Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:28:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 26 8 939 513 92 Max 40 27 10 944 523 95 Sum 1431 969 303 33897 18677 3327 bravais-lattice index = 14 lattice parameter (alat) = 9.8644 a.u. unit-cell volume = 442.6466 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 9.864432 celldm(2)= 1.000000 celldm(3)= 0.679766 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.734699 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.734699 0.678393 0.000000 ) a(3) = ( 0.000000 0.000000 0.679766 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.082998 -0.000000 ) b(2) = ( 0.000000 1.474071 -0.000000 ) b(3) = ( 0.000000 0.000000 1.471095 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3398829 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3398829 ) 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= 100 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.2101564), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.4203128), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.6304692), wk = 0.0058309 k( 5) = ( 0.0000000 0.2105816 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.2105816 0.2101564), wk = 0.0116618 k( 7) = ( 0.0000000 0.2105816 0.4203128), wk = 0.0116618 k( 8) = ( 0.0000000 0.2105816 0.6304692), wk = 0.0116618 k( 9) = ( 0.0000000 0.4211631 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.4211631 0.2101564), wk = 0.0116618 k( 11) = ( 0.0000000 0.4211631 0.4203128), wk = 0.0116618 k( 12) = ( 0.0000000 0.4211631 0.6304692), wk = 0.0116618 k( 13) = ( 0.0000000 0.6317447 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.6317447 0.2101564), wk = 0.0116618 k( 15) = ( 0.0000000 0.6317447 0.4203128), wk = 0.0116618 k( 16) = ( 0.0000000 0.6317447 0.6304692), wk = 0.0116618 k( 17) = ( 0.1428571 0.1547140 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.1547140 0.2101564), wk = 0.0116618 k( 19) = ( 0.1428571 0.1547140 0.4203128), wk = 0.0116618 k( 20) = ( 0.1428571 0.1547140 0.6304692), wk = 0.0116618 k( 21) = ( 0.1428571 0.3652956 -0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.3652956 0.2101564), wk = 0.0116618 k( 23) = ( 0.1428571 0.3652956 0.4203128), wk = 0.0116618 k( 24) = ( 0.1428571 0.3652956 0.6304692), wk = 0.0116618 k( 25) = ( 0.1428571 0.5758772 -0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.5758772 0.2101564), wk = 0.0116618 k( 27) = ( 0.1428571 0.5758772 0.4203128), wk = 0.0116618 k( 28) = ( 0.1428571 0.5758772 0.6304692), wk = 0.0116618 k( 29) = ( 0.1428571 0.7864587 -0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.7864587 0.2101564), wk = 0.0116618 k( 31) = ( 0.1428571 0.7864587 0.4203128), wk = 0.0116618 k( 32) = ( 0.1428571 0.7864587 0.6304692), wk = 0.0116618 k( 33) = ( 0.1428571 -0.4770307 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4770307 0.2101564), wk = 0.0116618 k( 35) = ( 0.1428571 -0.4770307 0.4203128), wk = 0.0116618 k( 36) = ( 0.1428571 -0.4770307 0.6304692), wk = 0.0116618 k( 37) = ( 0.1428571 -0.2664491 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2664491 0.2101564), wk = 0.0116618 k( 39) = ( 0.1428571 -0.2664491 0.4203128), wk = 0.0116618 k( 40) = ( 0.1428571 -0.2664491 0.6304692), wk = 0.0116618 k( 41) = ( 0.1428571 -0.0558675 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.0558675 0.2101564), wk = 0.0116618 k( 43) = ( 0.1428571 -0.0558675 0.4203128), wk = 0.0116618 k( 44) = ( 0.1428571 -0.0558675 0.6304692), wk = 0.0116618 k( 45) = ( 0.2857143 0.3094281 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.3094281 0.2101564), wk = 0.0116618 k( 47) = ( 0.2857143 0.3094281 0.4203128), wk = 0.0116618 k( 48) = ( 0.2857143 0.3094281 0.6304692), wk = 0.0116618 k( 49) = ( 0.2857143 0.5200096 -0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.5200096 0.2101564), wk = 0.0116618 k( 51) = ( 0.2857143 0.5200096 0.4203128), wk = 0.0116618 k( 52) = ( 0.2857143 0.5200096 0.6304692), wk = 0.0116618 k( 53) = ( 0.2857143 0.7305912 -0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.7305912 0.2101564), wk = 0.0116618 k( 55) = ( 0.2857143 0.7305912 0.4203128), wk = 0.0116618 k( 56) = ( 0.2857143 0.7305912 0.6304692), wk = 0.0116618 k( 57) = ( 0.2857143 0.9411728 -0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.9411728 0.2101564), wk = 0.0116618 k( 59) = ( 0.2857143 0.9411728 0.4203128), wk = 0.0116618 k( 60) = ( 0.2857143 0.9411728 0.6304692), wk = 0.0116618 k( 61) = ( 0.2857143 -0.3223166 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.3223166 0.2101564), wk = 0.0116618 k( 63) = ( 0.2857143 -0.3223166 0.4203128), wk = 0.0116618 k( 64) = ( 0.2857143 -0.3223166 0.6304692), wk = 0.0116618 k( 65) = ( 0.2857143 -0.1117351 -0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.1117351 0.2101564), wk = 0.0116618 k( 67) = ( 0.2857143 -0.1117351 0.4203128), wk = 0.0116618 k( 68) = ( 0.2857143 -0.1117351 0.6304692), wk = 0.0116618 k( 69) = ( 0.2857143 0.0988465 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 0.0988465 0.2101564), wk = 0.0116618 k( 71) = ( 0.2857143 0.0988465 0.4203128), wk = 0.0116618 k( 72) = ( 0.2857143 0.0988465 0.6304692), wk = 0.0116618 k( 73) = ( 0.4285714 0.4641421 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.4641421 0.2101564), wk = 0.0116618 k( 75) = ( 0.4285714 0.4641421 0.4203128), wk = 0.0116618 k( 76) = ( 0.4285714 0.4641421 0.6304692), wk = 0.0116618 k( 77) = ( 0.4285714 0.6747237 -0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.6747237 0.2101564), wk = 0.0116618 k( 79) = ( 0.4285714 0.6747237 0.4203128), wk = 0.0116618 k( 80) = ( 0.4285714 0.6747237 0.6304692), wk = 0.0116618 k( 81) = ( 0.4285714 0.8853052 -0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.8853052 0.2101564), wk = 0.0116618 k( 83) = ( 0.4285714 0.8853052 0.4203128), wk = 0.0116618 k( 84) = ( 0.4285714 0.8853052 0.6304692), wk = 0.0116618 k( 85) = ( 0.4285714 1.0958868 -0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 1.0958868 0.2101564), wk = 0.0116618 k( 87) = ( 0.4285714 1.0958868 0.4203128), wk = 0.0116618 k( 88) = ( 0.4285714 1.0958868 0.6304692), wk = 0.0116618 k( 89) = ( 0.4285714 -0.1676026 -0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.1676026 0.2101564), wk = 0.0116618 k( 91) = ( 0.4285714 -0.1676026 0.4203128), wk = 0.0116618 k( 92) = ( 0.4285714 -0.1676026 0.6304692), wk = 0.0116618 k( 93) = ( 0.4285714 0.0429790 -0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 0.0429790 0.2101564), wk = 0.0116618 k( 95) = ( 0.4285714 0.0429790 0.4203128), wk = 0.0116618 k( 96) = ( 0.4285714 0.0429790 0.6304692), wk = 0.0116618 k( 97) = ( 0.4285714 0.2535605 -0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 0.2535605 0.2101564), wk = 0.0116618 k( 99) = ( 0.4285714 0.2535605 0.4203128), wk = 0.0116618 k( 100) = ( 0.4285714 0.2535605 0.6304692), wk = 0.0116618 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0116618 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0116618 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0116618 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0116618 k( 11) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0116618 k( 12) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0116618 k( 13) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0116618 k( 15) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0116618 k( 16) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0116618 k( 17) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0116618 k( 19) = ( 0.1428571 -0.0000000 0.2857143), wk = 0.0116618 k( 20) = ( 0.1428571 -0.0000000 0.4285714), wk = 0.0116618 k( 21) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0116618 k( 23) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0116618 k( 24) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0116618 k( 25) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0116618 k( 27) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0116618 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0116618 k( 29) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0116618 k( 31) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0116618 k( 32) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0116618 k( 33) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0116618 k( 35) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0116618 k( 36) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0116618 k( 37) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0116618 k( 39) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0116618 k( 40) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0116618 k( 41) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0116618 k( 43) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0116618 k( 44) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0116618 k( 45) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 -0.0000000 0.1428571), wk = 0.0116618 k( 47) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0116618 k( 48) = ( 0.2857143 -0.0000000 0.4285714), wk = 0.0116618 k( 49) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0116618 k( 51) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0116618 k( 52) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0116618 k( 53) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0116618 k( 55) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0116618 k( 56) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0116618 k( 57) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0116618 k( 59) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0116618 k( 60) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0116618 k( 61) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0116618 k( 63) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0116618 k( 64) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0116618 k( 65) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0116618 k( 67) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0116618 k( 68) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0116618 k( 69) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0116618 k( 71) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0116618 k( 72) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0116618 k( 73) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0116618 k( 75) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0116618 k( 76) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0116618 k( 77) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0116618 k( 79) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0116618 k( 80) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0116618 k( 81) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0116618 k( 83) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0116618 k( 84) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0116618 k( 85) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0116618 k( 87) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0116618 k( 88) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0116618 k( 89) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0116618 k( 91) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0116618 k( 92) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0116618 k( 93) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0116618 k( 95) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0116618 k( 96) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0116618 k( 97) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0116618 k( 99) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0116618 k( 100) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0116618 Dense grid: 33897 G-vectors FFT dimensions: ( 54, 54, 36) Smooth grid: 18677 G-vectors FFT dimensions: ( 45, 45, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 140, 36) NL pseudopotentials 0.15 Mb ( 70, 136) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 944) G-vector shells 0.00 Mb ( 477) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 140, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) Arrays for rho mixing 0.36 Mb ( 2916, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 27.98919, renormalised to 28.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 30.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 6.2 total cpu time spent up to now is 22.8 secs total energy = -172.91857116 Ry Harris-Foulkes estimate = -172.95695478 Ry estimated scf accuracy < 0.07987264 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 5.1 total cpu time spent up to now is 30.8 secs total energy = -172.92677448 Ry Harris-Foulkes estimate = -172.95981290 Ry estimated scf accuracy < 0.06217392 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 3.3 total cpu time spent up to now is 36.9 secs total energy = -172.94261078 Ry Harris-Foulkes estimate = -172.94316520 Ry estimated scf accuracy < 0.00228158 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.15E-06, avg # of iterations = 6.6 total cpu time spent up to now is 47.2 secs total energy = -172.94370044 Ry Harris-Foulkes estimate = -172.94397790 Ry estimated scf accuracy < 0.00067795 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.42E-06, avg # of iterations = 3.9 total cpu time spent up to now is 53.3 secs total energy = -172.94365394 Ry Harris-Foulkes estimate = -172.94374214 Ry estimated scf accuracy < 0.00015056 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 5.38E-07, avg # of iterations = 4.7 total cpu time spent up to now is 62.7 secs total energy = -172.94375739 Ry Harris-Foulkes estimate = -172.94379544 Ry estimated scf accuracy < 0.00009646 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-07, avg # of iterations = 1.4 total cpu time spent up to now is 67.8 secs total energy = -172.94374710 Ry Harris-Foulkes estimate = -172.94376231 Ry estimated scf accuracy < 0.00002579 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-08, avg # of iterations = 4.0 total cpu time spent up to now is 76.4 secs total energy = -172.94376401 Ry Harris-Foulkes estimate = -172.94376800 Ry estimated scf accuracy < 0.00001054 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-08, avg # of iterations = 1.2 total cpu time spent up to now is 81.3 secs total energy = -172.94376316 Ry Harris-Foulkes estimate = -172.94376453 Ry estimated scf accuracy < 0.00000295 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 4.1 total cpu time spent up to now is 88.7 secs total energy = -172.94376478 Ry Harris-Foulkes estimate = -172.94376476 Ry estimated scf accuracy < 0.00000022 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-10, avg # of iterations = 3.7 total cpu time spent up to now is 95.2 secs total energy = -172.94376470 Ry Harris-Foulkes estimate = -172.94376484 Ry estimated scf accuracy < 0.00000032 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-10, avg # of iterations = 3.0 total cpu time spent up to now is 101.0 secs total energy = -172.94376472 Ry Harris-Foulkes estimate = -172.94376473 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-11, avg # of iterations = 4.2 total cpu time spent up to now is 109.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2323 PWs) bands (ev): -28.1570 -28.1570 -28.0141 -28.0141 -9.7156 -9.7156 -9.3638 -9.3638 -9.3478 -9.3478 -9.1941 -9.1941 -9.0006 -9.0006 -8.8874 -8.8874 0.3515 0.3515 5.9268 5.9268 9.0826 9.0826 9.8164 9.8164 9.8751 9.8751 10.7490 10.7490 12.8330 12.8330 13.9805 13.9805 14.9870 14.9871 15.6449 15.6449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2102 ( 2321 PWs) bands (ev): -28.1460 -28.1460 -28.0171 -28.0171 -9.6978 -9.6978 -9.3846 -9.3846 -9.3389 -9.3389 -9.2221 -9.2221 -9.0160 -9.0160 -8.9410 -8.9410 0.6081 0.6081 6.0192 6.0192 8.3953 8.3953 9.2792 9.2792 9.8478 9.8478 11.9971 11.9971 12.4674 12.4674 13.0178 13.0178 14.5860 14.5860 15.3239 15.3239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.4203 ( 2346 PWs) bands (ev): -28.1173 -28.1173 -28.0279 -28.0279 -9.6628 -9.6628 -9.4661 -9.4661 -9.3088 -9.3088 -9.2471 -9.2471 -9.0896 -9.0896 -9.0246 -9.0246 1.3445 1.3445 5.5007 5.5007 7.5716 7.5716 9.7421 9.7421 9.9661 9.9661 11.3625 11.3625 11.7607 11.7607 12.4495 12.4495 14.7583 14.7583 15.5616 15.5616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6305 ( 2338 PWs) bands (ev): -28.0813 -28.0813 -28.0493 -28.0493 -9.6306 -9.6306 -9.5662 -9.5662 -9.2780 -9.2780 -9.2281 -9.2281 -9.1522 -9.1522 -9.0965 -9.0965 2.4890 2.4890 3.9545 3.9545 8.3183 8.3183 9.4706 9.4706 10.2534 10.2534 10.8261 10.8261 10.9433 10.9433 11.6962 11.6962 16.0935 16.0941 16.1134 16.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2106-0.0000 ( 2326 PWs) bands (ev): -28.1482 -28.1482 -28.0188 -28.0188 -9.7115 -9.7115 -9.4565 -9.4565 -9.3064 -9.3064 -9.1918 -9.1918 -9.0186 -9.0186 -8.8941 -8.8941 0.5446 0.5446 6.0582 6.0582 8.4220 8.4220 9.8039 9.8039 10.1065 10.1065 10.8305 10.8305 13.1702 13.1702 13.5738 13.5738 14.3258 14.3258 14.5429 14.5429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2106 0.2102 ( 2337 PWs) bands (ev): -28.1379 -28.1379 -28.0211 -28.0211 -9.6957 -9.6957 -9.4568 -9.4568 -9.3185 -9.3185 -9.2170 -9.2170 -9.0433 -9.0433 -8.9337 -8.9337 0.7843 0.7843 6.1232 6.1232 8.3712 8.3712 8.7111 8.7111 10.1176 10.1176 11.5187 11.5187 12.6902 12.6902 13.1867 13.1867 14.4233 14.4233 14.7969 14.7969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4199 0.4199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2106 0.4203 ( 2335 PWs) bands (ev): -28.1110 -28.1110 -28.0301 -28.0301 -9.6664 -9.6664 -9.4985 -9.4985 -9.3316 -9.3316 -9.2323 -9.2323 -9.1189 -9.1189 -9.0045 -9.0045 1.4772 1.4772 5.5176 5.5176 7.6590 7.6590 9.2284 9.2284 10.0807 10.0807 11.3100 11.3100 11.4653 11.4653 12.6313 12.6313 15.2287 15.2287 15.5145 15.5145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9734 0.9734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2106 0.6305 ( 2335 PWs) bands (ev): -28.0778 -28.0778 -28.0488 -28.0488 -9.6424 -9.6424 -9.5844 -9.5844 -9.3099 -9.3099 -9.2103 -9.2103 -9.1736 -9.1736 -9.0761 -9.0761 2.5679 2.5679 3.9859 3.9859 8.3439 8.3439 9.3653 9.3653 9.9860 9.9860 10.6257 10.6257 11.1586 11.1586 11.8438 11.8438 15.9078 15.9078 16.2199 16.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4212-0.0000 ( 2335 PWs) bands (ev): -28.1252 -28.1252 -28.0326 -28.0326 -9.7176 -9.7176 -9.5919 -9.5919 -9.2859 -9.2859 -9.1681 -9.1681 -9.0501 -9.0501 -8.9139 -8.9139 0.9879 0.9879 6.3333 6.3333 7.7574 7.7574 9.6053 9.6053 10.0691 10.0691 10.7119 10.7119 12.8877 12.8877 13.4864 13.4864 14.3021 14.3021 14.4523 14.4523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2102 ( 2331 PWs) bands (ev): -28.1167 -28.1167 -28.0332 -28.0332 -9.7031 -9.7031 -9.5832 -9.5832 -9.3137 -9.3137 -9.1824 -9.1824 -9.0825 -9.0825 -8.9388 -8.9388 1.1903 1.1903 6.3302 6.3302 7.8986 7.8986 8.5893 8.5893 10.0800 10.0800 10.8008 10.8008 12.6457 12.6457 13.4885 13.4885 14.1451 14.1451 15.1040 15.1040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4203 ( 2330 PWs) bands (ev): -28.0950 -28.0950 -28.0370 -28.0370 -9.6810 -9.6810 -9.5839 -9.5839 -9.3623 -9.3623 -9.1918 -9.1918 -9.1552 -9.1552 -8.9952 -8.9952 1.7875 1.7875 5.5414 5.5414 7.8222 7.8222 8.6781 8.6781 9.8336 9.8336 10.7298 10.7298 11.7252 11.7252 12.7982 12.7982 15.4520 15.4520 15.9954 15.9954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6305 ( 2328 PWs) bands (ev): -28.0692 -28.0692 -28.0485 -28.0485 -9.6712 -9.6712 -9.6323 -9.6323 -9.3404 -9.3404 -9.2385 -9.2385 -9.1519 -9.1519 -9.0633 -9.0633 2.7581 2.7581 4.0637 4.0637 8.3614 8.3614 9.1213 9.1213 9.4932 9.4932 10.2552 10.2552 11.6197 11.6197 12.1614 12.1614 15.6843 15.6843 15.8785 15.8785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6317-0.0000 ( 2336 PWs) bands (ev): -28.0978 -28.0978 -28.0525 -28.0525 -9.7325 -9.7325 -9.7001 -9.7001 -9.2576 -9.2576 -9.1464 -9.1464 -9.0595 -9.0595 -8.9442 -8.9442 1.3529 1.3529 6.4739 6.4739 7.6650 7.6650 9.4188 9.4188 9.4546 9.4546 10.7509 10.7509 13.0108 13.0108 13.0386 13.0386 13.6016 13.6016 15.0981 15.0981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6317 0.2102 ( 2336 PWs) bands (ev): -28.0917 -28.0917 -28.0508 -28.0508 -9.7216 -9.7216 -9.6799 -9.6799 -9.3030 -9.3030 -9.1492 -9.1492 -9.0942 -9.0942 -8.9619 -8.9619 1.5277 1.5277 6.4267 6.4267 7.6755 7.6755 8.6945 8.6945 9.6139 9.6139 10.5624 10.5624 12.5932 12.5932 13.0194 13.0194 14.6444 14.6444 15.1470 15.1470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6317 0.4203 ( 2339 PWs) bands (ev): -28.0765 -28.0765 -28.0482 -28.0482 -9.7079 -9.7079 -9.6478 -9.6478 -9.3730 -9.3730 -9.1816 -9.1816 -9.1424 -9.1424 -9.0086 -9.0086 2.0528 2.0528 5.5341 5.5341 7.8453 7.8453 8.5605 8.5605 9.5167 9.5167 10.3997 10.3997 11.9260 11.9260 12.7248 12.7248 15.4567 15.4567 16.0800 16.0800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6317 0.6305 ( 2335 PWs) bands (ev): -28.0603 -28.0603 -28.0502 -28.0502 -9.7015 -9.7015 -9.6713 -9.6713 -9.3486 -9.3486 -9.2585 -9.2585 -9.1286 -9.1286 -9.0696 -9.0696 2.9278 2.9278 4.1326 4.1326 8.3160 8.3160 8.8991 8.8991 9.2011 9.2011 10.0110 10.0110 11.9274 11.9274 12.3497 12.3497 15.9140 15.9140 16.3039 16.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1547-0.0000 ( 2326 PWs) bands (ev): -28.1482 -28.1482 -28.0188 -28.0188 -9.7115 -9.7115 -9.4565 -9.4565 -9.3064 -9.3064 -9.1918 -9.1918 -9.0186 -9.0186 -8.8941 -8.8941 0.5446 0.5446 6.0582 6.0582 8.4220 8.4220 9.8039 9.8039 10.1065 10.1065 10.8305 10.8305 13.1702 13.1702 13.5738 13.5738 14.3258 14.3258 14.5429 14.5429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1547 0.2102 ( 2337 PWs) bands (ev): -28.1379 -28.1379 -28.0211 -28.0211 -9.6957 -9.6957 -9.4568 -9.4568 -9.3185 -9.3185 -9.2170 -9.2170 -9.0433 -9.0433 -8.9337 -8.9337 0.7843 0.7843 6.1232 6.1232 8.3712 8.3712 8.7111 8.7111 10.1176 10.1176 11.5187 11.5187 12.6902 12.6902 13.1867 13.1867 14.4233 14.4233 14.7969 14.7969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4199 0.4199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1547 0.4203 ( 2335 PWs) bands (ev): -28.1110 -28.1110 -28.0301 -28.0301 -9.6664 -9.6664 -9.4985 -9.4985 -9.3316 -9.3316 -9.2323 -9.2323 -9.1189 -9.1189 -9.0045 -9.0045 1.4772 1.4772 5.5176 5.5176 7.6590 7.6590 9.2284 9.2284 10.0807 10.0807 11.3100 11.3100 11.4653 11.4653 12.6313 12.6313 15.2287 15.2287 15.5145 15.5145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9734 0.9734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1547 0.6305 ( 2335 PWs) bands (ev): -28.0778 -28.0778 -28.0488 -28.0488 -9.6424 -9.6424 -9.5844 -9.5844 -9.3099 -9.3099 -9.2103 -9.2103 -9.1736 -9.1736 -9.0761 -9.0761 2.5679 2.5679 3.9859 3.9859 8.3439 8.3439 9.3653 9.3653 9.9860 9.9860 10.6257 10.6257 11.1586 11.1586 11.8438 11.8438 15.9078 15.9078 16.2199 16.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.3653-0.0000 ( 2332 PWs) bands (ev): -28.1296 -28.1296 -28.0281 -28.0281 -9.7246 -9.7246 -9.5735 -9.5735 -9.3032 -9.3032 -9.1787 -9.1787 -9.0421 -9.0421 -8.9000 -8.9000 0.9377 0.9377 6.6110 6.6110 7.3966 7.3966 9.6458 9.6458 10.3782 10.3782 10.4966 10.4966 12.7372 12.7372 13.5470 13.5470 14.1409 14.1409 14.8914 14.8914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3653 0.2102 ( 2338 PWs) bands (ev): -28.1207 -28.1207 -28.0292 -28.0292 -9.7071 -9.7071 -9.5673 -9.5673 -9.3178 -9.3178 -9.2012 -9.2012 -9.0720 -9.0720 -8.9336 -8.9336 1.1410 1.1410 6.5036 6.5036 7.6619 7.6619 8.6054 8.6054 10.3025 10.3025 10.6686 10.6686 12.6433 12.6433 13.5231 13.5231 14.0381 14.0381 15.2991 15.2991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3653 0.4203 ( 2315 PWs) bands (ev): -28.0977 -28.0977 -28.0343 -28.0343 -9.6762 -9.6762 -9.5739 -9.5739 -9.3464 -9.3464 -9.2190 -9.2190 -9.1434 -9.1434 -9.0068 -9.0068 1.7407 1.7407 5.5314 5.5314 8.0991 8.0991 8.3743 8.3743 9.9963 9.9963 10.7053 10.7053 11.7146 11.7146 12.7458 12.7458 15.6390 15.6390 15.9627 15.9627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3653 0.6305 ( 2338 PWs) bands (ev): -28.0702 -28.0702 -28.0475 -28.0475 -9.6589 -9.6589 -9.6222 -9.6222 -9.3180 -9.3180 -9.2384 -9.2384 -9.1685 -9.1685 -9.0900 -9.0900 2.7149 2.7149 4.0265 4.0265 8.5439 8.5439 9.1115 9.1115 9.5388 9.5388 10.2260 10.2260 11.5770 11.5770 12.0987 12.0987 15.6438 15.6438 15.9734 15.9734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5759-0.0000 ( 2322 PWs) bands (ev): -28.1032 -28.1032 -28.0471 -28.0471 -9.7576 -9.7576 -9.6613 -9.6613 -9.2782 -9.2782 -9.1545 -9.1545 -9.0572 -9.0572 -8.9283 -8.9283 1.3237 1.3237 6.7407 6.7407 7.2531 7.2531 9.4472 9.4472 9.7390 9.7390 10.5697 10.5697 13.0684 13.0684 13.1068 13.1068 13.8039 13.8039 14.5497 14.5497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5759 0.2102 ( 2327 PWs) bands (ev): -28.0965 -28.0965 -28.0459 -28.0459 -9.7354 -9.7354 -9.6554 -9.6554 -9.3097 -9.3097 -9.1621 -9.1621 -9.0905 -9.0905 -8.9538 -8.9538 1.4971 1.4971 6.6533 6.6533 7.3007 7.3007 8.7185 8.7185 9.9383 9.9383 10.4132 10.4132 12.4993 12.4993 13.2954 13.2954 14.5715 14.5715 14.8104 14.8104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5759 0.4203 ( 2341 PWs) bands (ev): -28.0799 -28.0799 -28.0448 -28.0448 -9.7000 -9.7000 -9.6495 -9.6495 -9.3642 -9.3642 -9.1751 -9.1751 -9.1552 -9.1552 -9.0152 -9.0152 2.0195 2.0195 5.5499 5.5499 7.8811 7.8811 8.3724 8.3724 9.7841 9.7841 10.3739 10.3739 11.9916 11.9916 12.7036 12.7036 15.4743 15.4743 15.7822 15.7822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5759 0.6305 ( 2336 PWs) bands (ev): -28.0615 -28.0615 -28.0490 -28.0490 -9.6941 -9.6941 -9.6680 -9.6680 -9.3421 -9.3421 -9.2393 -9.2393 -9.1502 -9.1502 -9.0829 -9.0829 2.8942 2.8942 4.1067 4.1067 8.4626 8.4626 8.7366 8.7366 9.3620 9.3620 9.9910 9.9910 12.0233 12.0233 12.3661 12.3661 15.5776 15.5776 16.1020 16.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7865-0.0000 ( 2334 PWs) bands (ev): -28.0883 -28.0883 -28.0620 -28.0620 -9.7707 -9.7707 -9.6617 -9.6617 -9.2452 -9.2452 -9.1581 -9.1581 -9.0484 -9.0484 -8.9600 -8.9600 1.3871 1.3871 6.5051 6.5051 7.4915 7.4915 9.3839 9.3839 9.7112 9.7112 10.7395 10.7395 12.9331 12.9331 13.1043 13.1043 13.5246 13.5246 15.3742 15.5604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7865 0.2102 ( 2331 PWs) bands (ev): -28.0831 -28.0831 -28.0594 -28.0594 -9.7459 -9.7459 -9.6591 -9.6591 -9.3017 -9.3017 -9.1554 -9.1554 -9.0766 -9.0766 -8.9742 -8.9742 1.5637 1.5637 6.4300 6.4300 7.6092 7.6092 8.5944 8.5944 9.8338 9.8338 10.5586 10.5586 12.5249 12.5249 13.0749 13.0749 14.3982 14.3982 15.2035 15.2035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7865 0.4203 ( 2335 PWs) bands (ev): -28.0706 -28.0706 -28.0541 -28.0541 -9.7072 -9.7072 -9.6575 -9.6575 -9.3871 -9.3871 -9.1825 -9.1825 -9.1204 -9.1204 -9.0089 -9.0089 2.0927 2.0927 5.5570 5.5570 7.8553 7.8553 8.3285 8.3285 9.6357 9.6357 10.4339 10.4339 12.0151 12.0151 12.7231 12.7231 14.8915 14.8915 16.2126 16.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7865 0.6305 ( 2340 PWs) bands (ev): -28.0581 -28.0581 -28.0523 -28.0523 -9.7089 -9.7089 -9.6730 -9.6730 -9.3814 -9.3814 -9.2440 -9.2440 -9.1282 -9.1282 -9.0447 -9.0447 2.9703 2.9703 4.1724 4.1724 8.2203 8.2203 8.6049 8.6049 9.3936 9.3936 10.0312 10.0312 12.0568 12.0568 12.4015 12.4015 15.5562 15.5562 16.1085 16.1085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4770 0.0000 ( 2328 PWs) bands (ev): -28.1131 -28.1131 -28.0446 -28.0446 -9.7221 -9.7221 -9.5979 -9.5979 -9.2546 -9.2546 -9.1595 -9.1595 -9.0586 -9.0586 -8.9471 -8.9471 1.1037 1.1037 6.0178 6.0178 8.1168 8.1168 9.5170 9.5170 9.9268 9.9268 10.9548 10.9548 13.0124 13.0124 13.5327 13.5327 13.5577 13.5577 15.0135 15.0834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4770 0.2102 ( 2331 PWs) bands (ev): -28.1058 -28.1058 -28.0440 -28.0440 -9.7048 -9.7048 -9.5993 -9.5993 -9.3070 -9.3070 -9.1621 -9.1621 -9.0837 -9.0837 -8.9573 -8.9573 1.3041 1.3041 6.0900 6.0900 8.1936 8.1936 8.4972 8.4972 9.9583 9.9583 10.9755 10.9755 12.6276 12.6276 13.2351 13.2351 14.4539 14.4539 15.1058 15.1058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4770 0.4203 ( 2336 PWs) bands (ev): -28.0874 -28.0874 -28.0445 -28.0445 -9.6857 -9.6857 -9.6127 -9.6127 -9.3866 -9.3866 -9.1879 -9.1879 -9.1199 -9.1199 -8.9837 -8.9837 1.8965 1.8965 5.5734 5.5734 7.5304 7.5304 8.8245 8.8245 9.6935 9.6935 10.8087 10.8087 11.8303 11.8303 12.9269 12.9269 14.8299 14.8299 15.7387 15.7387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4770 0.6305 ( 2329 PWs) bands (ev): -28.0664 -28.0664 -28.0511 -28.0511 -9.6963 -9.6963 -9.6545 -9.6545 -9.3785 -9.3785 -9.2431 -9.2431 -9.1107 -9.1107 -9.0187 -9.0187 2.8601 2.8601 4.1543 4.1543 8.0360 8.0360 8.7989 8.7989 9.6515 9.6515 10.3126 10.3126 11.8562 11.8562 12.3880 12.3880 15.0699 15.0699 15.5043 15.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2664 0.0000 ( 2337 PWs) bands (ev): -28.1388 -28.1388 -28.0283 -28.0283 -9.6898 -9.6898 -9.4879 -9.4879 -9.2786 -9.2786 -9.1784 -9.1784 -9.0397 -9.0397 -8.9223 -8.9223 0.6920 0.6920 5.7102 5.7102 8.8607 8.8607 9.7240 9.7240 9.9759 9.9759 10.9907 10.9907 12.8620 12.8620 13.8243 13.8243 14.3142 14.3142 14.8353 14.8353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2664 0.2102 ( 2338 PWs) bands (ev): -28.1293 -28.1293 -28.0297 -28.0297 -9.6831 -9.6831 -9.4929 -9.4929 -9.3036 -9.3036 -9.1945 -9.1945 -9.0656 -9.0656 -8.9399 -8.9399 0.9230 0.9230 5.8623 5.8623 8.2371 8.2371 9.1350 9.1350 10.0425 10.0425 11.4685 11.4685 12.7067 12.7067 13.5536 13.5536 14.0557 14.0557 14.7347 14.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9666 0.9666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2664 0.4203 ( 2331 PWs) bands (ev): -28.1050 -28.1050 -28.0359 -28.0359 -9.6802 -9.6802 -9.5400 -9.5400 -9.3400 -9.3400 -9.2043 -9.2043 -9.1185 -9.1185 -8.9773 -8.9773 1.5953 1.5953 5.5659 5.5659 7.2529 7.2529 9.5690 9.5690 9.9302 9.9302 11.2911 11.2911 11.5698 11.5698 13.0377 13.0377 14.7498 14.7498 15.2942 15.2942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0166 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2664 0.6305 ( 2328 PWs) bands (ev): -28.0755 -28.0755 -28.0508 -28.0508 -9.6812 -9.6812 -9.6286 -9.6286 -9.3230 -9.3230 -9.2252 -9.2252 -9.1145 -9.1145 -9.0274 -9.0274 2.6637 2.6637 4.0676 4.0676 7.9831 7.9831 9.0933 9.0933 10.1155 10.1155 10.7201 10.7201 11.4855 11.4855 12.2053 12.2053 15.2157 15.2157 15.5105 15.5105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8925 0.8925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0559 0.0000 ( 2328 PWs) bands (ev): -28.1519 -28.1519 -28.0192 -28.0192 -9.6998 -9.6998 -9.4044 -9.4044 -9.3113 -9.3113 -9.1880 -9.1880 -9.0143 -9.0143 -8.9036 -8.9036 0.4431 0.4431 5.7277 5.7277 9.2651 9.2651 9.8339 9.8339 9.8663 9.8663 10.8693 10.8693 12.5711 12.5711 14.0610 14.0610 14.9615 14.9615 15.3261 15.9641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0559 0.2102 ( 2338 PWs) bands (ev): -28.1414 -28.1414 -28.0217 -28.0217 -9.6897 -9.6897 -9.4182 -9.4182 -9.3127 -9.3127 -9.2148 -9.2148 -9.0377 -9.0377 -8.9374 -8.9374 0.6933 0.6933 5.8734 5.8734 8.2614 8.2614 9.5544 9.5544 9.9077 9.9077 11.7489 11.7489 12.7475 12.7475 13.0803 13.0803 14.3961 14.3961 15.3732 15.3736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.0559 0.4203 ( 2331 PWs) bands (ev): -28.1140 -28.1140 -28.0310 -28.0310 -9.6751 -9.6751 -9.4928 -9.4928 -9.3006 -9.3006 -9.2357 -9.2357 -9.1054 -9.1054 -8.9942 -8.9942 1.4143 1.4143 5.5332 5.5332 7.3090 7.3090 9.8828 9.8828 10.0443 10.0443 11.2639 11.2639 11.8292 11.8292 12.7583 12.7583 14.5897 14.5897 15.1458 15.1459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0559 0.6305 ( 2340 PWs) bands (ev): -28.0800 -28.0800 -28.0504 -28.0504 -9.6597 -9.6597 -9.5976 -9.5976 -9.2763 -9.2763 -9.2331 -9.2331 -9.1251 -9.1251 -9.0615 -9.0615 2.5422 2.5422 3.9982 3.9982 8.0949 8.0949 9.2997 9.2997 10.3391 10.3391 10.9059 10.9059 11.1687 11.1687 11.9248 11.9248 15.5247 15.5247 15.8324 15.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.3094-0.0000 ( 2335 PWs) bands (ev): -28.1252 -28.1252 -28.0326 -28.0326 -9.7176 -9.7176 -9.5919 -9.5919 -9.2859 -9.2859 -9.1681 -9.1681 -9.0501 -9.0501 -8.9139 -8.9139 0.9879 0.9879 6.3333 6.3333 7.7574 7.7574 9.6053 9.6053 10.0691 10.0691 10.7119 10.7119 12.8877 12.8877 13.4864 13.4864 14.3021 14.3021 14.4523 14.4523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3094 0.2102 ( 2331 PWs) bands (ev): -28.1167 -28.1167 -28.0332 -28.0332 -9.7031 -9.7031 -9.5832 -9.5832 -9.3137 -9.3137 -9.1824 -9.1824 -9.0825 -9.0825 -8.9388 -8.9388 1.1903 1.1903 6.3302 6.3302 7.8986 7.8986 8.5893 8.5893 10.0800 10.0800 10.8008 10.8008 12.6457 12.6457 13.4885 13.4885 14.1451 14.1451 15.1040 15.1040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3094 0.4203 ( 2330 PWs) bands (ev): -28.0950 -28.0950 -28.0370 -28.0370 -9.6810 -9.6810 -9.5839 -9.5839 -9.3623 -9.3623 -9.1918 -9.1918 -9.1552 -9.1552 -8.9952 -8.9952 1.7875 1.7875 5.5414 5.5414 7.8222 7.8222 8.6781 8.6781 9.8336 9.8336 10.7298 10.7298 11.7252 11.7252 12.7982 12.7982 15.4520 15.4520 15.9954 15.9954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3094 0.6305 ( 2328 PWs) bands (ev): -28.0692 -28.0692 -28.0485 -28.0485 -9.6712 -9.6712 -9.6323 -9.6323 -9.3404 -9.3404 -9.2385 -9.2385 -9.1519 -9.1519 -9.0633 -9.0633 2.7581 2.7581 4.0637 4.0637 8.3614 8.3614 9.1213 9.1213 9.4932 9.4932 10.2552 10.2552 11.6197 11.6197 12.1614 12.1614 15.6843 15.6843 15.8785 15.8785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5200-0.0000 ( 2322 PWs) bands (ev): -28.1032 -28.1032 -28.0471 -28.0471 -9.7576 -9.7576 -9.6613 -9.6613 -9.2782 -9.2782 -9.1545 -9.1545 -9.0572 -9.0572 -8.9283 -8.9283 1.3237 1.3237 6.7407 6.7407 7.2531 7.2531 9.4472 9.4472 9.7390 9.7390 10.5697 10.5697 13.0684 13.0684 13.1068 13.1068 13.8039 13.8039 14.5497 14.5497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5200 0.2102 ( 2327 PWs) bands (ev): -28.0965 -28.0965 -28.0459 -28.0459 -9.7354 -9.7354 -9.6554 -9.6554 -9.3097 -9.3097 -9.1621 -9.1621 -9.0905 -9.0905 -8.9538 -8.9538 1.4971 1.4971 6.6533 6.6533 7.3007 7.3007 8.7185 8.7185 9.9383 9.9383 10.4132 10.4132 12.4993 12.4993 13.2954 13.2954 14.5715 14.5715 14.8104 14.8104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5200 0.4203 ( 2341 PWs) bands (ev): -28.0799 -28.0799 -28.0448 -28.0448 -9.7000 -9.7000 -9.6495 -9.6495 -9.3642 -9.3642 -9.1751 -9.1751 -9.1552 -9.1552 -9.0152 -9.0152 2.0195 2.0195 5.5499 5.5499 7.8811 7.8811 8.3724 8.3724 9.7841 9.7841 10.3739 10.3739 11.9916 11.9916 12.7036 12.7036 15.4743 15.4743 15.7822 15.7822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5200 0.6305 ( 2336 PWs) bands (ev): -28.0615 -28.0615 -28.0490 -28.0490 -9.6941 -9.6941 -9.6680 -9.6680 -9.3421 -9.3421 -9.2393 -9.2393 -9.1502 -9.1502 -9.0829 -9.0829 2.8942 2.8942 4.1067 4.1067 8.4626 8.4626 8.7366 8.7366 9.3620 9.3620 9.9910 9.9910 12.0233 12.0233 12.3661 12.3661 15.5776 15.5776 16.1020 16.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7306-0.0000 ( 2330 PWs) bands (ev): -28.0798 -28.0798 -28.0705 -28.0705 -9.7912 -9.7912 -9.6349 -9.6349 -9.2451 -9.2451 -9.1685 -9.1685 -9.0411 -9.0411 -8.9647 -8.9647 1.4014 1.4014 6.6828 6.6828 7.1662 7.1662 9.3664 9.3664 10.1382 10.1382 10.5112 10.5112 12.9897 12.9897 13.1872 13.1872 13.4807 13.4807 15.1120 15.1120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7306 0.2102 ( 2322 PWs) bands (ev): -28.0754 -28.0754 -28.0670 -28.0670 -9.7613 -9.7613 -9.6416 -9.6416 -9.3048 -9.3048 -9.1605 -9.1605 -9.0652 -9.0652 -8.9807 -8.9807 1.5788 1.5788 6.5292 6.5292 7.3909 7.3909 8.5631 8.5631 10.2873 10.2873 10.3219 10.3219 12.4051 12.4051 13.4698 13.4698 13.8624 13.8624 15.2185 15.2185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7306 0.4203 ( 2335 PWs) bands (ev): -28.0652 -28.0652 -28.0594 -28.0594 -9.7025 -9.7025 -9.6665 -9.6665 -9.3950 -9.3950 -9.1793 -9.1793 -9.1089 -9.1089 -9.0125 -9.0125 2.1098 2.1098 5.5845 5.5845 7.9574 7.9574 8.0286 8.0286 9.7939 9.7939 10.4519 10.4519 12.1654 12.1654 12.6704 12.6704 14.5746 14.5746 16.0483 16.0483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7306 0.6305 ( 2337 PWs) bands (ev): -28.0562 -28.0562 -28.0541 -28.0541 -9.7116 -9.7116 -9.6726 -9.6726 -9.3987 -9.3987 -9.2337 -9.2337 -9.1307 -9.1307 -9.0336 -9.0336 2.9894 2.9894 4.1932 4.1932 8.2075 8.2075 8.4154 8.4154 9.5011 9.5011 10.0392 10.0392 12.2605 12.2605 12.4010 12.4010 15.2614 15.2614 15.8388 15.8388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9412-0.0000 ( 2335 PWs) bands (ev): -28.0988 -28.0988 -28.0590 -28.0590 -9.7433 -9.7433 -9.5727 -9.5727 -9.2289 -9.2289 -9.1801 -9.1801 -9.0464 -9.0464 -8.9785 -8.9785 1.1993 1.1993 5.8687 5.8687 8.0856 8.0856 9.4489 9.4489 10.2410 10.2410 11.1582 11.1582 12.5348 12.5348 13.6060 13.6060 13.6726 13.6726 14.8504 14.8504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9412 0.2102 ( 2326 PWs) bands (ev): -28.0929 -28.0929 -28.0569 -28.0569 -9.7188 -9.7188 -9.5913 -9.5913 -9.3098 -9.3098 -9.1637 -9.1637 -9.0534 -9.0534 -8.9857 -8.9857 1.3986 1.3986 5.9688 5.9688 8.2478 8.2478 8.3510 8.3510 10.1834 10.1834 11.1497 11.1497 12.2970 12.2970 13.4675 13.4675 14.1820 14.1820 15.1005 15.1005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9412 0.4203 ( 2329 PWs) bands (ev): -28.0783 -28.0783 -28.0534 -28.0534 -9.6812 -9.6812 -9.6419 -9.6419 -9.4064 -9.4064 -9.1919 -9.1919 -9.0709 -9.0709 -8.9897 -8.9897 1.9880 1.9880 5.6107 5.6107 7.3619 7.3619 8.6303 8.6303 9.8256 9.8256 10.9036 10.9036 12.0620 12.0620 13.1027 13.1027 13.9845 13.9845 15.8211 15.8211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9412 0.6305 ( 2331 PWs) bands (ev): -28.0631 -28.0631 -28.0542 -28.0542 -9.7141 -9.7141 -9.6718 -9.6718 -9.4032 -9.4032 -9.2461 -9.2461 -9.0794 -9.0794 -8.9906 -8.9906 2.9476 2.9476 4.2351 4.2351 7.8010 7.8010 8.4957 8.4957 9.7888 9.7888 10.3567 10.3567 12.2901 12.2901 12.6749 12.6749 14.2716 14.2716 14.9823 14.9823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3223 0.0000 ( 2335 PWs) bands (ev): -28.1239 -28.1239 -28.0432 -28.0432 -9.6639 -9.6639 -9.5098 -9.5098 -9.2539 -9.2539 -9.1675 -9.1675 -9.0667 -9.0667 -8.9566 -8.9566 0.8905 0.8905 5.3458 5.3458 9.2255 9.2255 9.6298 9.6298 9.9614 9.9614 11.3067 11.3067 12.3931 12.3931 14.0739 14.0739 14.4607 14.4607 14.8364 14.8364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3223 0.2102 ( 2334 PWs) bands (ev): -28.1159 -28.1159 -28.0431 -28.0431 -9.6625 -9.6625 -9.5311 -9.5311 -9.3024 -9.3024 -9.1717 -9.1717 -9.0680 -9.0680 -8.9619 -8.9619 1.1099 1.1099 5.5562 5.5562 8.2089 8.2089 9.3854 9.3854 10.0424 10.0424 11.5717 11.5717 12.5408 12.5408 13.7327 13.7327 14.1370 14.1370 14.7749 14.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3223 0.4203 ( 2320 PWs) bands (ev): -28.0956 -28.0956 -28.0451 -28.0451 -9.6857 -9.6857 -9.5961 -9.5961 -9.3560 -9.3560 -9.1928 -9.1928 -9.0695 -9.0695 -8.9700 -8.9700 1.7542 1.7542 5.6178 5.6178 6.8731 6.8731 9.6168 9.6168 9.9153 9.9153 11.4632 11.4632 11.7529 11.7529 13.4670 13.4670 14.2565 14.2565 15.1777 15.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9771 0.9771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3223 0.6305 ( 2325 PWs) bands (ev): -28.0720 -28.0720 -28.0540 -28.0540 -9.7197 -9.7197 -9.6806 -9.6806 -9.3346 -9.3346 -9.2312 -9.2312 -9.0536 -9.0536 -8.9843 -8.9843 2.7930 2.7930 4.1788 4.1788 7.5914 7.5914 8.7397 8.7397 10.2789 10.2789 10.8498 10.8498 12.0669 12.0669 12.8122 12.8122 14.2452 14.2452 14.5533 14.5533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1117-0.0000 ( 2330 PWs) bands (ev): -28.1386 -28.1386 -28.0326 -28.0326 -9.6577 -9.6577 -9.4505 -9.4505 -9.2793 -9.2793 -9.1732 -9.1732 -9.0503 -9.0503 -8.9367 -8.9367 0.6636 0.6636 5.3153 5.3153 9.6555 9.6555 9.7460 9.7460 9.9860 9.9860 11.0431 11.0431 12.1894 12.1894 14.2791 14.2791 15.0432 15.0432 15.5098 15.5100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1117 0.2102 ( 2337 PWs) bands (ev): -28.1294 -28.1294 -28.0337 -28.0337 -9.6643 -9.6643 -9.4713 -9.4713 -9.2932 -9.2932 -9.1930 -9.1930 -9.0641 -9.0641 -8.9461 -8.9461 0.8983 0.8983 5.5360 5.5360 8.1643 8.1643 9.9104 9.9104 10.0545 10.0545 11.4614 11.4614 13.1043 13.1043 13.2292 13.2292 14.2113 14.2113 14.6510 14.6510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9799 0.9799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1117 0.4203 ( 2321 PWs) bands (ev): -28.1055 -28.1055 -28.0392 -28.0392 -9.6922 -9.6922 -9.5537 -9.5537 -9.3084 -9.3084 -9.2074 -9.2074 -9.0858 -9.0858 -8.9674 -8.9674 1.5817 1.5817 5.5999 5.5999 6.8389 6.8389 9.9149 9.9149 10.2429 10.2429 11.3289 11.3289 11.9926 11.9926 13.2610 13.2610 14.3832 14.3832 14.7110 14.7110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1117 0.6305 ( 2335 PWs) bands (ev): -28.0769 -28.0769 -28.0532 -28.0532 -9.7115 -9.7115 -9.6621 -9.6621 -9.2806 -9.2806 -9.2346 -9.2346 -9.0601 -9.0601 -9.0080 -9.0080 2.6693 2.6693 4.1029 4.1029 7.6621 7.6621 8.9397 8.9397 10.5601 10.5601 11.1059 11.1059 11.6772 11.6772 12.4596 12.4596 14.6581 14.6581 15.3729 15.3730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0988-0.0000 ( 2337 PWs) bands (ev): -28.1388 -28.1388 -28.0283 -28.0283 -9.6898 -9.6898 -9.4879 -9.4879 -9.2786 -9.2786 -9.1784 -9.1784 -9.0397 -9.0397 -8.9223 -8.9223 0.6920 0.6920 5.7102 5.7102 8.8607 8.8607 9.7240 9.7240 9.9759 9.9759 10.9907 10.9907 12.8620 12.8620 13.8243 13.8243 14.3142 14.3142 14.8353 14.8353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0988 0.2102 ( 2338 PWs) bands (ev): -28.1293 -28.1293 -28.0297 -28.0297 -9.6831 -9.6831 -9.4929 -9.4929 -9.3036 -9.3036 -9.1945 -9.1945 -9.0656 -9.0656 -8.9399 -8.9399 0.9230 0.9230 5.8623 5.8623 8.2371 8.2371 9.1350 9.1350 10.0425 10.0425 11.4685 11.4685 12.7067 12.7067 13.5536 13.5536 14.0557 14.0557 14.7347 14.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9666 0.9666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0988 0.4203 ( 2331 PWs) bands (ev): -28.1050 -28.1050 -28.0359 -28.0359 -9.6802 -9.6802 -9.5400 -9.5400 -9.3400 -9.3400 -9.2043 -9.2043 -9.1185 -9.1185 -8.9773 -8.9773 1.5953 1.5953 5.5659 5.5659 7.2529 7.2529 9.5690 9.5690 9.9302 9.9302 11.2911 11.2911 11.5698 11.5698 13.0377 13.0377 14.7498 14.7498 15.2941 15.2942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0166 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0988 0.6305 ( 2328 PWs) bands (ev): -28.0755 -28.0755 -28.0508 -28.0508 -9.6812 -9.6812 -9.6286 -9.6286 -9.3230 -9.3230 -9.2252 -9.2252 -9.1145 -9.1145 -9.0274 -9.0274 2.6637 2.6637 4.0676 4.0676 7.9831 7.9831 9.0933 9.0933 10.1155 10.1155 10.7201 10.7201 11.4855 11.4855 12.2053 12.2053 15.2157 15.2157 15.5105 15.5105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8925 0.8925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4641-0.0000 ( 2336 PWs) bands (ev): -28.0978 -28.0978 -28.0525 -28.0525 -9.7325 -9.7325 -9.7001 -9.7001 -9.2576 -9.2576 -9.1464 -9.1464 -9.0595 -9.0595 -8.9442 -8.9442 1.3529 1.3529 6.4739 6.4739 7.6650 7.6650 9.4188 9.4188 9.4546 9.4546 10.7509 10.7509 13.0108 13.0108 13.0386 13.0386 13.6016 13.6016 15.0981 15.0981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4641 0.2102 ( 2336 PWs) bands (ev): -28.0917 -28.0917 -28.0508 -28.0508 -9.7216 -9.7216 -9.6799 -9.6799 -9.3030 -9.3030 -9.1492 -9.1492 -9.0942 -9.0942 -8.9619 -8.9619 1.5277 1.5277 6.4267 6.4267 7.6755 7.6755 8.6945 8.6945 9.6139 9.6139 10.5624 10.5624 12.5932 12.5932 13.0194 13.0194 14.6444 14.6444 15.1470 15.1470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4641 0.4203 ( 2339 PWs) bands (ev): -28.0765 -28.0765 -28.0482 -28.0482 -9.7079 -9.7079 -9.6478 -9.6478 -9.3730 -9.3730 -9.1816 -9.1816 -9.1424 -9.1424 -9.0086 -9.0086 2.0528 2.0528 5.5341 5.5341 7.8453 7.8453 8.5605 8.5605 9.5167 9.5167 10.3997 10.3997 11.9260 11.9260 12.7248 12.7248 15.4567 15.4567 16.0800 16.0800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4641 0.6305 ( 2335 PWs) bands (ev): -28.0603 -28.0603 -28.0502 -28.0502 -9.7015 -9.7015 -9.6713 -9.6713 -9.3486 -9.3486 -9.2585 -9.2585 -9.1286 -9.1286 -9.0696 -9.0696 2.9278 2.9278 4.1326 4.1326 8.3160 8.3160 8.8991 8.8991 9.2011 9.2011 10.0110 10.0110 11.9274 11.9274 12.3497 12.3497 15.9140 15.9140 16.3039 16.3040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6747-0.0000 ( 2334 PWs) bands (ev): -28.0883 -28.0883 -28.0620 -28.0620 -9.7707 -9.7707 -9.6617 -9.6617 -9.2452 -9.2452 -9.1581 -9.1581 -9.0484 -9.0484 -8.9600 -8.9600 1.3871 1.3871 6.5051 6.5051 7.4915 7.4915 9.3839 9.3839 9.7112 9.7112 10.7395 10.7395 12.9331 12.9331 13.1043 13.1043 13.5246 13.5246 15.3742 15.3742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6747 0.2102 ( 2331 PWs) bands (ev): -28.0831 -28.0831 -28.0594 -28.0594 -9.7459 -9.7459 -9.6591 -9.6591 -9.3017 -9.3017 -9.1554 -9.1554 -9.0766 -9.0766 -8.9742 -8.9742 1.5637 1.5637 6.4300 6.4300 7.6092 7.6092 8.5944 8.5944 9.8338 9.8338 10.5586 10.5586 12.5249 12.5249 13.0749 13.0749 14.3982 14.3982 15.2035 15.2035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6747 0.4203 ( 2335 PWs) bands (ev): -28.0706 -28.0706 -28.0541 -28.0541 -9.7072 -9.7072 -9.6575 -9.6575 -9.3871 -9.3871 -9.1825 -9.1825 -9.1204 -9.1204 -9.0089 -9.0089 2.0927 2.0927 5.5570 5.5570 7.8553 7.8553 8.3285 8.3285 9.6357 9.6357 10.4339 10.4339 12.0151 12.0151 12.7231 12.7231 14.8915 14.8915 16.2126 16.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6747 0.6305 ( 2340 PWs) bands (ev): -28.0581 -28.0581 -28.0523 -28.0523 -9.7089 -9.7089 -9.6730 -9.6730 -9.3814 -9.3814 -9.2440 -9.2440 -9.1282 -9.1282 -9.0447 -9.0447 2.9703 2.9703 4.1724 4.1724 8.2203 8.2203 8.6049 8.6049 9.3936 9.3936 10.0312 10.0312 12.0568 12.0568 12.4015 12.4015 15.5562 15.5562 16.1085 16.1085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8853-0.0000 ( 2335 PWs) bands (ev): -28.0988 -28.0988 -28.0590 -28.0590 -9.7433 -9.7433 -9.5727 -9.5727 -9.2289 -9.2289 -9.1801 -9.1801 -9.0464 -9.0464 -8.9785 -8.9785 1.1993 1.1993 5.8687 5.8687 8.0856 8.0856 9.4489 9.4489 10.2410 10.2410 11.1582 11.1582 12.5348 12.5348 13.6060 13.6060 13.6726 13.6726 14.8504 14.8504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8853 0.2102 ( 2326 PWs) bands (ev): -28.0929 -28.0929 -28.0569 -28.0569 -9.7188 -9.7188 -9.5913 -9.5913 -9.3098 -9.3098 -9.1637 -9.1637 -9.0534 -9.0534 -8.9857 -8.9857 1.3986 1.3986 5.9688 5.9688 8.2478 8.2478 8.3510 8.3510 10.1834 10.1834 11.1497 11.1497 12.2970 12.2970 13.4675 13.4675 14.1820 14.1820 15.1004 15.1005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8853 0.4203 ( 2329 PWs) bands (ev): -28.0783 -28.0783 -28.0534 -28.0534 -9.6812 -9.6812 -9.6419 -9.6419 -9.4064 -9.4064 -9.1919 -9.1919 -9.0709 -9.0709 -8.9897 -8.9897 1.9880 1.9880 5.6107 5.6107 7.3619 7.3619 8.6303 8.6303 9.8256 9.8256 10.9036 10.9036 12.0620 12.0620 13.1027 13.1027 13.9845 13.9845 15.8211 15.8211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8853 0.6305 ( 2331 PWs) bands (ev): -28.0631 -28.0631 -28.0542 -28.0542 -9.7141 -9.7141 -9.6718 -9.6718 -9.4032 -9.4032 -9.2461 -9.2461 -9.0794 -9.0794 -8.9906 -8.9906 2.9476 2.9476 4.2351 4.2351 7.8010 7.8010 8.4957 8.4957 9.7888 9.7888 10.3567 10.3567 12.2901 12.2901 12.6749 12.6749 14.2716 14.2716 14.9823 14.9823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0959-0.0000 ( 2352 PWs) bands (ev): -28.1151 -28.1151 -28.0521 -28.0521 -9.6544 -9.6544 -9.5126 -9.5126 -9.2484 -9.2484 -9.1619 -9.1619 -9.0797 -9.0797 -8.9714 -8.9714 0.9854 0.9854 5.1947 5.1947 9.2597 9.2597 9.5897 9.5897 10.0993 10.0993 11.7748 11.7748 11.8240 11.8240 14.1343 14.1343 14.5658 14.5658 14.6912 14.6912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 1.0959 0.2102 ( 2326 PWs) bands (ev): -28.1079 -28.1079 -28.0511 -28.0511 -9.6503 -9.6503 -9.5479 -9.5479 -9.3091 -9.3091 -9.1614 -9.1614 -9.0564 -9.0564 -8.9802 -8.9802 1.1990 1.1990 5.4223 5.4223 8.2122 8.2122 9.3914 9.3914 10.1218 10.1218 11.7622 11.7622 12.2614 12.2614 13.9161 13.9161 14.2367 14.2367 14.8028 14.8028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 1.0959 0.4203 ( 2326 PWs) bands (ev): -28.0900 -28.0900 -28.0506 -28.0506 -9.6792 -9.6792 -9.6281 -9.6281 -9.3648 -9.3648 -9.1892 -9.1892 -9.0319 -9.0319 -8.9816 -8.9816 1.8299 1.8299 5.6330 5.6330 6.7332 6.7332 9.4978 9.4978 10.0001 10.0001 11.6440 11.6440 11.8231 11.8231 13.6312 13.6312 14.0288 14.0288 15.1429 15.1430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4286 1.0959 0.6305 ( 2324 PWs) bands (ev): -28.0700 -28.0700 -28.0559 -28.0559 -9.7334 -9.7334 -9.7037 -9.7037 -9.3390 -9.3390 -9.2323 -9.2323 -9.0282 -9.0282 -8.9693 -8.9693 2.8546 2.8546 4.2324 4.2324 7.4275 7.4275 8.5840 8.5840 10.3482 10.3482 10.9121 10.9121 12.5703 12.5703 13.4478 13.4478 13.5408 13.5408 13.8493 13.8493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1676-0.0000 ( 2356 PWs) bands (ev): -28.1248 -28.1248 -28.0465 -28.0465 -9.6100 -9.6100 -9.4886 -9.4886 -9.2709 -9.2709 -9.1430 -9.1430 -9.0970 -9.0970 -8.9598 -8.9598 0.8595 0.8595 4.9988 4.9988 9.6771 9.6771 9.9612 9.9612 10.0910 10.0910 11.1666 11.1666 11.8709 11.8709 14.5600 14.5600 14.8491 14.8492 15.1248 15.1249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1676 0.2102 ( 2337 PWs) bands (ev): -28.1169 -28.1169 -28.0462 -28.0462 -9.6271 -9.6271 -9.5228 -9.5228 -9.3000 -9.3000 -9.1640 -9.1640 -9.0687 -9.0687 -8.9664 -8.9664 1.0798 1.0798 5.2559 5.2559 8.1665 8.1665 10.0451 10.0451 10.1875 10.1875 11.2971 11.2971 13.2795 13.2795 13.3502 13.3502 14.2893 14.2893 14.5081 14.5081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1676 0.4203 ( 2322 PWs) bands (ev): -28.0968 -28.0968 -28.0478 -28.0478 -9.6910 -9.6910 -9.6116 -9.6116 -9.3220 -9.3220 -9.1909 -9.1909 -9.0356 -9.0356 -8.9727 -8.9727 1.7289 1.7289 5.6311 5.6311 6.5425 6.5425 9.7832 9.7832 10.4364 10.4364 11.4543 11.4543 12.1282 12.1282 13.8881 13.8881 13.9005 13.9005 14.7749 14.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9880 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1676 0.6305 ( 2322 PWs) bands (ev): -28.0736 -28.0736 -28.0561 -28.0561 -9.7425 -9.7425 -9.7115 -9.7115 -9.2858 -9.2858 -9.2326 -9.2326 -9.0050 -9.0050 -8.9823 -8.9823 2.7804 2.7804 4.1943 4.1943 7.3512 7.3512 8.6675 8.6675 10.7808 10.7808 11.2935 11.2935 12.1207 12.1207 13.0750 13.0750 14.0861 14.0861 14.6946 14.6946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0430-0.0000 ( 2335 PWs) bands (ev): -28.1239 -28.1239 -28.0432 -28.0432 -9.6639 -9.6639 -9.5098 -9.5098 -9.2539 -9.2539 -9.1675 -9.1675 -9.0667 -9.0667 -8.9566 -8.9566 0.8905 0.8905 5.3458 5.3458 9.2255 9.2255 9.6298 9.6298 9.9614 9.9614 11.3067 11.3067 12.3931 12.3931 14.0739 14.0739 14.4607 14.4607 14.8364 14.8364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0430 0.2102 ( 2334 PWs) bands (ev): -28.1159 -28.1159 -28.0431 -28.0431 -9.6625 -9.6625 -9.5311 -9.5311 -9.3024 -9.3024 -9.1717 -9.1717 -9.0680 -9.0680 -8.9619 -8.9619 1.1099 1.1099 5.5562 5.5562 8.2089 8.2089 9.3854 9.3854 10.0424 10.0424 11.5717 11.5717 12.5408 12.5408 13.7327 13.7327 14.1370 14.1370 14.7749 14.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0430 0.4203 ( 2320 PWs) bands (ev): -28.0956 -28.0956 -28.0451 -28.0451 -9.6857 -9.6857 -9.5961 -9.5961 -9.3560 -9.3560 -9.1928 -9.1928 -9.0695 -9.0695 -8.9700 -8.9700 1.7542 1.7542 5.6178 5.6178 6.8731 6.8731 9.6168 9.6168 9.9153 9.9153 11.4632 11.4632 11.7529 11.7529 13.4670 13.4670 14.2565 14.2565 15.1777 15.1777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9771 0.9771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0430 0.6305 ( 2325 PWs) bands (ev): -28.0720 -28.0720 -28.0540 -28.0540 -9.7197 -9.7197 -9.6806 -9.6806 -9.3346 -9.3346 -9.2312 -9.2312 -9.0536 -9.0536 -8.9843 -8.9843 2.7930 2.7930 4.1788 4.1788 7.5914 7.5914 8.7397 8.7397 10.2789 10.2789 10.8498 10.8498 12.0669 12.0669 12.8122 12.8122 14.2452 14.2452 14.5533 14.5533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2536-0.0000 ( 2328 PWs) bands (ev): -28.1131 -28.1131 -28.0446 -28.0446 -9.7221 -9.7221 -9.5979 -9.5979 -9.2546 -9.2546 -9.1595 -9.1595 -9.0586 -9.0586 -8.9471 -8.9471 1.1037 1.1037 6.0178 6.0178 8.1168 8.1168 9.5170 9.5170 9.9268 9.9268 10.9548 10.9548 13.0124 13.0124 13.5327 13.5327 13.5577 13.5577 15.0832 15.0838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2536 0.2102 ( 2331 PWs) bands (ev): -28.1058 -28.1058 -28.0440 -28.0440 -9.7048 -9.7048 -9.5993 -9.5993 -9.3070 -9.3070 -9.1621 -9.1621 -9.0837 -9.0837 -8.9573 -8.9573 1.3041 1.3041 6.0900 6.0900 8.1936 8.1936 8.4972 8.4972 9.9583 9.9583 10.9755 10.9755 12.6276 12.6276 13.2351 13.2351 14.4539 14.4539 15.1058 15.1058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2536 0.4203 ( 2336 PWs) bands (ev): -28.0874 -28.0874 -28.0445 -28.0445 -9.6857 -9.6857 -9.6127 -9.6127 -9.3866 -9.3866 -9.1879 -9.1879 -9.1199 -9.1199 -8.9837 -8.9837 1.8965 1.8965 5.5734 5.5734 7.5304 7.5304 8.8245 8.8245 9.6935 9.6935 10.8087 10.8087 11.8303 11.8303 12.9269 12.9269 14.8299 14.8299 15.7387 15.7387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2536 0.6305 ( 2329 PWs) bands (ev): -28.0664 -28.0664 -28.0511 -28.0511 -9.6963 -9.6963 -9.6545 -9.6545 -9.3785 -9.3785 -9.2431 -9.2431 -9.1107 -9.1107 -9.0187 -9.0187 2.8601 2.8601 4.1543 4.1543 8.0360 8.0360 8.7989 8.7989 9.6515 9.6515 10.3126 10.3126 11.8562 11.8562 12.3880 12.3880 15.0699 15.0699 15.5043 15.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5143 ev ! total energy = -172.94376474 Ry Harris-Foulkes estimate = -172.94376474 Ry estimated scf accuracy < 7.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -36.29834133 Ry hartree contribution = 30.86768529 Ry xc contribution = -37.47830752 Ry ewald contribution = -130.03472311 Ry smearing contrib. (-TS) = -0.00007808 Ry convergence has been achieved in 13 iterations Writing output data file CaSi.save init_run : 2.26s CPU 2.58s WALL ( 1 calls) electrons : 96.83s CPU 104.75s WALL ( 1 calls) Called by init_run: wfcinit : 1.82s CPU 2.02s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 82.41s CPU 89.70s WALL ( 14 calls) sum_band : 13.59s CPU 13.79s WALL ( 14 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.03s CPU 0.03s WALL ( 14 calls) newd : 0.80s CPU 0.81s WALL ( 14 calls) mix_rho : 0.02s CPU 0.02s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.23s WALL ( 2900 calls) cegterg : 78.58s CPU 79.88s WALL ( 1400 calls) Called by sum_band: sum_band:bec : 5.58s CPU 5.62s WALL ( 1400 calls) addusdens : 0.37s CPU 0.37s WALL ( 14 calls) Called by *egterg: h_psi : 43.83s CPU 44.70s WALL ( 7406 calls) s_psi : 3.14s CPU 3.34s WALL ( 7406 calls) g_psi : 0.06s CPU 0.09s WALL ( 5906 calls) cdiaghg : 27.58s CPU 27.89s WALL ( 7206 calls) cegterg:over : 1.86s CPU 1.81s WALL ( 5906 calls) cegterg:upda : 1.36s CPU 1.37s WALL ( 5906 calls) cegterg:last : 0.46s CPU 0.53s WALL ( 1462 calls) cdiaghg:chol : 1.51s CPU 1.49s WALL ( 7206 calls) cdiaghg:inve : 0.76s CPU 0.73s WALL ( 7206 calls) cdiaghg:para : 1.70s CPU 1.66s WALL ( 14412 calls) Called by h_psi: h_psi:vloc : 36.94s CPU 37.70s WALL ( 7406 calls) h_psi:vnl : 6.82s CPU 6.93s WALL ( 7406 calls) add_vuspsi : 3.81s CPU 3.85s WALL ( 7406 calls) General routines calbec : 3.83s CPU 3.95s WALL ( 8806 calls) fft : 0.07s CPU 0.07s WALL ( 428 calls) ffts : 0.02s CPU 0.01s WALL ( 112 calls) fftw : 41.18s CPU 41.87s WALL ( 703096 calls) interpolate : 0.02s CPU 0.03s WALL ( 112 calls) Parallel routines fft_scatter : 16.96s CPU 16.90s WALL ( 703636 calls) PWSCF : 1m43.11s CPU 2m 0.76s WALL This run was terminated on: 16:30:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=