551 -1.9551 0.0941 0.0941 0.1187 0.1187 5.5179 5.5179 6.9196 6.9196 15.8316 15.8316 15.8524 15.8524 21.7589 21.7589 23.3567 23.3567 23.4347 23.4347 23.4711 23.4711 26.2821 26.2821 26.3281 26.3281 26.4969 26.4969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0965 0.0854 ( 857 PWs) bands (ev): -1.7247 -1.7247 -1.0354 -1.0354 1.6879 1.6879 3.6754 3.6754 9.1607 9.1607 12.3332 12.3332 19.5046 19.5046 21.9526 21.9526 22.5264 22.5264 22.5465 22.5465 24.6496 24.6496 25.6471 25.6471 25.8811 25.8811 25.9688 25.9688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3514 0.3514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1808-0.0000 ( 867 PWs) bands (ev): -1.2200 -1.2200 0.8221 0.8221 0.8471 0.8471 6.2377 6.2377 7.5949 7.5949 16.2808 16.2808 16.3491 16.3491 18.4221 18.4221 20.4078 20.4078 20.4805 20.4805 22.8881 22.8881 23.9385 23.9385 25.5352 25.5352 25.5708 25.5708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1808 0.0854 ( 864 PWs) bands (ev): -0.9903 -0.9903 -0.3034 -0.3034 2.4106 2.4106 4.3915 4.3915 9.8305 9.8305 12.9583 12.9583 18.4700 18.4700 18.7848 18.7848 20.5928 20.5928 21.6011 21.6011 22.6234 22.6234 23.1431 23.1431 24.9855 24.9855 25.8202 25.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2650-0.0000 ( 859 PWs) bands (ev): -0.0457 -0.0457 1.9843 1.9843 2.0102 2.0102 7.3831 7.3831 8.6600 8.6600 14.5748 14.5748 15.9801 15.9801 16.0045 16.0045 18.2876 18.2876 18.3327 18.3327 20.9130 20.9130 23.2085 23.2085 24.5587 24.5587 25.6860 25.6870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2650 0.0854 ( 866 PWs) bands (ev): 0.1827 0.1827 0.8658 0.8658 3.5638 3.5638 5.5324 5.5324 10.8718 10.8718 13.7823 13.7823 14.9634 14.9634 15.4416 15.4416 18.3297 18.3297 19.7446 19.7446 21.3301 21.3301 23.0279 23.0279 25.1495 25.1495 25.8853 25.8853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.3492-0.0000 ( 867 PWs) bands (ev): 1.5538 1.5538 3.5649 3.5649 3.5943 3.5943 8.9360 8.9360 10.0295 10.0295 11.2156 11.2156 13.0449 13.0449 13.1592 13.1592 17.8448 17.8448 18.8322 18.8322 19.3032 19.3032 21.4957 21.4957 23.9056 23.9056 26.0669 26.0677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.3492 0.0854 ( 871 PWs) bands (ev): 1.7804 1.7804 2.4579 2.4579 5.1310 5.1310 7.0778 7.0778 11.4094 11.4094 11.7588 11.7588 12.5475 12.5475 14.0126 14.0126 16.3623 16.3623 16.7789 16.7789 21.8487 21.8487 23.1615 23.1615 23.7099 23.7099 25.0234 25.0234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4335-0.0000 ( 865 PWs) bands (ev): 3.5370 3.5370 5.5067 5.5067 5.5614 5.5614 8.2006 8.2006 9.9148 9.9148 10.0707 10.0707 10.9130 10.9130 11.9406 11.9406 15.0616 15.0616 17.7309 17.7309 20.7394 20.7394 21.3661 21.3661 24.7493 24.7493 25.5382 25.5382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4335 0.0854 ( 864 PWs) bands (ev): 3.7609 3.7609 4.4297 4.4297 7.0486 7.0486 8.4207 8.4207 8.8105 8.8105 9.1882 9.1882 11.5276 11.5276 12.8406 12.8406 15.0273 15.0273 17.4369 17.4369 19.8274 19.8274 22.5095 22.5095 23.8835 23.8835 24.9597 24.9597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4931 0.0000 ( 868 PWs) bands (ev): 4.9302 4.9302 6.3111 6.3111 6.9757 6.9757 7.1027 7.1027 8.3324 8.3324 8.4579 8.4579 12.3410 12.3410 12.6212 12.6212 13.3894 13.3894 16.7596 16.7596 21.5241 21.5241 22.1391 22.1391 24.8043 24.8043 24.8340 24.8340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4931 0.0854 ( 864 PWs) bands (ev): 5.1494 5.1494 5.7853 5.7853 6.7306 6.7306 7.3475 7.3475 8.4974 8.4974 9.7002 9.7002 10.6173 10.6173 11.5792 11.5792 15.5533 15.5533 17.7576 17.7576 19.2168 19.2168 21.4230 21.4230 24.6526 24.6526 26.0318 26.0318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.4089 0.0000 ( 869 PWs) bands (ev): 2.9255 2.9255 4.9123 4.9123 4.9533 4.9533 9.0327 9.0327 10.2255 10.2255 10.4903 10.4903 10.9535 10.9535 11.7619 11.7619 15.9051 15.9051 18.2355 18.2355 20.4441 20.4441 21.1510 21.1510 26.1321 26.1321 26.5162 26.5162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4089 0.0854 ( 869 PWs) bands (ev): 3.1502 3.1502 3.8220 3.8220 6.4649 6.4649 8.3715 8.3715 9.2474 9.2474 9.8677 9.8677 12.2494 12.2494 13.0430 13.0430 15.2093 15.2093 17.1284 17.1284 20.4192 20.4192 23.1840 23.1840 24.1183 24.1183 26.7230 26.7230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3246 0.0000 ( 874 PWs) bands (ev): 1.0454 1.0454 3.0624 3.0624 3.0904 3.0904 8.4279 8.4279 9.6296 9.6296 12.1769 12.1769 13.9354 13.9354 14.0317 14.0317 18.7100 18.7100 18.7345 18.7345 19.1260 19.1260 22.2128 22.2128 26.9580 26.9580 28.7522 28.7522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.3246 0.0854 ( 865 PWs) bands (ev): 1.2726 1.2726 1.9518 1.9518 4.6324 4.6324 6.5853 6.5853 11.7191 11.7191 12.3528 12.3528 13.1442 13.1442 14.3213 14.3213 16.6438 16.6438 17.6508 17.6508 22.1695 22.1695 23.9066 23.9066 25.1786 25.1786 26.9831 26.9831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2404 0.0000 ( 857 PWs) bands (ev): -0.4319 -0.4319 1.6018 1.6018 1.6273 1.6273 6.9964 6.9964 8.3249 8.3249 15.5399 15.5399 16.4050 16.4050 16.5378 16.5378 18.6712 18.6712 18.7612 18.7612 21.7485 21.7485 25.5613 25.5613 26.3336 26.3336 29.2639 29.2639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2404 0.0854 ( 858 PWs) bands (ev): -0.2031 -0.2031 0.4811 0.4811 3.1839 3.1839 5.1556 5.1556 10.5391 10.5391 13.5643 13.5643 15.9605 15.9605 16.4395 16.4395 19.3180 19.3180 20.6542 20.6542 21.5152 21.5152 24.7420 24.7420 26.7073 26.7073 28.4001 28.4001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.1562 0.0000 ( 849 PWs) bands (ev): -1.4792 -1.4792 0.5651 0.5651 0.5899 0.5899 5.9778 5.9778 7.3650 7.3650 16.1521 16.1521 16.2033 16.2033 19.5541 19.5541 21.5378 21.5378 21.5443 21.5443 23.9305 23.9305 25.6871 25.6871 28.2480 28.2480 28.9926 28.9927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0141 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1562 0.0854 ( 857 PWs) bands (ev): -1.2494 -1.2494 -0.5617 -0.5617 2.1553 2.1553 4.1378 4.1378 9.5985 9.5985 12.7453 12.7453 19.2316 19.2316 19.6800 19.6800 21.3016 21.3016 22.5829 22.5829 23.4050 23.4050 24.1508 24.1508 27.7438 27.7438 27.9371 27.9371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0719 0.0000 ( 869 PWs) bands (ev): -2.0853 -2.0853 -0.0350 -0.0350 -0.0104 -0.0104 5.3874 5.3874 6.8034 6.8034 15.7405 15.7405 15.7609 15.7609 23.1313 23.1313 23.4500 23.4500 24.2711 24.2711 25.2981 25.2981 25.8552 25.8552 28.3912 28.3912 28.7165 28.7165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0719 0.0854 ( 853 PWs) bands (ev): -1.8547 -1.8547 -1.1651 -1.1651 1.5596 1.5596 3.5479 3.5479 9.0430 9.0430 12.2224 12.2224 19.4857 19.4857 22.7673 22.7673 23.2700 23.2700 23.8245 23.8245 24.8997 24.8997 25.0859 25.0859 28.3461 28.3461 28.6732 28.6732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6850 0.6850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0246-0.0000 ( 854 PWs) bands (ev): -1.5731 -1.5731 0.4724 0.4724 0.4972 0.4972 5.8900 5.8900 7.2732 7.2732 16.0453 16.0453 16.1010 16.1010 18.8790 18.8790 20.9890 20.9890 21.0342 21.0342 24.4903 24.4903 26.4488 26.4488 28.3921 28.3921 28.8358 28.8358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0246 0.0854 ( 860 PWs) bands (ev): -1.3430 -1.3430 -0.6550 -0.6550 2.0634 2.0634 4.0472 4.0472 9.5097 9.5097 12.6572 12.6572 18.7699 18.7699 19.0692 19.0692 21.0502 21.0502 22.1504 22.1504 23.6841 23.6841 24.3312 24.3312 28.0703 28.0703 28.4765 28.4765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1088-0.0000 ( 867 PWs) bands (ev): -1.2200 -1.2200 0.8221 0.8221 0.8471 0.8471 6.2377 6.2377 7.5949 7.5949 16.2808 16.2808 16.3491 16.3491 18.4221 18.4221 20.4078 20.4078 20.4805 20.4805 22.8881 22.8881 23.9385 23.9385 25.5352 25.5352 25.5708 25.5708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1088 0.0854 ( 864 PWs) bands (ev): -0.9903 -0.9903 -0.3034 -0.3034 2.4106 2.4106 4.3915 4.3915 9.8305 9.8305 12.9583 12.9583 18.4700 18.4700 18.7848 18.7848 20.5928 20.5928 21.6011 21.6011 22.6234 22.6234 23.1431 23.1431 24.9855 24.9855 25.8202 25.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1931-0.0000 ( 855 PWs) bands (ev): -0.4229 -0.4229 1.6112 1.6112 1.6365 1.6365 7.0167 7.0167 8.3231 8.3231 16.7871 16.7871 16.8814 16.8814 17.5276 17.5276 19.2780 19.2780 19.3133 19.3133 19.8852 19.8852 22.6695 22.6695 23.0257 23.0257 23.0454 23.0454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1931 0.0854 ( 871 PWs) bands (ev): -0.1941 -0.1941 0.4903 0.4903 3.1936 3.1936 5.1667 5.1667 10.5513 10.5513 13.6253 13.6253 17.7283 17.7283 18.3250 18.3250 19.2537 19.2537 19.8749 19.8749 20.5733 20.5733 21.9414 21.9414 23.3582 23.3582 23.9464 23.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2773-0.0000 ( 863 PWs) bands (ev): 0.8106 0.8106 2.8314 2.8314 2.8578 2.8578 8.2163 8.2163 9.4342 9.4342 14.5577 14.5577 16.1490 16.1490 16.1709 16.1709 18.0721 18.0721 18.2087 18.2087 19.6266 19.6266 20.4683 20.4683 22.5925 22.5925 22.6595 22.6595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2773 0.0854 ( 861 PWs) bands (ev): 1.0381 1.0381 1.7183 1.7183 4.4037 4.4037 6.3626 6.3626 11.6318 11.6318 14.3660 14.3660 15.0001 15.0001 15.4092 15.4092 18.0843 18.0843 19.3060 19.3060 19.5806 19.5806 19.8160 19.8160 23.3551 23.3551 23.5112 23.5112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3615-0.0000 ( 867 PWs) bands (ev): 2.4652 2.4652 4.4647 4.4647 4.4954 4.4954 9.8147 9.8147 10.8148 10.8148 11.3214 11.3214 13.1605 13.1605 13.2922 13.2922 17.7710 17.7710 19.0092 19.0092 19.1497 19.1497 20.3656 20.3656 21.4957 21.4957 23.3930 23.3930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3615 0.0854 ( 868 PWs) bands (ev): 2.6906 2.6906 3.3646 3.3646 6.0219 6.0219 7.9549 7.9549 11.5197 11.5197 12.0323 12.0323 13.1331 13.1331 14.2991 14.2991 16.6628 16.6628 16.8876 16.8876 20.1885 20.1885 20.4715 20.4715 22.4259 22.4259 23.5141 23.5141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4458-0.0000 ( 864 PWs) bands (ev): 4.4876 4.4876 6.4328 6.4328 6.5012 6.5012 8.4143 8.4143 10.1605 10.1605 10.2866 10.2866 11.8142 11.8142 12.6670 12.6670 15.1586 15.1586 18.0483 18.0483 20.4510 20.4510 21.2314 21.2314 21.4337 21.4337 24.5916 24.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4458 0.0854 ( 863 PWs) bands (ev): 4.7099 4.7099 5.3735 5.3735 7.9430 7.9430 8.6576 8.6576 9.1763 9.1763 9.9196 9.9196 11.7584 11.7584 13.1931 13.1931 15.5707 15.5707 17.9528 17.9528 20.0144 20.0144 21.3345 21.3345 21.7016 21.7016 22.7552 22.7552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808 0.0000 ( 855 PWs) bands (ev): 5.3416 5.3416 7.0215 7.0215 7.3634 7.3634 7.6579 7.6579 9.1928 9.1928 9.3095 9.3095 12.6159 12.6159 13.1294 13.1294 14.2600 14.2600 17.4279 17.4279 21.2869 21.2869 21.8620 21.8620 22.5791 22.5791 25.4345 25.4345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808 0.0854 ( 866 PWs) bands (ev): 5.5610 5.5610 6.2086 6.2086 7.5679 7.5679 8.2054 8.2054 8.8876 8.8876 10.4049 10.4049 11.1115 11.1115 12.4050 12.4050 15.9901 15.9901 18.2342 18.2342 19.6586 19.6586 21.8123 21.8123 22.8468 22.8468 23.1500 23.1500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3966 0.0000 ( 864 PWs) bands (ev): 3.2708 3.2708 5.2546 5.2546 5.2922 5.2922 10.0657 10.0657 10.5435 10.5435 11.1859 11.1859 11.9442 11.9442 12.4501 12.4501 16.8108 16.8108 18.9469 18.9469 20.4981 20.4981 21.4207 21.4207 23.8824 23.8824 26.5440 26.5442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3966 0.0854 ( 860 PWs) bands (ev): 3.4950 3.4950 4.1652 4.1652 6.8024 6.8024 8.7090 8.7090 10.2780 10.2780 10.8773 10.8773 13.1303 13.1303 13.6323 13.6323 15.9666 15.9666 17.4585 17.4585 21.1060 21.1060 23.2661 23.2661 23.4701 23.4701 24.8490 24.8490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3124 0.0000 ( 865 PWs) bands (ev): 1.4523 1.4523 3.4641 3.4641 3.4920 3.4920 8.8046 8.8046 10.0321 10.0321 13.2376 13.2376 14.9145 14.9145 15.0227 15.0227 18.9845 18.9845 19.2834 19.2834 19.4944 19.4944 23.1635 23.1635 24.1212 24.1212 26.9659 26.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5332 0.5332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3124 0.0854 ( 861 PWs) bands (ev): 1.6788 1.6788 2.3564 2.3564 5.0298 5.0298 6.9763 6.9763 12.1450 12.1450 13.3889 13.3889 14.1488 14.1488 14.9046 14.9046 17.3754 17.3754 18.5108 18.5108 21.9386 21.9386 23.6434 23.6434 24.6261 24.6261 26.4915 26.4915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2281 0.0000 ( 853 PWs) bands (ev): 0.0411 0.0411 2.0695 2.0695 2.0952 2.0952 7.4468 7.4468 8.7727 8.7727 16.4665 16.4665 17.0265 17.0265 17.2099 17.2099 19.1655 19.1655 19.2923 19.2923 21.4045 21.4045 23.4563 23.4563 25.7747 25.7747 26.7105 26.7105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2281 0.0854 ( 855 PWs) bands (ev): 0.2693 0.2693 0.9519 0.9519 3.6474 3.6474 5.6131 5.6131 10.9767 10.9767 13.9999 13.9999 16.9681 16.9681 17.4106 17.4106 19.9203 19.9203 20.8114 20.8114 21.2955 21.2955 22.9547 22.9547 25.9022 25.9023 26.3637 26.3637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1439 0.0000 ( 858 PWs) bands (ev): -0.9395 -0.9395 1.0993 1.0993 1.1243 1.1243 6.4994 6.4994 7.8688 7.8688 16.5590 16.5590 16.6296 16.6296 20.0592 20.0592 20.5266 20.5266 21.2668 21.2668 22.5123 22.5123 23.4799 23.4799 25.7353 25.7353 28.1367 28.1367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1439 0.0854 ( 854 PWs) bands (ev): -0.7102 -0.7102 -0.0243 -0.0243 2.6851 2.6851 4.6620 4.6620 10.0941 10.0941 13.2146 13.2146 19.7248 19.7248 20.2317 20.2317 20.3857 20.3857 21.1624 21.1624 22.5566 22.5566 23.3329 23.3329 26.2193 26.2193 27.2776 27.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0596-0.0000 ( 849 PWs) bands (ev): -1.4792 -1.4792 0.5651 0.5651 0.5899 0.5899 5.9778 5.9778 7.3650 7.3650 16.1521 16.1521 16.2033 16.2033 19.5541 19.5541 21.5378 21.5378 21.5443 21.5443 23.9305 23.9305 25.6871 25.6871 28.2480 28.2480 28.9927 28.9927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0141 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0596 0.0854 ( 857 PWs) bands (ev): -1.2494 -1.2494 -0.5617 -0.5617 2.1553 2.1553 4.1378 4.1378 9.5985 9.5985 12.7453 12.7453 19.2316 19.2316 19.6800 19.6800 21.3016 21.3016 22.5829 22.5829 23.4050 23.4050 24.1508 24.1508 27.7438 27.7438 27.9371 27.9371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0369-0.0000 ( 861 PWs) bands (ev): -0.4611 -0.4611 1.5732 1.5732 1.5988 1.5988 6.9747 6.9747 8.2873 8.2873 14.8902 14.8902 16.0525 16.0525 16.1265 16.1265 18.3343 18.3343 18.3999 18.3999 21.3372 21.3372 24.8727 24.8727 26.8628 26.8628 28.9723 28.9729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0369 0.0854 ( 863 PWs) bands (ev): -0.2322 -0.2322 0.4523 0.4523 3.1558 3.1558 5.1285 5.1285 10.5037 10.5037 13.4938 13.4938 15.2765 15.2765 15.7678 15.7678 18.6995 18.6995 20.1083 20.1083 21.5384 21.5384 24.9698 24.9698 26.3017 26.3017 28.3022 28.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1211-0.0000 ( 859 PWs) bands (ev): -0.0457 -0.0457 1.9843 1.9843 2.0102 2.0102 7.3831 7.3831 8.6600 8.6600 14.5748 14.5748 15.9801 15.9801 16.0045 16.0045 18.2876 18.2876 18.3327 18.3327 20.9130 20.9130 23.2085 23.2085 24.5587 24.5587 25.6860 25.6860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1211 0.0854 ( 866 PWs) bands (ev): 0.1827 0.1827 0.8658 0.8658 3.5638 3.5638 5.5324 5.5324 10.8718 10.8718 13.7823 13.7823 14.9634 14.9634 15.4416 15.4416 18.3297 18.3297 19.7446 19.7446 21.3301 21.3301 23.0279 23.0279 25.1495 25.1495 25.8853 25.8853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2054-0.0000 ( 863 PWs) bands (ev): 0.8106 0.8106 2.8314 2.8314 2.8578 2.8578 8.2163 8.2163 9.4342 9.4342 14.5577 14.5577 16.1490 16.1490 16.1709 16.1709 18.0721 18.0721 18.2087 18.2087 19.6266 19.6266 20.4683 20.4683 22.5925 22.5925 22.6595 22.6595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2054 0.0854 ( 861 PWs) bands (ev): 1.0381 1.0381 1.7183 1.7183 4.4037 4.4037 6.3626 6.3626 11.6318 11.6318 14.3660 14.3660 15.0001 15.0001 15.4092 15.4092 18.0843 18.0843 19.3060 19.3060 19.5806 19.5806 19.8160 19.8160 23.3551 23.3551 23.5112 23.5112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2896-0.0000 ( 861 PWs) bands (ev): 2.0997 2.0997 4.1052 4.1052 4.1329 4.1329 9.4617 9.4617 10.5819 10.5819 14.2016 14.2016 15.9872 15.9872 16.0217 16.0217 16.3835 16.3835 17.3714 17.3714 17.5700 17.5700 19.5645 19.5645 21.5043 21.5043 21.7982 21.7982 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 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2896 0.0854 ( 868 PWs) bands (ev): 2.3256 2.3256 3.0010 3.0010 5.6654 5.6654 7.6068 7.6068 12.7404 12.7404 14.4056 14.4056 15.0130 15.0130 15.3639 15.3639 16.9832 16.9832 17.3201 17.3201 17.3275 17.3275 18.7659 18.7659 21.4287 21.4287 22.5867 22.5867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3738-0.0000 ( 869 PWs) bands (ev): 3.8041 3.8041 5.7847 5.7847 5.8176 5.8176 11.0903 11.0903 11.7451 11.7451 11.9543 11.9543 13.5765 13.5765 13.7144 13.7144 16.5587 16.5587 17.7489 17.7489 17.8883 17.8883 17.9898 17.9898 21.2578 21.2578 22.7358 22.7358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3738 0.0854 ( 867 PWs) bands (ev): 4.0277 4.0277 4.6960 4.6960 7.3269 7.3269 9.2356 9.2356 11.9450 11.9450 12.5223 12.5223 14.1120 14.1120 14.8450 14.8450 16.5202 16.5202 16.8221 16.8221 17.4663 17.4663 17.5094 17.5094 21.4109 21.4109 22.0571 22.0571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4581-0.0000 ( 864 PWs) bands (ev): 5.8539 5.8539 7.7552 7.7552 7.8489 7.8489 9.0358 9.0358 10.7824 10.7824 10.8849 10.8849 13.0949 13.0949 13.7231 13.7231 15.5355 15.5355 17.7193 17.7193 18.3871 18.3871 19.0632 19.0632 19.8222 19.8222 24.2832 24.2833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4581 0.0854 ( 863 PWs) bands (ev): 6.0737 6.0737 6.7286 6.7286 9.0640 9.0640 9.4609 9.4609 9.8060 9.8060 11.1499 11.1499 12.3818 12.3818 13.8526 13.8526 16.3124 16.3124 17.7355 17.7355 18.4364 18.4364 18.6429 18.6429 20.7503 20.7503 22.5420 22.5420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4685 0.0000 ( 867 PWs) bands (ev): 6.1097 6.1097 7.9482 7.9482 8.1054 8.1054 8.8151 8.8151 10.4997 10.4997 10.6131 10.6131 13.2148 13.2148 13.9759 13.9759 15.4765 15.4765 18.3259 18.3259 19.2633 19.2633 20.1842 20.1842 20.7227 20.7227 25.1426 25.1427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4685 0.0854 ( 863 PWs) bands (ev): 6.3283 6.3283 6.9780 6.9780 8.8640 8.8640 9.5161 9.5161 9.6492 9.6492 11.3168 11.3168 12.1764 12.1764 13.6136 13.6136 16.6798 16.6798 18.6620 18.6620 19.3825 19.3825 19.6938 19.6938 20.9679 20.9679 23.1902 23.1902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3843 0.0000 ( 862 PWs) bands (ev): 4.0460 4.0460 6.0193 6.0193 6.0551 6.0551 11.2313 11.2313 11.4949 11.4949 12.1101 12.1101 13.2979 13.2979 13.6619 13.6619 17.8113 17.8113 19.5012 19.5012 20.3030 20.3030 20.9073 20.9073 21.8511 21.8511 24.8283 24.8284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4098 0.4098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3843 0.0854 ( 856 PWs) bands (ev): 4.2690 4.2690 4.9354 4.9354 7.5565 7.5565 9.4494 9.4494 11.6899 11.6899 12.2566 12.2566 14.1668 14.1668 14.6831 14.6831 16.9983 16.9983 18.0475 18.0475 20.6610 20.6610 20.9168 20.9168 22.8619 22.8619 24.2845 24.2845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3001 0.0000 ( 854 PWs) bands (ev): 2.2952 2.2952 4.2963 4.2963 4.3244 4.3244 9.5922 9.5922 10.8296 10.8296 14.6273 14.6273 16.1214 16.1214 16.3062 16.3062 18.7734 18.7734 19.0991 19.0991 20.2013 20.2013 21.2788 21.2788 23.8534 23.8534 24.8317 24.8317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3001 0.0854 ( 854 PWs) bands (ev): 2.5206 2.5206 3.1947 3.1947 5.8529 5.8529 7.7858 7.7858 12.9257 12.9257 14.7281 14.7281 15.4661 15.4661 15.7555 15.7555 18.1255 18.1255 18.9591 18.9591 20.8619 20.8619 21.0780 21.0780 24.3689 24.3689 24.9295 24.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2158 0.0000 ( 848 PWs) bands (ev): 0.9534 0.9534 2.9713 2.9713 2.9976 2.9976 8.3176 8.3176 9.6204 9.6204 17.3532 17.3532 17.7167 17.7167 17.7954 17.7954 18.1563 18.1563 18.9160 18.9160 20.7940 20.7940 21.2348 21.2348 23.7162 23.7162 26.1311 26.1311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2158 0.0854 ( 856 PWs) bands (ev): 1.1805 1.1805 1.8597 1.8597 4.5410 4.5410 6.4947 6.4947 11.7987 11.7987 14.7540 14.7540 17.7940 17.7940 18.0464 18.0464 18.8466 18.8466 18.8799 18.8799 21.5427 21.5427 21.5831 21.5831 24.3771 24.3771 25.8389 25.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1316-0.0000 ( 853 PWs) bands (ev): 0.0411 0.0411 2.0695 2.0695 2.0952 2.0952 7.4468 7.4468 8.7727 8.7727 16.4665 16.4665 17.0265 17.0265 17.2099 17.2099 19.1655 19.1655 19.2923 19.2923 21.4045 21.4045 23.4563 23.4563 25.7747 25.7747 26.7105 26.7105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1316 0.0854 ( 855 PWs) bands (ev): 0.2693 0.2693 0.9519 0.9519 3.6474 3.6474 5.6131 5.6131 10.9767 10.9767 13.9999 13.9999 16.9681 16.9681 17.4106 17.4106 19.9203 19.9203 20.8114 20.8114 21.2955 21.2955 22.9547 22.9547 25.9022 25.9022 26.3637 26.3637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0474-0.0000 ( 857 PWs) bands (ev): -0.4319 -0.4319 1.6018 1.6018 1.6273 1.6273 6.9964 6.9964 8.3249 8.3249 15.5399 15.5399 16.4050 16.4050 16.5378 16.5378 18.6712 18.6712 18.7612 18.7612 21.7485 21.7485 25.5613 25.5613 26.3336 26.3336 29.2639 29.2639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0474 0.0854 ( 858 PWs) bands (ev): -0.2031 -0.2031 0.4811 0.4811 3.1839 3.1839 5.1556 5.1556 10.5391 10.5391 13.5643 13.5643 15.9605 15.9605 16.4395 16.4395 19.3180 19.3180 20.6542 20.6542 21.5152 21.5152 24.7420 24.7420 26.7073 26.7073 28.4001 28.4001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0492-0.0000 ( 874 PWs) bands (ev): 1.0792 1.0792 3.0959 3.0959 3.1245 3.1245 8.4714 8.4714 9.6299 9.6299 11.4981 11.4981 13.3021 13.3021 13.4034 13.4034 18.1577 18.1577 18.6584 18.6584 19.1040 19.1040 21.6497 21.6497 27.3189 27.3189 28.1887 28.1888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0492 0.0854 ( 873 PWs) bands (ev): 1.3063 1.3063 1.9856 1.9856 4.6661 4.6661 6.6192 6.6192 11.6213 11.6213 11.6939 11.6939 12.5664 12.5664 14.0232 14.0232 16.2958 16.2958 17.0439 17.0439 22.0617 22.0617 23.4982 23.4982 25.1075 25.1075 26.7178 26.7178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1334-0.0000 ( 867 PWs) bands (ev): 1.5538 1.5538 3.5649 3.5649 3.5943 3.5943 8.9360 8.9360 10.0295 10.0295 11.2156 11.2156 13.0449 13.0449 13.1592 13.1592 17.8448 17.8448 18.8322 18.8322 19.3032 19.3032 21.4957 21.4957 23.9056 23.9056 26.0668 26.0679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1334 0.0854 ( 871 PWs) bands (ev): 1.7804 1.7804 2.4579 2.4579 5.1310 5.1310 7.0778 7.0778 11.4094 11.4094 11.7588 11.7588 12.5475 12.5475 14.0126 14.0126 16.3623 16.3623 16.7789 16.7789 21.8487 21.8487 23.1615 23.1615 23.7099 23.7099 25.0234 25.0234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2176-0.0000 ( 867 PWs) bands (ev): 2.4652 2.4652 4.4647 4.4647 4.4954 4.4954 9.8147 9.8147 10.8148 10.8148 11.3214 11.3214 13.1605 13.1605 13.2922 13.2922 17.7710 17.7710 19.0092 19.0092 19.1497 19.1497 20.3656 20.3656 21.4957 21.4957 23.3930 23.3930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2176 0.0854 ( 868 PWs) bands (ev): 2.6906 2.6906 3.3646 3.3646 6.0219 6.0219 7.9549 7.9549 11.5197 11.5197 12.0323 12.0323 13.1331 13.1331 14.2991 14.2991 16.6628 16.6628 16.8876 16.8876 20.1885 20.1885 20.4715 20.4715 22.4259 22.4259 23.5141 23.5141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3019-0.0000 ( 869 PWs) bands (ev): 3.8041 3.8041 5.7847 5.7847 5.8176 5.8176 11.0903 11.0903 11.7451 11.7451 11.9543 11.9543 13.5765 13.5765 13.7144 13.7144 16.5587 16.5587 17.7489 17.7489 17.8883 17.8883 17.9898 17.9898 21.2578 21.2578 22.7358 22.7358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3019 0.0854 ( 867 PWs) bands (ev): 4.0277 4.0277 4.6960 4.6960 7.3269 7.3269 9.2356 9.2356 11.9450 11.9450 12.5223 12.5223 14.1120 14.1120 14.8450 14.8450 16.5202 16.5202 16.8221 16.8221 17.4663 17.4663 17.5094 17.5094 21.4109 21.4109 22.0571 22.0571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3861-0.0000 ( 869 PWs) bands (ev): 5.5507 5.5507 7.5006 7.5006 7.5398 7.5398 11.8212 11.8212 12.7293 12.7293 13.3539 13.3539 13.6279 13.6279 13.6616 13.6616 14.2815 14.2815 16.0381 16.0381 16.2378 16.2378 17.3343 17.3343 21.8650 21.8650 22.7761 22.7761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3861 0.0854 ( 863 PWs) bands (ev): 5.7716 5.7716 6.4311 6.4311 9.0191 9.0191 10.8831 10.8831 12.0270 12.0270 12.6403 12.6403 14.4372 14.4372 14.6917 14.6917 14.9876 14.9876 15.8942 15.8942 16.4820 16.4820 16.7154 16.7154 20.9346 20.9346 21.4536 21.4536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4704-0.0000 ( 870 PWs) bands (ev): 7.6126 7.6126 9.4180 9.4180 9.5767 9.5767 9.9997 9.9997 11.7113 11.7113 11.7761 11.7761 14.5895 14.5895 14.8247 14.8247 14.8564 14.8564 15.9847 15.9847 16.5738 16.5738 16.7032 16.7032 20.3444 20.3444 23.3359 23.3359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4704 0.0854 ( 861 PWs) bands (ev): 7.8283 7.8283 8.4693 8.4693 10.0921 10.0921 10.7213 10.7213 11.0334 11.0334 12.6623 12.6623 13.3238 13.3238 14.7237 14.7237 14.9647 14.9647 15.4621 15.4621 17.1157 17.1157 17.4538 17.4538 21.2778 21.2778 22.4415 22.4415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4562 0.0000 ( 867 PWs) bands (ev): 7.2527 7.2527 9.1227 9.1227 9.2167 9.2167 10.4716 10.4716 12.1594 12.1594 12.2611 12.2611 14.0935 14.0935 15.1131 15.1131 16.2543 16.2543 16.8137 16.8137 17.6537 17.6537 18.0684 18.0684 20.5344 20.5344 23.0577 23.0577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4562 0.0854 ( 868 PWs) bands (ev): 7.4692 7.4692 8.1141 8.1141 10.4483 10.4483 10.8448 10.8448 11.2137 11.2137 12.4346 12.4346 13.6840 13.6840 15.0338 15.0338 16.4899 16.4899 16.9300 16.9300 17.5831 17.5831 18.4310 18.4310 21.5452 21.5452 22.8227 22.8227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3720 0.0000 ( 859 PWs) bands (ev): 5.2400 5.2400 7.1938 7.1938 7.2297 7.2297 12.2939 12.2939 13.2119 13.2119 13.2915 13.2915 14.8551 14.8551 15.2316 15.2316 17.3632 17.3632 18.3453 18.3453 18.6281 18.6281 19.8012 19.8012 21.6589 21.6589 22.3758 22.3758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3720 0.0854 ( 855 PWs) bands (ev): 5.4610 5.4610 6.1211 6.1211 8.7133 8.7133 10.5761 10.5761 13.3994 13.3994 13.8997 13.8997 15.2569 15.2569 16.0317 16.0317 17.3140 17.3140 18.1145 18.1145 18.3979 18.3979 19.0153 19.0153 21.6222 21.6222 22.1175 22.1175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2878 0.0000 ( 846 PWs) bands (ev): 3.5645 3.5645 5.5477 5.5477 5.5774 5.5774 10.7698 10.7698 11.9875 11.9875 15.9098 15.9098 16.3810 16.3810 17.0534 17.0534 17.2727 17.2727 18.2855 18.2855 19.1243 19.1243 20.7595 20.7595 22.4967 22.4967 22.8351 22.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2878 0.0854 ( 850 PWs) bands (ev): 3.7881 3.7881 4.4566 4.4566 7.0897 7.0897 8.9981 8.9981 13.9997 13.9997 15.9300 15.9300 16.3312 16.3312 16.4583 16.4583 17.1848 17.1848 17.5407 17.5407 19.6296 19.6296 20.4214 20.4214 22.7679 22.7679 22.8365 22.8365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2035-0.0000 ( 854 PWs) bands (ev): 2.2952 2.2952 4.2963 4.2963 4.3244 4.3244 9.5922 9.5922 10.8296 10.8296 14.6273 14.6273 16.1214 16.1214 16.3062 16.3062 18.7734 18.7734 19.0991 19.0991 20.2013 20.2013 21.2788 21.2788 23.8534 23.8534 24.8317 24.8317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2035 0.0854 ( 854 PWs) bands (ev): 2.5206 2.5206 3.1947 3.1947 5.8529 5.8529 7.7858 7.7858 12.9257 12.9257 14.7281 14.7281 15.4661 15.4661 15.7555 15.7555 18.1255 18.1255 18.9591 18.9591 20.8619 20.8619 21.0780 21.0780 24.3689 24.3689 24.9295 24.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1193-0.0000 ( 865 PWs) bands (ev): 1.4523 1.4523 3.4641 3.4641 3.4920 3.4920 8.8046 8.8046 10.0321 10.0321 13.2376 13.2376 14.9145 14.9145 15.0227 15.0227 18.9845 18.9845 19.2834 19.2834 19.4944 19.4944 23.1635 23.1635 24.1212 24.1212 26.9659 26.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5332 0.5332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1193 0.0854 ( 861 PWs) bands (ev): 1.6788 1.6788 2.3564 2.3564 5.0298 5.0298 6.9763 6.9763 12.1450 12.1450 13.3889 13.3889 14.1488 14.1488 14.9046 14.9046 17.3754 17.3754 18.5108 18.5108 21.9386 21.9386 23.6434 23.6434 24.6261 24.6261 26.4915 26.4915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0351-0.0000 ( 874 PWs) bands (ev): 1.0454 1.0454 3.0624 3.0624 3.0904 3.0904 8.4279 8.4279 9.6296 9.6296 12.1769 12.1769 13.9354 13.9354 14.0317 14.0317 18.7100 18.7100 18.7345 18.7345 19.1260 19.1260 22.2128 22.2128 26.9580 26.9580 28.7522 28.7522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0351 0.0854 ( 865 PWs) bands (ev): 1.2726 1.2726 1.9518 1.9518 4.6324 4.6324 6.5853 6.5853 11.7191 11.7191 12.3528 12.3528 13.1442 13.1442 14.3213 14.3213 16.6438 16.6438 17.6508 17.6508 22.1695 22.1695 23.9066 23.9066 25.1786 25.1786 26.9831 26.9831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0615-0.0000 ( 870 PWs) bands (ev): 3.0144 3.0144 4.9970 4.9970 5.0433 5.0433 8.4071 8.4071 10.0401 10.0401 10.1810 10.1810 10.4928 10.4928 11.6165 11.6165 15.3078 15.3078 17.7969 17.7969 20.5259 20.5259 21.1530 21.1530 26.0331 26.0331 26.0913 26.0913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0615 0.0854 ( 872 PWs) bands (ev): 3.2390 3.2390 3.9104 3.9104 6.5483 6.5483 8.4301 8.4301 8.6300 8.6300 9.2708 9.2708 11.6962 11.6962 12.7926 12.7926 14.8870 14.8870 17.1260 17.1260 19.9419 19.9419 22.7281 22.7281 24.3003 24.3003 27.3792 27.3792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1457-0.0000 ( 865 PWs) bands (ev): 3.5370 3.5370 5.5067 5.5067 5.5614 5.5614 8.2006 8.2006 9.9148 9.9148 10.0707 10.0707 10.9130 10.9130 11.9406 11.9406 15.0616 15.0616 17.7309 17.7309 20.7394 20.7394 21.3661 21.3661 24.7493 24.7493 25.5382 25.5382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1457 0.0854 ( 864 PWs) bands (ev): 3.7609 3.7609 4.4297 4.4297 7.0486 7.0486 8.4207 8.4207 8.8105 8.8105 9.1882 9.1882 11.5276 11.5276 12.8406 12.8406 15.0273 15.0273 17.4369 17.4369 19.8274 19.8274 22.5095 22.5095 23.8835 23.8835 24.9597 24.9597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2299-0.0000 ( 864 PWs) bands (ev): 4.4876 4.4876 6.4328 6.4328 6.5012 6.5012 8.4143 8.4143 10.1605 10.1605 10.2866 10.2866 11.8142 11.8142 12.6670 12.6670 15.1586 15.1586 18.0483 18.0483 20.4510 20.4510 21.2314 21.2314 21.4337 21.4337 24.5916 24.5916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2299 0.0854 ( 863 PWs) bands (ev): 4.7099 4.7099 5.3735 5.3735 7.9430 7.9430 8.6576 8.6576 9.1763 9.1763 9.9196 9.9196 11.7584 11.7584 13.1931 13.1931 15.5707 15.5707 17.9528 17.9528 20.0144 20.0144 21.3345 21.3345 21.7016 21.7016 22.7552 22.7552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3142-0.0000 ( 864 PWs) bands (ev): 5.8539 5.8539 7.7552 7.7552 7.8489 7.8489 9.0358 9.0358 10.7824 10.7824 10.8849 10.8849 13.0949 13.0949 13.7231 13.7231 15.5355 15.5355 17.7193 17.7193 18.3871 18.3871 19.0632 19.0632 19.8222 19.8222 24.2832 24.2832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.3142 0.0854 ( 863 PWs) bands (ev): 6.0737 6.0737 6.7286 6.7286 9.0640 9.0640 9.4609 9.4609 9.8060 9.8060 11.1499 11.1499 12.3818 12.3818 13.8526 13.8526 16.3124 16.3124 17.7355 17.7355 18.4364 18.4364 18.6429 18.6429 20.7503 20.7503 22.5420 22.5420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.3984-0.0000 ( 870 PWs) bands (ev): 7.6126 7.6126 9.4180 9.4180 9.5767 9.5767 9.9997 9.9997 11.7113 11.7113 11.7761 11.7761 14.5895 14.5895 14.8247 14.8247 14.8564 14.8564 15.9847 15.9847 16.5738 16.5738 16.7032 16.7032 20.3444 20.3444 23.3359 23.3359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.3984 0.0854 ( 861 PWs) bands (ev): 7.8283 7.8283 8.4693 8.4693 10.0921 10.0921 10.7213 10.7213 11.0334 11.0334 12.6623 12.6623 13.3238 13.3238 14.7237 14.7237 14.9647 14.9647 15.4621 15.4621 17.1157 17.1157 17.4538 17.4538 21.2778 21.2778 22.4415 22.4415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.4826-0.0000 ( 873 PWs) bands (ev): 9.6935 9.6935 10.3932 10.3932 11.4478 11.4478 11.6081 11.6081 12.2102 12.2102 12.2446 12.2446 13.0795 13.0795 14.4334 14.4334 14.8577 14.8577 15.9948 15.9948 16.5996 16.5996 16.7361 16.7361 21.1988 21.1988 21.9751 21.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.4826 0.0854 ( 871 PWs) bands (ev): 9.9027 9.9027 10.5221 10.5221 10.6005 10.6005 11.2165 11.2165 12.7727 12.7727 13.3726 13.3726 13.5847 13.5847 13.7193 13.7193 14.5919 14.5919 15.1094 15.1094 16.3631 16.3631 17.1869 17.1869 21.5731 21.5731 22.4025 22.4025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.4439 0.0000 ( 875 PWs) bands (ev): 8.7242 8.7242 10.5763 10.5763 10.6425 10.6425 12.1796 12.1796 13.6454 13.6454 13.8778 13.8778 14.1795 14.1795 15.0526 15.0526 15.3083 15.3083 15.7545 15.7545 16.8168 16.8168 17.8044 17.8044 20.4978 20.4978 21.2354 21.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.4439 0.0854 ( 870 PWs) bands (ev): 8.9369 8.9369 9.5704 9.5704 11.9858 11.9858 12.4068 12.4068 12.9070 12.9070 13.7089 13.7089 14.1920 14.1920 14.7278 14.7278 15.1454 15.1454 15.9840 15.9840 17.3297 17.3297 17.7564 17.7564 20.3678 20.3678 20.9119 20.9119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.3597 0.0000 ( 876 PWs) bands (ev): 6.8275 6.8275 8.7481 8.7481 8.7881 8.7881 13.6347 13.6347 14.5749 14.5749 14.6853 14.6853 14.8677 14.8677 15.7475 15.7475 16.3527 16.3527 16.5632 16.5632 16.5960 16.5960 18.7166 18.7166 19.7091 19.7091 20.5112 20.5112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.3597 0.0854 ( 860 PWs) bands (ev): 7.0453 7.0453 7.6956 7.6956 10.2383 10.2383 12.0405 12.0405 14.8454 14.8454 14.9956 14.9956 15.3311 15.3311 15.3593 15.3593 16.3329 16.3329 16.7522 16.7522 17.4080 17.4080 18.3057 18.3057 20.1696 20.1696 21.0936 21.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.2755-0.0000 ( 859 PWs) bands (ev): 5.2400 5.2400 7.1938 7.1938 7.2297 7.2297 12.2939 12.2939 13.2119 13.2119 13.2915 13.2915 14.8551 14.8551 15.2316 15.2316 17.3632 17.3632 18.3453 18.3453 18.6281 18.6281 19.8012 19.8012 21.6589 21.6589 22.3758 22.3758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.2755 0.0854 ( 855 PWs) bands (ev): 5.4610 5.4610 6.1211 6.1211 8.7133 8.7133 10.5761 10.5761 13.3994 13.3994 13.8997 13.8997 15.2569 15.2569 16.0317 16.0317 17.3140 17.3140 18.1145 18.1145 18.3979 18.3979 19.0153 19.0153 21.6222 21.6222 22.1175 22.1175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.1912-0.0000 ( 862 PWs) bands (ev): 4.0460 4.0460 6.0193 6.0193 6.0551 6.0551 11.2313 11.2313 11.4949 11.4949 12.1101 12.1101 13.2979 13.2979 13.6619 13.6619 17.8113 17.8113 19.5012 19.5012 20.3030 20.3030 20.9073 20.9073 21.8511 21.8511 24.8283 24.8283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4098 0.4098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1912 0.0854 ( 856 PWs) bands (ev): 4.2690 4.2690 4.9354 4.9354 7.5565 7.5565 9.4494 9.4494 11.6899 11.6899 12.2566 12.2566 14.1668 14.1668 14.6831 14.6831 16.9983 16.9983 18.0475 18.0475 20.6610 20.6610 20.9168 20.9168 22.8619 22.8619 24.2845 24.2845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1070-0.0000 ( 864 PWs) bands (ev): 3.2708 3.2708 5.2546 5.2546 5.2922 5.2922 10.0657 10.0657 10.5435 10.5435 11.1859 11.1859 11.9442 11.9442 12.4501 12.4501 16.8108 16.8108 18.9469 18.9469 20.4981 20.4981 21.4207 21.4207 23.8824 23.8824 26.5440 26.5442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1070 0.0854 ( 860 PWs) bands (ev): 3.4950 3.4950 4.1652 4.1652 6.8024 6.8024 8.7090 8.7090 10.2780 10.2780 10.8773 10.8773 13.1303 13.1303 13.6323 13.6323 15.9666 15.9666 17.4585 17.4585 21.1060 21.1060 23.2661 23.2661 23.4701 23.4701 24.8490 24.8490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0228-0.0000 ( 869 PWs) bands (ev): 2.9255 2.9255 4.9123 4.9123 4.9533 4.9533 9.0327 9.0327 10.2255 10.2255 10.4903 10.4903 10.9535 10.9535 11.7619 11.7619 15.9051 15.9051 18.2355 18.2355 20.4441 20.4441 21.1510 21.1510 26.1321 26.1321 26.5162 26.5162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0228 0.0854 ( 869 PWs) bands (ev): 3.1502 3.1502 3.8220 3.8220 6.4649 6.4649 8.3715 8.3715 9.2474 9.2474 9.8677 9.8677 12.2494 12.2494 13.0430 13.0430 15.2093 15.2093 17.1284 17.1284 20.4192 20.4192 23.1840 23.1840 24.1183 24.1183 26.7230 26.7230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0738 0.0000 ( 868 PWs) bands (ev): 4.8104 4.8104 6.0345 6.0345 6.8684 6.8684 6.9558 6.9558 8.0210 8.0210 8.1536 8.1536 12.2999 12.2999 12.4538 12.4538 13.0401 13.0401 16.5273 16.5273 21.5259 21.5259 22.1629 22.1629 24.5644 24.5644 24.8631 24.8631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0738 0.0854 ( 868 PWs) bands (ev): 5.0292 5.0292 5.6537 5.6537 6.4399 6.4399 7.0412 7.0412 8.3897 8.3897 9.4235 9.4235 10.5010 10.5010 11.2682 11.2682 15.4070 15.4070 17.5740 17.5740 19.0645 19.0645 21.2024 21.2024 25.1121 25.1121 27.8134 27.8134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0105 0.0000 ( 868 PWs) bands (ev): 4.9302 4.9302 6.3111 6.3111 6.9757 6.9757 7.1027 7.1027 8.3324 8.3324 8.4579 8.4579 12.3410 12.3410 12.6212 12.6212 13.3894 13.3894 16.7596 16.7596 21.5241 21.5241 22.1391 22.1391 24.8043 24.8043 24.8340 24.8340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0105 0.0854 ( 864 PWs) bands (ev): 5.1494 5.1494 5.7853 5.7853 6.7306 6.7306 7.3475 7.3475 8.4974 8.4974 9.7002 9.7002 10.6173 10.6173 11.5792 11.5792 15.5533 15.5533 17.7576 17.7576 19.2168 19.2168 21.4230 21.4230 24.6526 24.6526 26.0318 26.0318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0947 0.0000 ( 855 PWs) bands (ev): 5.3416 5.3416 7.0215 7.0215 7.3634 7.3634 7.6579 7.6579 9.1928 9.1928 9.3095 9.3095 12.6159 12.6159 13.1294 13.1294 14.2600 14.2600 17.4279 17.4279 21.2869 21.2869 21.8620 21.8620 22.5791 22.5791 25.4345 25.4345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0947 0.0854 ( 866 PWs) bands (ev): 5.5610 5.5610 6.2086 6.2086 7.5679 7.5679 8.2054 8.2054 8.8876 8.8876 10.4049 10.4049 11.1115 11.1115 12.4050 12.4050 15.9901 15.9901 18.2342 18.2342 19.6586 19.6586 21.8123 21.8123 22.8468 22.8468 23.1500 23.1500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1789 0.0000 ( 867 PWs) bands (ev): 6.1097 6.1097 7.9482 7.9482 8.1054 8.1054 8.8151 8.8151 10.4997 10.4997 10.6131 10.6131 13.2148 13.2148 13.9759 13.9759 15.4765 15.4765 18.3259 18.3259 19.2633 19.2633 20.1842 20.1842 20.7227 20.7227 25.1426 25.1429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1789 0.0854 ( 863 PWs) bands (ev): 6.3283 6.3283 6.9780 6.9780 8.8640 8.8640 9.5161 9.5161 9.6492 9.6492 11.3168 11.3168 12.1764 12.1764 13.6136 13.6136 16.6798 16.6798 18.6620 18.6620 19.3825 19.3825 19.6938 19.6938 20.9679 20.9679 23.1902 23.1902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2632 0.0000 ( 867 PWs) bands (ev): 7.2527 7.2527 9.1227 9.1227 9.2167 9.2167 10.4716 10.4716 12.1594 12.1594 12.2611 12.2611 14.0935 14.0935 15.1131 15.1131 16.2543 16.2543 16.8137 16.8137 17.6537 17.6537 18.0684 18.0684 20.5344 20.5344 23.0577 23.0577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2632 0.0854 ( 868 PWs) bands (ev): 7.4692 7.4692 8.1141 8.1141 10.4483 10.4483 10.8448 10.8448 11.2137 11.2137 12.4346 12.4346 13.6840 13.6840 15.0338 15.0338 16.4899 16.4899 16.9300 16.9300 17.5831 17.5831 18.4310 18.4310 21.5452 21.5452 22.8226 22.8226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.3474 0.0000 ( 875 PWs) bands (ev): 8.7242 8.7242 10.5763 10.5763 10.6425 10.6425 12.1796 12.1796 13.6454 13.6454 13.8778 13.8778 14.1795 14.1795 15.0526 15.0526 15.3083 15.3083 15.7545 15.7545 16.8168 16.8168 17.8044 17.8044 20.4978 20.4978 21.2354 21.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.3474 0.0854 ( 870 PWs) bands (ev): 8.9369 8.9369 9.5704 9.5704 11.9858 11.9858 12.4068 12.4068 12.9070 12.9070 13.7089 13.7089 14.1920 14.1920 14.7278 14.7278 15.1454 15.1454 15.9840 15.9840 17.3297 17.3297 17.7564 17.7564 20.3678 20.3678 20.9119 20.9119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5792 0.0000 ( 878 PWs) bands (ev): 9.9173 9.9173 11.7102 11.7102 11.7384 11.7384 11.7716 11.7716 13.3145 13.3145 13.6261 13.6261 14.5835 14.5835 15.3223 15.3223 15.4932 15.4932 15.5516 15.5516 17.3815 17.3815 17.7321 17.7321 19.0993 19.0993 19.7203 19.7203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k =-0.5000-0.5792 0.0854 ( 876 PWs) bands (ev): 10.1243 10.1243 10.7416 10.7416 11.9165 11.9165 12.5168 12.5168 13.1165 13.1165 14.4050 14.4050 14.6506 14.6506 14.9087 14.9087 14.9787 14.9787 15.6607 15.6607 17.0999 17.0999 17.1525 17.1525 19.6765 19.6765 20.2010 20.2010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.4963 ev ! total energy = -55.66250923 Ry Harris-Foulkes estimate = -55.66250923 Ry estimated scf accuracy < 7.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 35.08340151 Ry hartree contribution = 0.63866530 Ry xc contribution = -19.31497124 Ry ewald contribution = -72.06955344 Ry smearing contrib. (-TS) = -0.00005136 Ry convergence has been achieved in 7 iterations Writing output data file P.save init_run : 1.07s CPU 1.19s WALL ( 1 calls) electrons : 35.16s CPU 36.64s WALL ( 1 calls) Called by init_run: wfcinit : 1.00s CPU 1.08s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 27.95s CPU 29.28s WALL ( 8 calls) sum_band : 6.91s CPU 7.04s WALL ( 8 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.00s CPU 0.01s WALL ( 8 calls) newd : 0.31s CPU 0.30s WALL ( 8 calls) mix_rho : 0.01s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 2516 calls) cegterg : 26.49s CPU 27.22s WALL ( 1184 calls) Called by sum_band: sum_band:bec : 5.33s CPU 4.70s WALL ( 1184 calls) addusdens : 0.03s CPU 0.03s WALL ( 8 calls) Called by *egterg: h_psi : 12.21s CPU 12.89s WALL ( 4723 calls) s_psi : 1.65s CPU 1.63s WALL ( 4723 calls) g_psi : 0.02s CPU 0.02s WALL ( 3391 calls) cdiaghg : 11.27s CPU 11.38s WALL ( 4427 calls) cegterg:over : 0.60s CPU 0.67s WALL ( 3391 calls) cegterg:upda : 0.54s CPU 0.50s WALL ( 3391 calls) cegterg:last : 0.22s CPU 0.22s WALL ( 1190 calls) cdiaghg:chol : 0.61s CPU 0.60s WALL ( 4427 calls) cdiaghg:inve : 0.13s CPU 0.18s WALL ( 4427 calls) cdiaghg:para : 0.68s CPU 0.77s WALL ( 8854 calls) Called by h_psi: h_psi:vloc : 8.86s CPU 9.29s WALL ( 4723 calls) h_psi:vnl : 3.31s CPU 3.58s WALL ( 4723 calls) add_vuspsi : 1.87s CPU 2.03s WALL ( 4723 calls) General routines calbec : 1.74s CPU 2.05s WALL ( 5907 calls) fft : 0.01s CPU 0.01s WALL ( 242 calls) ffts : 0.01s CPU 0.00s WALL ( 64 calls) fftw : 9.61s CPU 10.47s WALL ( 429456 calls) interpolate : 0.01s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 6.90s CPU 7.72s WALL ( 429762 calls) PWSCF : 39.11s CPU 44.64s WALL This run was terminated on: 21: 2: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=