Program PWSCF v.5.1.1 starts on 18Jul2015 at 17:11:52 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 144 58 18 5303 1350 232 Max 145 59 19 5307 1371 235 Sum 6955 2811 867 254675 65127 11237 bravais-lattice index = 14 lattice parameter (alat) = 23.7558 a.u. unit-cell volume = 1543.9259 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 23.755848 celldm(2)= 0.996773 celldm(3)= 0.345156 celldm(4)= 0.163773 celldm(5)= 0.181912 celldm(6)= 0.940246 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.937212 0.339397 0.000000 ) a(3) = ( 0.062788 -0.007369 0.339317 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.761399 -0.245010 ) b(2) = ( 0.000000 2.946398 0.063985 ) b(3) = ( 0.000000 0.000000 2.947092 ) PseudoPot. # 1 for Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /home/autes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Se 6.00 78.96000 Se( 1.00) Bi 15.00 208.98040 Bi( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.4911821), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.9823641), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -1.4735462), wk = 0.0046296 k( 5) = ( 0.0000000 0.4910663 0.0106642), wk = 0.0092593 k( 6) = ( 0.0000000 0.4910663 0.5018463), wk = 0.0092593 k( 7) = ( 0.0000000 0.4910663 0.9930284), wk = 0.0092593 k( 8) = ( 0.0000000 0.4910663 -1.4628820), wk = 0.0092593 k( 9) = ( 0.0000000 0.4910663 -0.9716999), wk = 0.0092593 k( 10) = ( 0.0000000 0.4910663 -0.4805178), wk = 0.0092593 k( 11) = ( 0.0000000 0.9821326 0.0213285), wk = 0.0092593 k( 12) = ( 0.0000000 0.9821326 0.5125106), wk = 0.0092593 k( 13) = ( 0.0000000 0.9821326 1.0036926), wk = 0.0092593 k( 14) = ( 0.0000000 0.9821326 -1.4522177), wk = 0.0092593 k( 15) = ( 0.0000000 0.9821326 -0.9610357), wk = 0.0092593 k( 16) = ( 0.0000000 0.9821326 -0.4698536), wk = 0.0092593 k( 17) = ( 0.0000000 -1.4731989 -0.0319927), wk = 0.0046296 k( 18) = ( 0.0000000 -1.4731989 0.4591893), wk = 0.0092593 k( 19) = ( 0.0000000 -1.4731989 0.9503714), wk = 0.0092593 k( 20) = ( 0.0000000 -1.4731989 -1.5055390), wk = 0.0046296 k( 21) = ( 0.1666667 -0.4602331 -0.0408351), wk = 0.0092593 k( 22) = ( 0.1666667 -0.4602331 0.4503470), wk = 0.0092593 k( 23) = ( 0.1666667 -0.4602331 0.9415291), wk = 0.0092593 k( 24) = ( 0.1666667 -0.4602331 -1.5143813), wk = 0.0092593 k( 25) = ( 0.1666667 -0.4602331 -1.0231992), wk = 0.0092593 k( 26) = ( 0.1666667 -0.4602331 -0.5320171), wk = 0.0092593 k( 27) = ( 0.1666667 0.0308331 -0.0301708), wk = 0.0092593 k( 28) = ( 0.1666667 0.0308331 0.4610112), wk = 0.0092593 k( 29) = ( 0.1666667 0.0308331 0.9521933), wk = 0.0092593 k( 30) = ( 0.1666667 0.0308331 -1.5037171), wk = 0.0092593 k( 31) = ( 0.1666667 0.0308331 -1.0125350), wk = 0.0092593 k( 32) = ( 0.1666667 0.0308331 -0.5213529), wk = 0.0092593 k( 33) = ( 0.1666667 0.5218994 -0.0195066), wk = 0.0092593 k( 34) = ( 0.1666667 0.5218994 0.4716755), wk = 0.0092593 k( 35) = ( 0.1666667 0.5218994 0.9628576), wk = 0.0092593 k( 36) = ( 0.1666667 0.5218994 -1.4930528), wk = 0.0092593 k( 37) = ( 0.1666667 0.5218994 -1.0018707), wk = 0.0092593 k( 38) = ( 0.1666667 0.5218994 -0.5106887), wk = 0.0092593 k( 39) = ( 0.1666667 -1.9334320 -0.0728278), wk = 0.0092593 k( 40) = ( 0.1666667 -1.9334320 0.4183543), wk = 0.0092593 k( 41) = ( 0.1666667 -1.9334320 0.9095363), wk = 0.0092593 k( 42) = ( 0.1666667 -1.9334320 -1.5463740), wk = 0.0092593 k( 43) = ( 0.1666667 -1.9334320 -1.0551920), wk = 0.0092593 k( 44) = ( 0.1666667 -1.9334320 -0.5640099), wk = 0.0092593 k( 45) = ( 0.1666667 -1.4423657 -0.0621636), wk = 0.0092593 k( 46) = ( 0.1666667 -1.4423657 0.4290185), wk = 0.0092593 k( 47) = ( 0.1666667 -1.4423657 0.9202006), wk = 0.0092593 k( 48) = ( 0.1666667 -1.4423657 -1.5357098), wk = 0.0092593 k( 49) = ( 0.1666667 -1.4423657 -1.0445277), wk = 0.0092593 k( 50) = ( 0.1666667 -1.4423657 -0.5533456), wk = 0.0092593 k( 51) = ( 0.1666667 -0.9512994 -0.0514993), wk = 0.0092593 k( 52) = ( 0.1666667 -0.9512994 0.4396828), wk = 0.0092593 k( 53) = ( 0.1666667 -0.9512994 0.9308648), wk = 0.0092593 k( 54) = ( 0.1666667 -0.9512994 -1.5250455), wk = 0.0092593 k( 55) = ( 0.1666667 -0.9512994 -1.0338635), wk = 0.0092593 k( 56) = ( 0.1666667 -0.9512994 -0.5426814), wk = 0.0092593 k( 57) = ( 0.3333333 -0.9204663 -0.0816701), wk = 0.0092593 k( 58) = ( 0.3333333 -0.9204663 0.4095119), wk = 0.0092593 k( 59) = ( 0.3333333 -0.9204663 0.9006940), wk = 0.0092593 k( 60) = ( 0.3333333 -0.9204663 -1.5552164), wk = 0.0092593 k( 61) = ( 0.3333333 -0.9204663 -1.0640343), wk = 0.0092593 k( 62) = ( 0.3333333 -0.9204663 -0.5728522), wk = 0.0092593 k( 63) = ( 0.3333333 -0.4294000 -0.0710059), wk = 0.0092593 k( 64) = ( 0.3333333 -0.4294000 0.4201762), wk = 0.0092593 k( 65) = ( 0.3333333 -0.4294000 0.9113582), wk = 0.0092593 k( 66) = ( 0.3333333 -0.4294000 -1.5445521), wk = 0.0092593 k( 67) = ( 0.3333333 -0.4294000 -1.0533701), wk = 0.0092593 k( 68) = ( 0.3333333 -0.4294000 -0.5621880), wk = 0.0092593 k( 69) = ( 0.3333333 0.0616663 -0.0603417), wk = 0.0092593 k( 70) = ( 0.3333333 0.0616663 0.4308404), wk = 0.0092593 k( 71) = ( 0.3333333 0.0616663 0.9220225), wk = 0.0092593 k( 72) = ( 0.3333333 0.0616663 -1.5338879), wk = 0.0092593 k( 73) = ( 0.3333333 0.0616663 -1.0427058), wk = 0.0092593 k( 74) = ( 0.3333333 0.0616663 -0.5515237), wk = 0.0092593 k( 75) = ( 0.3333333 -2.3936652 -0.1136629), wk = 0.0092593 k( 76) = ( 0.3333333 -2.3936652 0.3775192), wk = 0.0092593 k( 77) = ( 0.3333333 -2.3936652 0.8687013), wk = 0.0092593 k( 78) = ( 0.3333333 -2.3936652 -1.5872091), wk = 0.0092593 k( 79) = ( 0.3333333 -2.3936652 -1.0960270), wk = 0.0092593 k( 80) = ( 0.3333333 -2.3936652 -0.6048450), wk = 0.0092593 k( 81) = ( 0.3333333 -1.9025989 -0.1029986), wk = 0.0092593 k( 82) = ( 0.3333333 -1.9025989 0.3881834), wk = 0.0092593 k( 83) = ( 0.3333333 -1.9025989 0.8793655), wk = 0.0092593 k( 84) = ( 0.3333333 -1.9025989 -1.5765449), wk = 0.0092593 k( 85) = ( 0.3333333 -1.9025989 -1.0853628), wk = 0.0092593 k( 86) = ( 0.3333333 -1.9025989 -0.5941807), wk = 0.0092593 k( 87) = ( 0.3333333 -1.4115326 -0.0923344), wk = 0.0092593 k( 88) = ( 0.3333333 -1.4115326 0.3988477), wk = 0.0092593 k( 89) = ( 0.3333333 -1.4115326 0.8900298), wk = 0.0092593 k( 90) = ( 0.3333333 -1.4115326 -1.5658806), wk = 0.0092593 k( 91) = ( 0.3333333 -1.4115326 -1.0746985), wk = 0.0092593 k( 92) = ( 0.3333333 -1.4115326 -0.5835165), wk = 0.0092593 k( 93) = ( -0.5000000 1.3806994 0.1225052), wk = 0.0046296 k( 94) = ( -0.5000000 1.3806994 0.6136873), wk = 0.0092593 k( 95) = ( -0.5000000 1.3806994 1.1048694), wk = 0.0092593 k( 96) = ( -0.5000000 1.3806994 -1.3510410), wk = 0.0046296 k( 97) = ( -0.5000000 1.8717657 0.1331695), wk = 0.0092593 k( 98) = ( -0.5000000 1.8717657 0.6243515), wk = 0.0092593 k( 99) = ( -0.5000000 1.8717657 1.1155336), wk = 0.0092593 k( 100) = ( -0.5000000 1.8717657 -1.3403768), wk = 0.0092593 k( 101) = ( -0.5000000 1.8717657 -0.8491947), wk = 0.0092593 k( 102) = ( -0.5000000 1.8717657 -0.3580126), wk = 0.0092593 k( 103) = ( -0.5000000 2.3628320 0.1438337), wk = 0.0092593 k( 104) = ( -0.5000000 2.3628320 0.6350158), wk = 0.0092593 k( 105) = ( -0.5000000 2.3628320 1.1261979), wk = 0.0092593 k( 106) = ( -0.5000000 2.3628320 -1.3297125), wk = 0.0092593 k( 107) = ( -0.5000000 2.3628320 -0.8385304), wk = 0.0092593 k( 108) = ( -0.5000000 2.3628320 -0.3473484), wk = 0.0092593 k( 109) = ( -0.5000000 -0.0924994 0.0905125), wk = 0.0046296 k( 110) = ( -0.5000000 -0.0924994 0.5816946), wk = 0.0092593 k( 111) = ( -0.5000000 -0.0924994 1.0728766), wk = 0.0092593 k( 112) = ( -0.5000000 -0.0924994 -1.3830337), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0092593 k( 26) = ( 0.1666667 -0.0000000 -0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 k( 28) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 30) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 33) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 k( 38) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 57) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.0000000 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0092593 k( 62) = ( 0.3333333 -0.0000000 -0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 64) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 65) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 66) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 67) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 68) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 69) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 70) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 71) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 72) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 73) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 74) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 k( 93) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0046296 k( 94) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 95) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 96) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 97) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0092593 k( 98) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 99) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 100) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 101) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 103) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 104) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 105) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 106) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 107) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 108) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 254675 G-vectors FFT dimensions: ( 162, 162, 60) Smooth grid: 65127 G-vectors FFT dimensions: ( 108, 108, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 364, 50) NL pseudopotentials 0.27 Mb ( 182, 96) Each V/rho on FFT grid 0.80 Mb ( 52488) Each G-vector array 0.04 Mb ( 5307) G-vector shells 0.04 Mb ( 4974) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.11 Mb ( 364, 200) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 0.15 Mb ( 96, 2, 50) Arrays for rho mixing 6.41 Mb ( 52488, 8) Initial potential from superposition of free atoms starting charge 41.99814, renormalised to 42.00000 negative rho (up, down): 1.493E-07 0.000E+00 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 60.9 secs per-process dynamical memory: 98.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.43E-04, avg # of iterations = 2.2 negative rho (up, down): 9.716E-08 0.000E+00 total cpu time spent up to now is 225.9 secs total energy = -351.23230790 Ry Harris-Foulkes estimate = -351.30818540 Ry estimated scf accuracy < 0.18295907 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-04, avg # of iterations = 2.3 negative rho (up, down): 3.246E-08 0.000E+00 total cpu time spent up to now is 309.8 secs total energy = -351.25762612 Ry Harris-Foulkes estimate = -351.25972295 Ry estimated scf accuracy < 0.01078060 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 3.7 negative rho (up, down): 1.027E-08 0.000E+00 total cpu time spent up to now is 397.6 secs total energy = -351.25817128 Ry Harris-Foulkes estimate = -351.25844730 Ry estimated scf accuracy < 0.00315914 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.52E-06, avg # of iterations = 1.6 negative rho (up, down): 2.024E-08 0.000E+00 total cpu time spent up to now is 473.7 secs total energy = -351.25830448 Ry Harris-Foulkes estimate = -351.25830959 Ry estimated scf accuracy < 0.00064653 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 4.5 total cpu time spent up to now is 560.6 secs total energy = -351.25834742 Ry Harris-Foulkes estimate = -351.25834587 Ry estimated scf accuracy < 0.00002300 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.48E-08, avg # of iterations = 3.1 total cpu time spent up to now is 652.5 secs total energy = -351.25834996 Ry Harris-Foulkes estimate = -351.25835550 Ry estimated scf accuracy < 0.00003429 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.48E-08, avg # of iterations = 1.8 total cpu time spent up to now is 729.5 secs total energy = -351.25835293 Ry Harris-Foulkes estimate = -351.25835324 Ry estimated scf accuracy < 0.00000342 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 818.3 secs total energy = -351.25835343 Ry Harris-Foulkes estimate = -351.25835342 Ry estimated scf accuracy < 0.00000027 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.33E-10, avg # of iterations = 2.3 total cpu time spent up to now is 908.8 secs total energy = -351.25835348 Ry Harris-Foulkes estimate = -351.25835350 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 2.1 total cpu time spent up to now is 992.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8149 PWs) bands (ev): -21.8909 -21.8909 -21.8905 -21.8905 -21.8767 -21.8767 -21.8745 -21.8745 -18.9287 -18.9287 -18.9178 -18.9178 -18.8997 -18.8997 -18.8969 -18.8969 -18.8937 -18.8937 -18.8849 -18.8849 -11.8589 -11.8589 -10.3844 -10.3844 -7.6260 -7.6260 -6.0393 -6.0393 -2.2016 -2.2016 -1.6907 -1.6907 -0.8771 -0.8771 -0.6520 -0.6520 0.3436 0.3436 1.1529 1.1529 2.1895 2.1895 4.4202 4.4202 4.7998 4.7998 5.2615 5.2615 5.8896 5.8896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4912 ( 8109 PWs) bands (ev): -21.8906 -21.8906 -21.8902 -21.8902 -21.8763 -21.8762 -21.8744 -21.8743 -18.9271 -18.9270 -18.9177 -18.9177 -18.8985 -18.8984 -18.8959 -18.8957 -18.8936 -18.8934 -18.8865 -18.8865 -11.7038 -11.7035 -10.3126 -10.3120 -7.8801 -7.8799 -6.4036 -6.4036 -2.0425 -2.0391 -1.4325 -1.4317 -0.7286 -0.7239 -0.3623 -0.3580 0.5079 0.5173 0.9491 0.9518 2.2392 2.2444 3.7358 3.7402 4.3506 4.3542 4.9562 4.9667 5.2806 5.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9824 ( 8135 PWs) bands (ev): -21.8901 -21.8901 -21.8898 -21.8898 -21.8752 -21.8751 -21.8741 -21.8740 -18.9238 -18.9236 -18.9185 -18.9184 -18.8967 -18.8965 -18.8938 -18.8936 -18.8918 -18.8916 -18.8895 -18.8894 -11.2672 -11.2669 -10.2800 -10.2793 -8.2406 -8.2404 -7.2151 -7.2147 -1.5722 -1.5689 -0.7461 -0.7390 -0.2765 -0.2597 -0.0644 -0.0630 0.6306 0.6319 0.9978 1.0170 1.7881 1.8008 3.0824 3.0970 3.3608 3.3698 3.7071 3.7109 4.6244 4.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-1.4735 ( 8142 PWs) bands (ev): -21.8898 -21.8898 -21.8898 -21.8898 -21.8743 -21.8743 -21.8742 -21.8742 -18.9207 -18.9207 -18.9205 -18.9205 -18.8949 -18.8949 -18.8947 -18.8947 -18.8901 -18.8901 -18.8900 -18.8900 -10.6752 -10.6752 -10.6751 -10.6751 -7.9860 -7.9860 -7.9857 -7.9857 -0.8701 -0.8701 -0.8682 -0.8682 0.2079 0.2079 0.2264 0.2264 0.6572 0.6572 0.6936 0.6936 1.9992 1.9992 2.0319 2.0319 3.3396 3.3396 3.3523 3.3523 4.3021 4.3021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4911 0.0107 ( 8109 PWs) bands (ev): -21.8906 -21.8906 -21.8902 -21.8902 -21.8763 -21.8762 -21.8744 -21.8743 -18.9271 -18.9270 -18.9177 -18.9177 -18.8985 -18.8984 -18.8959 -18.8957 -18.8936 -18.8934 -18.8865 -18.8865 -11.7038 -11.7035 -10.3126 -10.3120 -7.8801 -7.8799 -6.4036 -6.4036 -2.0425 -2.0391 -1.4325 -1.4317 -0.7286 -0.7239 -0.3623 -0.3580 0.5079 0.5173 0.9491 0.9518 2.2392 2.2444 3.7358 3.7402 4.3506 4.3542 4.9562 4.9667 5.2806 5.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4911 0.5018 ( 8114 PWs) bands (ev): -21.8903 -21.8903 -21.8898 -21.8898 -21.8757 -21.8757 -21.8744 -21.8744 -18.9245 -18.9244 -18.9180 -18.9180 -18.8978 -18.8978 -18.8947 -18.8947 -18.8930 -18.8930 -18.8882 -18.8882 -11.5211 -11.5211 -10.2613 -10.2613 -8.0764 -8.0764 -6.7532 -6.7532 -1.9243 -1.9243 -1.5325 -1.5325 -0.4814 -0.4814 -0.1271 -0.1271 0.5941 0.5941 1.0650 1.0650 2.2008 2.2008 3.4211 3.4211 3.8048 3.8048 4.8303 4.8303 5.2364 5.2364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4911 0.9930 ( 8140 PWs) bands (ev): -21.8900 -21.8900 -21.8893 -21.8893 -21.8747 -21.8747 -21.8744 -21.8744 -18.9214 -18.9212 -18.9193 -18.9192 -18.8968 -18.8966 -18.8943 -18.8942 -18.8918 -18.8916 -18.8894 -18.8893 -11.0772 -11.0772 -10.2982 -10.2982 -8.1809 -8.1808 -7.3712 -7.3709 -1.8781 -1.8751 -1.2711 -1.2687 -0.6627 -0.6489 0.0554 0.0694 0.2549 0.2565 0.9455 0.9484 2.3439 2.3446 2.8125 2.8280 3.8936 3.8986 4.3074 4.3208 4.9676 4.9681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9434 0.8425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4911-1.4629 ( 8143 PWs) bands (ev): -21.8900 -21.8900 -21.8891 -21.8891 -21.8748 -21.8747 -21.8739 -21.8739 -18.9226 -18.9225 -18.9184 -18.9182 -18.8978 -18.8976 -18.8946 -18.8945 -18.8903 -18.8902 -18.8884 -18.8884 -10.6872 -10.6867 -10.5234 -10.5229 -7.9598 -7.9597 -7.7900 -7.7895 -1.3954 -1.3935 -1.3492 -1.3384 -0.7961 -0.7884 -0.5895 -0.5843 0.2200 0.2294 0.3521 0.3582 2.4902 2.5090 2.9695 2.9847 4.1116 4.1161 4.4089 4.4222 4.8724 4.8821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4911-0.9717 ( 8143 PWs) bands (ev): -21.8903 -21.8903 -21.8894 -21.8894 -21.8756 -21.8754 -21.8738 -21.8737 -18.9253 -18.9252 -18.9173 -18.9172 -18.8980 -18.8979 -18.8935 -18.8932 -18.8913 -18.8911 -18.8897 -18.8897 -11.2101 -11.2094 -10.2079 -10.2065 -8.1303 -8.1298 -7.0798 -7.0795 -2.1484 -2.1344 -1.4150 -1.4137 -0.8736 -0.8314 -0.1908 -0.1557 0.2581 0.2633 0.7783 0.7836 2.1150 2.1369 2.8209 2.8370 3.7760 3.7810 4.6839 4.6891 5.4508 5.4527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8997 0.7341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4911-0.4805 ( 8120 PWs) bands (ev): -21.8907 -21.8906 -21.8900 -21.8899 -21.8762 -21.8761 -21.8741 -21.8740 -18.9272 -18.9272 -18.9173 -18.9172 -18.8971 -18.8968 -18.8956 -18.8954 -18.8936 -18.8935 -18.8878 -18.8878 -11.5893 -11.5888 -10.2523 -10.2510 -7.9269 -7.9264 -6.5067 -6.5066 -2.2644 -2.2535 -1.7393 -1.7385 -0.9394 -0.9209 0.1480 0.1507 0.7008 0.7028 0.8521 0.8552 2.1490 2.1606 3.1061 3.1182 3.4115 3.4195 5.2410 5.2453 5.7598 5.7650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9821 0.0213 ( 8135 PWs) bands (ev): -21.8901 -21.8901 -21.8898 -21.8898 -21.8752 -21.8751 -21.8741 -21.8740 -18.9238 -18.9236 -18.9185 -18.9184 -18.8967 -18.8965 -18.8938 -18.8936 -18.8918 -18.8916 -18.8895 -18.8894 -11.2672 -11.2669 -10.2800 -10.2793 -8.2406 -8.2404 -7.2151 -7.2147 -1.5722 -1.5689 -0.7461 -0.7390 -0.2765 -0.2597 -0.0644 -0.0630 0.6306 0.6319 0.9978 1.0170 1.7881 1.8008 3.0824 3.0970 3.3608 3.3698 3.7071 3.7109 4.6244 4.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9821 0.5125 ( 8140 PWs) bands (ev): -21.8900 -21.8900 -21.8893 -21.8893 -21.8747 -21.8747 -21.8744 -21.8744 -18.9214 -18.9212 -18.9193 -18.9192 -18.8968 -18.8966 -18.8943 -18.8942 -18.8918 -18.8916 -18.8894 -18.8893 -11.0772 -11.0772 -10.2982 -10.2982 -8.1809 -8.1808 -7.3712 -7.3709 -1.8781 -1.8751 -1.2711 -1.2687 -0.6627 -0.6489 0.0554 0.0694 0.2549 0.2565 0.9455 0.9484 2.3439 2.3446 2.8125 2.8280 3.8936 3.8986 4.3074 4.3208 4.9676 4.9681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9434 0.8425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.9821 1.0037 ( 8138 PWs) bands (ev): -21.8898 -21.8898 -21.8886 -21.8886 -21.8749 -21.8749 -21.8741 -21.8741 -18.9221 -18.9221 -18.9178 -18.9178 -18.9000 -18.9000 -18.8966 -18.8965 -18.8886 -18.8886 -18.8874 -18.8874 -10.6965 -10.6965 -10.3668 -10.3668 -7.9000 -7.9000 -7.5553 -7.5553 -2.5963 -2.5963 -1.6294 -1.6294 -1.1279 -1.1279 -0.9017 -0.9017 -0.2400 -0.2400 0.1228 0.1228 3.0127 3.0127 3.9388 3.9388 4.6836 4.6836 5.2990 5.2990 5.5802 5.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9821-1.4522 ( 8132 PWs) bands (ev): -21.8900 -21.8899 -21.8884 -21.8884 -21.8753 -21.8752 -21.8737 -21.8736 -18.9245 -18.9244 -18.9164 -18.9163 -18.9031 -18.9031 -18.8965 -18.8965 -18.8872 -18.8872 -18.8857 -18.8857 -10.6054 -10.6049 -10.3078 -10.3072 -7.7767 -7.7765 -7.4618 -7.4615 -2.6502 -2.6377 -2.5409 -2.5317 -1.2816 -1.2813 -1.1644 -1.1639 -0.4936 -0.4888 -0.2064 -0.2047 3.5676 3.5827 4.0431 4.0604 5.0074 5.0075 5.5797 5.5920 6.0922 6.1024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9821-0.9610 ( 8132 PWs) bands (ev): -21.8902 -21.8901 -21.8888 -21.8887 -21.8756 -21.8754 -21.8736 -21.8735 -18.9255 -18.9255 -18.9163 -18.9162 -18.9018 -18.9018 -18.8948 -18.8947 -18.8890 -18.8889 -18.8872 -18.8872 -10.9463 -10.9455 -10.1498 -10.1485 -7.9617 -7.9616 -7.1188 -7.1185 -2.8844 -2.8707 -1.8287 -1.7847 -1.3910 -1.3549 -1.1443 -1.1420 -0.1272 -0.1191 0.1378 0.1386 2.8786 2.8937 3.7650 3.7849 4.8198 4.8263 5.2296 5.2310 6.0811 6.0864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1143 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.9821-0.4699 ( 8143 PWs) bands (ev): -21.8903 -21.8903 -21.8894 -21.8894 -21.8756 -21.8754 -21.8738 -21.8737 -18.9253 -18.9252 -18.9173 -18.9172 -18.8980 -18.8979 -18.8935 -18.8932 -18.8913 -18.8911 -18.8897 -18.8897 -11.2101 -11.2094 -10.2079 -10.2065 -8.1303 -8.1298 -7.0798 -7.0795 -2.1484 -2.1344 -1.4150 -1.4137 -0.8736 -0.8314 -0.1908 -0.1557 0.2581 0.2633 0.7783 0.7836 2.1150 2.1369 2.8209 2.8370 3.7760 3.7810 4.6839 4.6891 5.4508 5.4527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8997 0.7341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.4732-0.0320 ( 8142 PWs) bands (ev): -21.8898 -21.8898 -21.8898 -21.8898 -21.8743 -21.8743 -21.8742 -21.8742 -18.9207 -18.9207 -18.9205 -18.9205 -18.8949 -18.8949 -18.8947 -18.8947 -18.8901 -18.8901 -18.8900 -18.8900 -10.6752 -10.6752 -10.6751 -10.6751 -7.9860 -7.9860 -7.9857 -7.9857 -0.8701 -0.8701 -0.8682 -0.8682 0.2079 0.2079 0.2264 0.2264 0.6572 0.6572 0.6936 0.6936 1.9992 1.9992 2.0319 2.0319 3.3396 3.3396 3.3523 3.3523 4.3021 4.3021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-1.4732 0.4592 ( 8143 PWs) bands (ev): -21.8900 -21.8900 -21.8891 -21.8891 -21.8748 -21.8747 -21.8739 -21.8739 -18.9226 -18.9225 -18.9184 -18.9182 -18.8978 -18.8976 -18.8946 -18.8945 -18.8903 -18.8902 -18.8884 -18.8884 -10.6872 -10.6867 -10.5234 -10.5229 -7.9598 -7.9597 -7.7900 -7.7895 -1.3954 -1.3935 -1.3492 -1.3384 -0.7961 -0.7884 -0.5895 -0.5843 0.2200 0.2294 0.3521 0.3582 2.4902 2.5090 2.9695 2.9847 4.1116 4.1161 4.4089 4.4222 4.8724 4.8821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.4732 0.9504 ( 8132 PWs) bands (ev): -21.8900 -21.8899 -21.8884 -21.8884 -21.8753 -21.8752 -21.8737 -21.8736 -18.9245 -18.9244 -18.9164 -18.9163 -18.9031 -18.9031 -18.8965 -18.8965 -18.8872 -18.8872 -18.8857 -18.8857 -10.6054 -10.6049 -10.3078 -10.3072 -7.7767 -7.7765 -7.4618 -7.4615 -2.6502 -2.6377 -2.5409 -2.5317 -1.2816 -1.2813 -1.1644 -1.1639 -0.4936 -0.4888 -0.2064 -0.2047 3.5676 3.5827 4.0431 4.0604 5.0074 5.0075 5.5797 5.5920 6.0923 6.1024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-1.4732-1.5055 ( 8164 PWs) bands (ev): -21.8899 -21.8899 -21.8882 -21.8882 -21.8755 -21.8755 -21.8736 -21.8736 -18.9254 -18.9254 -18.9158 -18.9158 -18.9057 -18.9057 -18.8975 -18.8975 -18.8856 -18.8856 -18.8841 -18.8841 -10.5534 -10.5534 -10.2007 -10.2007 -7.6572 -7.6572 -7.2789 -7.2789 -3.1723 -3.1723 -2.9815 -2.9815 -1.7621 -1.7621 -1.5696 -1.5696 -0.5215 -0.5215 -0.1375 -0.1375 3.9586 3.9586 4.2547 4.2547 5.6908 5.6908 5.8817 5.8817 6.2819 6.2819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4602-0.0408 ( 8109 PWs) bands (ev): -21.8906 -21.8906 -21.8902 -21.8902 -21.8763 -21.8762 -21.8744 -21.8743 -18.9271 -18.9270 -18.9177 -18.9177 -18.8985 -18.8984 -18.8959 -18.8957 -18.8936 -18.8934 -18.8865 -18.8865 -11.7038 -11.7035 -10.3126 -10.3120 -7.8801 -7.8799 -6.4036 -6.4036 -2.0425 -2.0391 -1.4325 -1.4317 -0.7286 -0.7239 -0.3623 -0.3580 0.5079 0.5173 0.9491 0.9518 2.2392 2.2444 3.7358 3.7402 4.3506 4.3542 4.9562 4.9667 5.2806 5.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4602 0.4503 ( 8139 PWs) bands (ev): -21.8907 -21.8906 -21.8900 -21.8899 -21.8762 -21.8761 -21.8741 -21.8740 -18.9272 -18.9272 -18.9173 -18.9172 -18.8971 -18.8968 -18.8956 -18.8954 -18.8936 -18.8935 -18.8878 -18.8878 -11.5893 -11.5888 -10.2523 -10.2510 -7.9269 -7.9264 -6.5067 -6.5066 -2.2644 -2.2536 -1.7395 -1.7387 -0.9394 -0.9209 0.1481 0.1507 0.7008 0.7029 0.8521 0.8553 2.1509 2.1626 3.1091 3.1214 3.4156 3.4237 5.1964 5.1986 5.7652 5.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4602 0.9415 ( 8132 PWs) bands (ev): -21.8903 -21.8903 -21.8894 -21.8894 -21.8756 -21.8754 -21.8738 -21.8737 -18.9253 -18.9252 -18.9173 -18.9172 -18.8980 -18.8979 -18.8935 -18.8932 -18.8913 -18.8911 -18.8897 -18.8897 -11.2101 -11.2094 -10.2079 -10.2065 -8.1303 -8.1298 -7.0798 -7.0795 -2.1484 -2.1344 -1.4152 -1.4139 -0.8736 -0.8314 -0.1908 -0.1557 0.2582 0.2634 0.7783 0.7836 2.1163 2.1382 2.8226 2.8387 3.7849 3.7898 4.6787 4.6835 5.4392 5.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8878 0.7081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4602-1.5144 ( 8140 PWs) bands (ev): -21.8900 -21.8900 -21.8891 -21.8891 -21.8748 -21.8747 -21.8739 -21.8739 -18.9226 -18.9225 -18.9184 -18.9182 -18.8978 -18.8976 -18.8946 -18.8945 -18.8903 -18.8902 -18.8884 -18.8884 -10.6872 -10.6867 -10.5234 -10.5229 -7.9598 -7.9597 -7.7900 -7.7895 -1.3954 -1.3936 -1.3492 -1.3384 -0.7962 -0.7886 -0.5894 -0.5842 0.2200 0.2294 0.3521 0.3582 2.4905 2.5093 2.9693 2.9845 4.1118 4.1160 4.4103 4.4230 4.8728 4.8824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4602-1.0232 ( 8141 PWs) bands (ev): -21.8900 -21.8900 -21.8893 -21.8893 -21.8747 -21.8747 -21.8744 -21.8744 -18.9214 -18.9212 -18.9193 -18.9192 -18.8968 -18.8966 -18.8943 -18.8942 -18.8918 -18.8916 -18.8894 -18.8893 -11.0772 -11.0772 -10.2982 -10.2982 -8.1809 -8.1808 -7.3712 -7.3709 -1.8781 -1.8751 -1.2708 -1.2684 -0.6627 -0.6489 0.0554 0.0694 0.2549 0.2565 0.9454 0.9483 2.3426 2.3432 2.8118 2.8271 3.8843 3.8886 4.3060 4.3202 4.9752 4.9762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9463 0.8509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4602-0.5320 ( 8121 PWs) bands (ev): -21.8903 -21.8903 -21.8898 -21.8898 -21.8757 -21.8757 -21.8744 -21.8744 -18.9245 -18.9244 -18.9180 -18.9180 -18.8978 -18.8978 -18.8947 -18.8947 -18.8930 -18.8930 -18.8882 -18.8882 -11.5210 -11.5210 -10.2613 -10.2613 -8.0764 -8.0764 -6.7532 -6.7532 -1.9242 -1.9242 -1.5324 -1.5324 -0.4814 -0.4814 -0.1271 -0.1271 0.5940 0.5940 1.0650 1.0650 2.1989 2.1989 3.4134 3.4138 3.8044 3.8045 4.8265 4.8273 5.2814 5.2815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0308-0.0302 ( 8135 PWs) bands (ev): -21.8909 -21.8909 -21.8905 -21.8905 -21.8767 -21.8767 -21.8745 -21.8745 -18.9287 -18.9287 -18.9178 -18.9178 -18.8997 -18.8997 -18.8969 -18.8969 -18.8937 -18.8937 -18.8849 -18.8849 -11.8589 -11.8589 -10.3844 -10.3844 -7.6260 -7.6260 -6.0393 -6.0393 -2.2015 -2.2015 -1.6907 -1.6907 -0.8771 -0.8771 -0.6520 -0.6520 0.3436 0.3436 1.1529 1.1529 2.1833 2.1833 4.4049 4.4055 4.8229 4.8239 5.3348 5.3375 5.8898 5.8900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0308 0.4610 ( 8109 PWs) bands (ev): -21.8906 -21.8906 -21.8902 -21.8902 -21.8763 -21.8762 -21.8744 -21.8743 -18.9271 -18.9270 -18.9177 -18.9177 -18.8985 -18.8984 -18.8959 -18.8957 -18.8936 -18.8934 -18.8865 -18.8865 -11.7038 -11.7035 -10.3126 -10.3120 -7.8801 -7.8799 -6.4036 -6.4036 -2.0425 -2.0391 -1.4325 -1.4317 -0.7286 -0.7239 -0.3623 -0.3580 0.5079 0.5173 0.9491 0.9518 2.2392 2.2444 3.7358 3.7402 4.3506 4.3542 4.9562 4.9667 5.2806 5.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0308 0.9522 ( 8145 PWs) bands (ev): -21.8901 -21.8901 -21.8898 -21.8898 -21.8752 -21.8751 -21.8741 -21.8740 -18.9238 -18.9236 -18.9185 -18.9184 -18.8967 -18.8965 -18.8938 -18.8936 -18.8918 -18.8916 -18.8895 -18.8894 -11.2672 -11.2669 -10.2800 -10.2793 -8.2406 -8.2404 -7.2151 -7.2147 -1.5723 -1.5690 -0.7461 -0.7390 -0.2764 -0.2597 -0.0643 -0.0629 0.6307 0.6319 0.9978 1.0169 1.7883 1.8011 3.0835 3.0982 3.3628 3.3718 3.7130 3.7167 4.6240 4.6293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0308-1.5037 ( 8139 PWs) bands (ev): -21.8898 -21.8898 -21.8898 -21.8898 -21.8743 -21.8743 -21.8742 -21.8742 -18.9207 -18.9207 -18.9205 -18.9205 -18.8949 -18.8949 -18.8947 -18.8947 -18.8901 -18.8901 -18.8900 -18.8900 -10.6752 -10.6752 -10.6751 -10.6751 -7.9860 -7.9860 -7.9857 -7.9857 -0.8703 -0.8699 -0.8684 -0.8680 0.2079 0.2079 0.2264 0.2264 0.6571 0.6572 0.6935 0.6936 1.9990 1.9994 2.0318 2.0321 3.3390 3.3403 3.3517 3.3530 4.2994 4.3236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0308-1.0125 ( 8133 PWs) bands (ev): -21.8901 -21.8901 -21.8898 -21.8898 -21.8752 -21.8751 -21.8741 -21.8740 -18.9238 -18.9236 -18.9185 -18.9184 -18.8967 -18.8965 -18.8938 -18.8936 -18.8918 -18.8916 -18.8895 -18.8894 -11.2672 -11.2669 -10.2800 -10.2793 -8.2407 -8.2404 -7.2151 -7.2147 -1.5719 -1.5686 -0.7461 -0.7390 -0.2765 -0.2597 -0.0645 -0.0632 0.6306 0.6319 0.9978 1.0170 1.7876 1.8004 3.0801 3.0947 3.3568 3.3658 3.6959 3.6999 4.6251 4.6306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0308-0.5214 ( 8105 PWs) bands (ev): -21.8906 -21.8906 -21.8903 -21.8902 -21.8763 -21.8762 -21.8744 -21.8743 -18.9271 -18.9270 -18.9177 -18.9177 -18.8985 -18.8984 -18.8959 -18.8957 -18.8936 -18.8934 -18.8865 -18.8865 -11.7038 -11.7035 -10.3126 -10.3120 -7.8801 -7.8799 -6.4036 -6.4036 -2.0422 -2.0388 -1.4325 -1.4317 -0.7286 -0.7239 -0.3624 -0.3581 0.5079 0.5173 0.9490 0.9518 2.2319 2.2371 3.7226 3.7267 4.3520 4.3557 4.9553 4.9661 5.4197 5.4277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5219-0.0195 ( 8105 PWs) bands (ev): -21.8906 -21.8906 -21.8903 -21.8902 -21.8763 -21.8762 -21.8744 -21.8743 -18.9271 -18.9270 -18.9177 -18.9177 -18.8985 -18.8984 -18.8959 -18.8957 -18.8936 -18.8934 -18.8865 -18.8865 -11.7038 -11.7035 -10.3126 -10.3120 -7.8801 -7.8799 -6.4036 -6.4036 -2.0422 -2.0388 -1.4325 -1.4317 -0.7286 -0.7239 -0.3624 -0.3581 0.5079 0.5173 0.9490 0.9518 2.2319 2.2371 3.7226 3.7267 4.3520 4.3557 4.9553 4.9661 5.4197 5.4277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5219 0.4717 ( 8121 PWs) bands (ev): -21.8903 -21.8903 -21.8898 -21.8898 -21.8757 -21.8757 -21.8744 -21.8744 -18.9245 -18.9244 -18.9180 -18.9180 -18.8978 -18.8978 -18.8947 -18.8947 -18.8930 -18.8930 -18.8882 -18.8882 -11.5210 -11.5210 -10.2613 -10.2613 -8.0764 -8.0764 -6.7532 -6.7532 -1.9242 -1.9242 -1.5324 -1.5324 -0.4814 -0.4814 -0.1271 -0.1271 0.5940 0.5940 1.0650 1.0650 2.1989 2.1989 3.4134 3.4138 3.8044 3.8045 4.8265 4.8273 5.2814 5.2815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5219 0.9629 ( 8140 PWs) bands (ev): -21.8900 -21.8900 -21.8893 -21.8893 -21.8747 -21.8747 -21.8744 -21.8744 -18.9214 -18.9212 -18.9193 -18.9192 -18.8968 -18.8966 -18.8943 -18.8942 -18.8918 -18.8916 -18.8894 -18.8893 -11.0772 -11.0772 -10.2982 -10.2982 -8.1809 -8.1808 -7.3712 -7.3709 -1.8781 -1.8751 -1.2711 -1.2687 -0.6627 -0.6489 0.0554 0.0694 0.2549 0.2565 0.9455 0.9484 2.3439 2.3446 2.8125 2.8280 3.8936 3.8986 4.3074 4.3208 4.9676 4.9681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9434 0.8425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5219-1.4931 ( 8148 PWs) bands (ev): -21.8900 -21.8900 -21.8891 -21.8891 -21.8748 -21.8747 -21.8739 -21.8739 -18.9226 -18.9225 -18.9184 -18.9182 -18.8978 -18.8976 -18.8946 -18.8945 -18.8903 -18.8902 -18.8884 -18.8884 -10.6872 -10.6867 -10.5234 -10.5229 -7.9598 -7.9597 -7.7900 -7.7895 -1.3954 -1.3935 -1.3492 -1.3384 -0.7960 -0.7884 -0.5896 -0.5844 0.2200 0.2294 0.3521 0.3582 2.4901 2.5089 2.9695 2.9847 4.1115 4.1162 4.4083 4.4218 4.8723 4.8819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5219-1.0019 ( 8133 PWs) bands (ev): -21.8903 -21.8903 -21.8894 -21.8894 -21.8756 -21.8754 -21.8738 -21.8737 -18.9253 -18.9252 -18.9173 -18.9172 -18.8980 -18.8979 -18.8935 -18.8932 -18.8913 -18.8911 -18.8897 -18.8897 -11.2101 -11.2094 -10.2079 -10.2065 -8.1303 -8.1298 -7.0798 -7.0795 -2.1484 -2.1344 -1.4148 -1.4135 -0.8736 -0.8314 -0.1908 -0.1557 0.2580 0.2632 0.7783 0.7836 2.1137 2.1356 2.8192 2.8352 3.7675 3.7725 4.6890 4.6943 5.4616 5.4633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9105 0.7585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5219-0.5107 ( 8118 PWs) bands (ev): -21.8907 -21.8906 -21.8900 -21.8899 -21.8762 -21.8761 -21.8741 -21.8740 -18.9272 -18.9272 -18.9173 -18.9173 -18.8971 -18.8968 -18.8956 -18.8954 -18.8936 -18.8935 -18.8878 -18.8878 -11.5893 -11.5888 -10.2523 -10.2510 -7.9269 -7.9264 -6.5067 -6.5066 -2.2643 -2.2535 -1.7391 -1.7382 -0.9394 -0.9209 0.1480 0.1506 0.7006 0.7027 0.8521 0.8552 2.1452 2.1567 3.1001 3.1117 3.4038 3.4115 5.3358 5.3431 5.7495 5.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.9334-0.0728 ( 8133 PWs) bands (ev): -21.8901 -21.8901 -21.8898 -21.8898 -21.8752 -21.8751 -21.8741 -21.8740 -18.9238 -18.9236 -18.9185 -18.9184 -18.8967 -18.8965 -18.8938 -18.8936 -18.8918 -18.8916 -18.8895 -18.8894 -11.2672 -11.2669 -10.2800 -10.2793 -8.2407 -8.2404 -7.2151 -7.2147 -1.5719 -1.5686 -0.7461 -0.7390 -0.2765 -0.2597 -0.0645 -0.0632 0.6306 0.6319 0.9978 1.0170 1.7876 1.8004 3.0801 3.0947 3.3568 3.3658 3.6959 3.6999 4.6251 4.6306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.9334 0.4184 ( 8141 PWs) bands (ev): -21.8900 -21.8900 -21.8893 -21.8893 -21.8747 -21.8747 -21.8744 -21.8744 -18.9214 -18.9212 -18.9193 -18.9192 -18.8968 -18.8966 -18.8943 -18.8942 -18.8918 -18.8916 -18.8894 -18.8893 -11.0772 -11.0772 -10.2982 -10.2982 -8.1809 -8.1808 -7.3712 -7.3709 -1.8781 -1.8751 -1.2708 -1.2684 -0.6627 -0.6489 0.0554 0.0694 0.2549 0.2565 0.9454 0.9483 2.3426 2.3432 2.8118 2.8271 3.8843 3.8886 4.3060 4.3202 4.9752 4.9762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9463 0.8509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.9334 0.9095 ( 8153 PWs) bands (ev): -21.8898 -21.8898 -21.8886 -21.8886 -21.8749 -21.8749 -21.8741 -21.8741 -18.9221 -18.9221 -18.9178 -18.9178 -18.9000 -18.9000 -18.8966 -18.8965 -18.8886 -18.8886 -18.8874 -18.8874 -10.6965 -10.6965 -10.3668 -10.3668 -7.9000 -7.9000 -7.5553 -7.5553 -2.5963 -2.5963 -1.6294 -1.6294 -1.1279 -1.1279 -0.9016 -0.9016 -0.2401 -0.2401 0.1228 0.1228 3.0111 3.0111 3.9378 3.9378 4.6853 4.6855 5.2953 5.2956 5.5820 5.5822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-1.9334-1.5464 ( 8132 PWs) bands (ev): -21.8900 -21.8899 -21.8884 -21.8884 -21.8753 -21.8752 -21.8737 -21.8736 -18.9245 -18.9244 -18.9164 -18.9163 -18.9031 -18.9031 -18.8965 -18.8965 -18.8872 -18.8872 -18.8857 -18.8857 -10.6054 -10.6049 -10.3078 -10.3072 -7.7767 -7.7765 -7.4618 -7.4615 -2.6502 -2.6377 -2.5409 -2.5317 -1.2816 -1.2813 -1.1644 -1.1639 -0.4936 -0.4888 -0.2064 -0.2047 3.5676 3.5827 4.0431 4.0604 5.0074 5.0075 5.5797 5.5920 6.0923 6.1024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-1.9334-1.0552 ( 8146 PWs) bands (ev): -21.8902 -21.8901 -21.8888 -21.8887 -21.8756 -21.8754 -21.8736 -21.8735 -18.9255 -18.9255 -18.9163 -18.9162 -18.9018 -18.9018 -18.8948 -18.8947 -18.8890 -18.8889 -18.8872 -18.8872 -10.9463 -10.9455 -10.1498 -10.1485 -7.9617 -7.9616 -7.1188 -7.1185 -2.8844 -2.8707 -1.8287 -1.7847 -1.3910 -1.3549 -1.1442 -1.1420 -0.1272 -0.1191 0.1378 0.1385 2.8769 2.8920 3.7637 3.7835 4.8219 4.8284 5.2297 5.2311 6.0812 6.0868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1278 0.0462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.9334-0.5640 ( 8133 PWs) bands (ev): -21.8903 -21.8903 -21.8894 -21.8894 -21.8756 -21.8754 -21.8738 -21.8737 -18.9253 -18.9252 -18.9173 -18.9172 -18.8980 -18.8979 -18.8935 -18.8932 -18.8913 -18.8911 -18.8897 -18.8897 -11.2101 -11.2094 -10.2079 -10.2065 -8.1303 -8.1298 -7.0798 -7.0795 -2.1484 -2.1344 -1.4148 -1.4135 -0.8736 -0.8314 -0.1908 -0.1557 0.2580 0.2632 0.7783 0.7836 2.1137 2.1356 2.8192 2.8352 3.7675 3.7725 4.6890 4.6943 5.4616 5.4633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9105 0.7585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.4424-0.0622 ( 8139 PWs) bands (ev): -21.8898 -21.8898 -21.8898 -21.8898 -21.8743 -21.8743 -21.8742 -21.8742 -18.9207 -18.9207 -18.9205 -18.9205 -18.8949 -18.8949 -18.8947 -18.8947 -18.8901 -18.8901 -18.8900 -18.8900 -10.6752 -10.6752 -10.6751 -10.6751 -7.9860 -7.9860 -7.9857 -7.9857 -0.8703 -0.8699 -0.8684 -0.8680 0.2079 0.2079 0.2264 0.2264 0.6571 0.6572 0.6935 0.6936 1.9990 1.9994 2.0318 2.0321 3.3390 3.3403 3.3517 3.3530 4.2989 4.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-1.4424 0.4290 ( 8140 PWs) bands (ev): -21.8900 -21.8900 -21.8891 -21.8891 -21.8748 -21.8747 -21.8739 -21.8739 -18.9226 -18.9225 -18.9184 -18.9182 -18.8978 -18.8976 -18.8946 -18.8945 -18.8903 -18.8902 -18.8884 -18.8884 -10.6872 -10.6867 -10.5234 -10.5229 -7.9598 -7.9597 -7.7900 -7.7895 -1.3954 -1.3936 -1.3492 -1.3384 -0.7962 -0.7886 -0.5894 -0.5842 0.2200 0.2294 0.3521 0.3582 2.4905 2.5093 2.9693 2.9845 4.1118 4.1160 4.4103 4.4230 4.8728 4.8824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.4424 0.9202 ( 8139 PWs) bands (ev): -21.8900 -21.8899 -21.8884 -21.8884 -21.8753 -21.8752 -21.8737 -21.8736 -18.9245 -18.9244 -18.9164 -18.9163 -18.9031 -18.9031 -18.8965 -18.8965 -18.8872 -18.8872 -18.8857 -18.8857 -10.6054 -10.6049 -10.3078 -10.3072 -7.7767 -7.7765 -7.4618 -7.4615 -2.6502 -2.6377 -2.5409 -2.5317 -1.2817 -1.2813 -1.1644 -1.1639 -0.4937 -0.4889 -0.2063 -0.2046 3.5690 3.5841 4.0425 4.0598 5.0052 5.0054 5.5798 5.5921 6.0878 6.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-1.4424-1.5357 ( 8174 PWs) bands (ev): -21.8899 -21.8899 -21.8882 -21.8882 -21.8755 -21.8755 -21.8736 -21.8736 -18.9254 -18.9254 -18.9158 -18.9158 -18.9057 -18.9057 -18.8975 -18.8975 -18.8856 -18.8856 -18.8841 -18.8841 -10.5534 -10.5534 -10.2007 -10.2007 -7.6572 -7.6572 -7.2789 -7.2789 -3.1723 -3.1723 -2.9815 -2.9815 -1.7621 -1.7621 -1.5696 -1.5696 -0.5215 -0.5215 -0.1375 -0.1375 3.9600 3.9602 4.2535 4.2537 5.6904 5.6906 5.8792 5.8794 6.2817 6.3118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-1.4424-1.0445 ( 8132 PWs) bands (ev): -21.8900 -21.8899 -21.8884 -21.8884 -21.8753 -21.8752 -21.8737 -21.8736 -18.9245 -18.9244 -18.9164 -18.9163 -18.9031 -18.9031 -18.8965 -18.8965 -18.8872 -18.8872 -18.8857 -18.8857 -10.6054 -10.6049 -10.3078 -10.3072 -7.7767 -7.7765 -7.4618 -7.4615 -2.6502 -2.6377 -2.5409 -2.5317 -1.2816 -1.2813 -1.1644 -1.1639 -0.4936 -0.4888 -0.2064 -0.2047 3.5676 3.5827 4.0431 4.0604 5.0074 5.0075 5.5797 5.5920 6.0923 6.1024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-1.4424-0.5533 ( 8148 PWs) bands (ev): -21.8900 -21.8900 -21.8891 -21.8891 -21.8748 -21.8747 -21.8739 -21.8739 -18.9226 -18.9225 -18.9184 -18.9182 -18.8978 -18.8976 -18.8946 -18.8945 -18.8903 -18.8902 -18.8884 -18.8884 -10.6872 -10.6867 -10.5234 -10.5229 -7.9598 -7.9597 -7.7900 -7.7895 -1.3954 -1.3935 -1.3492 -1.3384 -0.7960 -0.7884 -0.5896 -0.5844 0.2200 0.2294 0.3521 0.3582 2.4901 2.5089 2.9695 2.9847 4.1115 4.1162 4.4083 4.4218 4.8723 4.8820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9513-0.0515 ( 8145 PWs) bands (ev): -21.8901 -21.8901 -21.8898 -21.8898 -21.8752 -21.8751 -21.8741 -21.8740 -18.9238 -18.9236 -18.9185 -18.9184 -18.8967 -18.8965 -18.8938 -18.8936 -18.8918 -18.8916 -18.8895 -18.8894 -11.2672 -11.2669 -10.2800 -10.2793 -8.2406 -8.2404 -7.2151 -7.2147 -1.5723 -1.5690 -0.7461 -0.7390 -0.2764 -0.2597 -0.0643 -0.0629 0.6307 0.6319 0.9978 1.0169 1.7883 1.8011 3.0835 3.0982 3.3628 3.3718 3.7130 3.7167 4.6240 4.6293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9513 0.4397 ( 8132 PWs) bands (ev): -21.8903 -21.8903 -21.8894 -21.8894 -21.8756 -21.8754 -21.8738 -21.8737 -18.9253 -18.9252 -18.9173 -18.9172 -18.8980 -18.8979 -18.8935 -18.8932 -18.8913 -18.8911 -18.8897 -18.8897 -11.2101 -11.2094 -10.2079 -10.2065 -8.1303 -8.1298 -7.0798 -7.0795 -2.1484 -2.1344 -1.4152 -1.4139 -0.8736 -0.8314 -0.1908 -0.1557 0.2582 0.2634 0.7783 0.7836 2.1163 2.1382 2.8226 2.8387 3.7849 3.7898 4.6787 4.6835 5.4392 5.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8878 0.7081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9513 0.9309 ( 8147 PWs) bands (ev): -21.8902 -21.8901 -21.8888 -21.8887 -21.8756 -21.8754 -21.8736 -21.8735 -18.9255 -18.9255 -18.9163 -18.9162 -18.9018 -18.9018 -18.8949 -18.8947 -18.8890 -18.8889 -18.8872 -18.8872 -10.9463 -10.9455 -10.1498 -10.1485 -7.9617 -7.9616 -7.1188 -7.1185 -2.8844 -2.8707 -1.8287 -1.7847 -1.3910 -1.3550 -1.1445 -1.1422 -0.1272 -0.1191 0.1379 0.1387 2.8821 2.8972 3.7678 3.7878 4.8156 4.8219 5.2293 5.2307 6.0811 6.0856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0910 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9513-1.5250 ( 8139 PWs) bands (ev): -21.8900 -21.8899 -21.8884 -21.8884 -21.8753 -21.8752 -21.8737 -21.8736 -18.9245 -18.9244 -18.9164 -18.9163 -18.9031 -18.9031 -18.8965 -18.8965 -18.8872 -18.8872 -18.8857 -18.8857 -10.6054 -10.6049 -10.3078 -10.3072 -7.7767 -7.7765 -7.4618 -7.4615 -2.6502 -2.6377 -2.5409 -2.5317 -1.2817 -1.2813 -1.1644 -1.1639 -0.4937 -0.4889 -0.2063 -0.2046 3.5690 3.5841 4.0425 4.0598 5.0052 5.0054 5.5798 5.5921 6.0878 6.0977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.9513-1.0339 ( 8153 PWs) bands (ev): -21.8898 -21.8898 -21.8886 -21.8886 -21.8749 -21.8749 -21.8741 -21.8741 -18.9221 -18.9221 -18.9178 -18.9178 -18.9000 -18.9000 -18.8966 -18.8965 -18.8886 -18.8886 -18.8874 -18.8874 -10.6965 -10.6965 -10.3668 -10.3668 -7.9000 -7.9000 -7.5553 -7.5553 -2.5963 -2.5963 -1.6294 -1.6294 -1.1279 -1.1279 -0.9016 -0.9016 -0.2401 -0.2401 0.1228 0.1228 3.0111 3.0111 3.9378 3.9378 4.6853 4.6855 5.2953 5.2956 5.5820 5.5822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.9513-0.5427 ( 8140 PWs) bands (ev): -21.8900 -21.8900 -21.8893 -21.8893 -21.8747 -21.8747 -21.8744 -21.8744 -18.9214 -18.9212 -18.9193 -18.9192 -18.8968 -18.8966 -18.8943 -18.8942 -18.8918 -18.8916 -18.8894 -18.8893 -11.0772 -11.0772 -10.2982 -10.2982 -8.1809 -8.1808 -7.3712 -7.3709 -1.8781 -1.8751 -1.2711 -1.2687 -0.6627 -0.6489 0.0554 0.0694 0.2549 0.2565 0.9455 0.9484 2.3439 2.3446 2.8125 2.8280 3.8936 3.8986 4.3074 4.3208 4.9676 4.9681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9434 0.8425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9205-0.0817 ( 8135 PWs) bands (ev): -21.8901 -21.8901 -21.8898 -21.8898 -21.8752 -21.8751 -21.8741 -21.8740 -18.9238 -18.9236 -18.9185 -18.9184 -18.8967 -18.8965 -18.8938 -18.8936 -18.8918 -18.8916 -18.8895 -18.8894 -11.2672 -11.2669 -10.2800 -10.2793 -8.2406 -8.2404 -7.2151 -7.2147 -1.5722 -1.5689 -0.7461 -0.7390 -0.2765 -0.2597 -0.0644 -0.0630 0.6306 0.6319 0.9978 1.0170 1.7881 1.8008 3.0824 3.0970 3.3608 3.3698 3.7071 3.7109 4.6244 4.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9205 0.4095 ( 8132 PWs) bands (ev): -21.8903 -21.8903 -21.8894 -21.8894 -21.8756 -21.8754 -21.8738 -21.8737 -18.9253 -18.9252 -18.9173 -18.9172 -18.8980 -18.8979 -18.8935 -18.8932 -18.8913 -18.8911 -18.8897 -18.8897 -11.2101 -11.2094 -10.2079 -10.2065 -8.1303 -8.1298 -7.0798 -7.0795 -2.1484 -2.1344 -1.4152 -1.4139 -0.8736 -0.8314 -0.1908 -0.1557 0.2582 0.2634 0.7783 0.7836 2.1163 2.1382 2.8226 2.8387 3.7849 3.7898 4.6786 4.6835 5.4392 5.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8878 0.7081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9205 0.9007 ( 8127 PWs) bands (ev): -21.8902 -21.8901 -21.8888 -21.8887 -21.8756 -21.8754 -21.8736 -21.8735 -18.9255 -18.9255 -18.9163 -18.9162 -18.9018 -18.9018 -18.8949 -18.8947 -18.8890 -18.8889 -18.8872 -18.8872 -10.9463 -10.9455 -10.1498 -10.1485 -7.9617 -7.9616 -7.1188 -7.1185 -2.8844 -2.8707 -1.8287 -1.7848 -1.3910 -1.3550 -1.1446 -1.1423 -0.1272 -0.1191 0.1380 0.1387 2.8838 2.8990 3.7692 3.7892 4.8134 4.8197 5.2293 5.2306 6.0812 6.0851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0810 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9205-1.5552 ( 8138 PWs) bands (ev): -21.8900 -21.8899 -21.8884 -21.8884 -21.8753 -21.8752 -21.8737 -21.8736 -18.9245 -18.9244 -18.9164 -18.9163 -18.9031 -18.9031 -18.8965 -18.8965 -18.8872 -18.8872 -18.8857 -18.8857 -10.6054 -10.6049 -10.3078 -10.3072 -7.7767 -7.7765 -7.4618 -7.4615 -2.6502 -2.6377 -2.5409 -2.5317 -1.2817 -1.2813 -1.1644 -1.1639 -0.4938 -0.4890 -0.2062 -0.2045 3.5704 3.5856 4.0419 4.0592 5.0031 5.0032 5.5800 5.5922 6.0834 6.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.9205-1.0640 ( 8143 PWs) bands (ev): -21.8898 -21.8898 -21.8886 -21.8886 -21.8749 -21.8749 -21.8741 -21.8741 -18.9221 -18.9221 -18.9178 -18.9178 -18.9000 -18.9000 -18.8966 -18.8965 -18.8886 -18.8886 -18.8874 -18.8874 -10.6965 -10.6965 -10.3668 -10.3668 -7.9000 -7.9000 -7.5553 -7.5553 -2.5963 -2.5963 -1.6294 -1.6294 -1.1279 -1.1279 -0.9014 -0.9014 -0.2402 -0.2402 0.1228 0.1228 3.0081 3.0081 3.9358 3.9358 4.6889 4.6891 5.2886 5.2890 5.5857 5.5858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.9205-0.5729 ( 8141 PWs) bands (ev): -21.8900 -21.8900 -21.8893 -21.8893 -21.8747 -21.8747 -21.8744 -21.8744 -18.9214 -18.9212 -18.9193 -18.9192 -18.8968 -18.8966 -18.8943 -18.8942 -18.8918 -18.8916 -18.8894 -18.8893 -11.0772 -11.0772 -10.2982 -10.2982 -8.1809 -8.1808 -7.3712 -7.3709 -1.8781 -1.8751 -1.2708 -1.2684 -0.6627 -0.6489 0.0554 0.0694 0.2549 0.2565 0.9454 0.9483 2.3426 2.3432 2.8118 2.8271 3.8843 3.8886 4.3060 4.3202 4.9752 4.9762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9463 0.8509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4294-0.0710 ( 8105 PWs) bands (ev): -21.8906 -21.8906 -21.8903 -21.8902 -21.8763 -21.8762 -21.8744 -21.8743 -18.9271 -18.9270 -18.9177 -18.9177 -18.8985 -18.8984 -18.8959 -18.8957 -18.8936 -18.8934 -18.8865 -18.8865 -11.7038 -11.7035 -10.3126 -10.3120 -7.8801 -7.8799 -6.4036 -6.4036 -2.0422 -2.0388 -1.4325 -1.4317 -0.7286 -0.7239 -0.3624 -0.3581 0.5079 0.5173 0.9490 0.9518 2.2319 2.2371 3.7226 3.7267 4.3520 4.3557 4.9553 4.9661 5.4197 5.4277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4294 0.4202 ( 8120 PWs) bands (ev): -21.8907 -21.8906 -21.8900 -21.8899 -21.8762 -21.8761 -21.8741 -21.8740 -18.9272 -18.9272 -18.9173 -18.9172 -18.8971 -18.8968 -18.8956 -18.8954 -18.8936 -18.8935 -18.8878 -18.8878 -11.5893 -11.5888 -10.2523 -10.2510 -7.9269 -7.9264 -6.5067 -6.5066 -2.2644 -2.2535 -1.7393 -1.7385 -0.9394 -0.9209 0.1480 0.1507 0.7008 0.7028 0.8521 0.8552 2.1490 2.1606 3.1061 3.1182 3.4115 3.4195 5.2410 5.2453 5.7597 5.7650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4294 0.9114 ( 8132 PWs) bands (ev): -21.8903 -21.8903 -21.8894 -21.8894 -21.8756 -21.8754 -21.8738 -21.8737 -18.9253 -18.9252 -18.9173 -18.9172 -18.8980 -18.8979 -18.8935 -18.8932 -18.8913 -18.8911 -18.8897 -18.8897 -11.2101 -11.2094 -10.2079 -10.2065 -8.1303 -8.1298 -7.0798 -7.0795 -2.1484 -2.1344 -1.4152 -1.4139 -0.8736 -0.8314 -0.1908 -0.1557 0.2582 0.2634 0.7783 0.7836 2.1163 2.1382 2.8226 2.8387 3.7849 3.7898 4.6787 4.6835 5.4392 5.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8878 0.7081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4294-1.5446 ( 8160 PWs) bands (ev): -21.8900 -21.8900 -21.8891 -21.8891 -21.8748 -21.8747 -21.8739 -21.8739 -18.9226 -18.9225 -18.9184 -18.9182 -18.8978 -18.8976 -18.8946 -18.8945 -18.8903 -18.8902 -18.8884 -18.8884 -10.6872 -10.6867 -10.5234 -10.5229 -7.9598 -7.9597 -7.7900 -7.7895 -1.3954 -1.3936 -1.3492 -1.3384 -0.7963 -0.7886 -0.5893 -0.5841 0.2200 0.2294 0.3521 0.3582 2.4906 2.5094 2.9693 2.9844 4.1119 4.1159 4.4111 4.4235 4.8730 4.8826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4294-1.0534 ( 8132 PWs) bands (ev): -21.8900 -21.8900 -21.8893 -21.8893 -21.8747 -21.8747 -21.8744 -21.8744 -18.9214 -18.9212 -18.9193 -18.9192 -18.8968 -18.8966 -18.8943 -18.8942 -18.8918 -18.8916 -18.8894 -18.8893 -11.0772 -11.0772 -10.2982 -10.2982 -8.1809 -8.1808 -7.3712 -7.3709 -1.8781 -1.8751 -1.2706 -1.2682 -0.6628 -0.6490 0.0553 0.0693 0.2549 0.2564 0.9453 0.9482 2.3412 2.3419 2.8110 2.8262 3.8753 3.8790 4.3048 4.3197 4.9823 4.9837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9490 0.8588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4294-0.5622 ( 8106 PWs) bands (ev): -21.8903 -21.8903 -21.8898 -21.8898 -21.8757 -21.8757 -21.8744 -21.8744 -18.9244 -18.9244 -18.9180 -18.9180 -18.8978 -18.8978 -18.8947 -18.8947 -18.8930 -18.8930 -18.8882 -18.8882 -11.5210 -11.5210 -10.2613 -10.2613 -8.0764 -8.0764 -6.7532 -6.7532 -1.9240 -1.9240 -1.5323 -1.5323 -0.4814 -0.4814 -0.1272 -0.1272 0.5939 0.5939 1.0650 1.0650 2.1950 2.1951 3.3989 3.3993 3.8038 3.8039 4.8215 4.8221 5.3682 5.3684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0617-0.0603 ( 8096 PWs) bands (ev): -21.8909 -21.8909 -21.8905 -21.8905 -21.8767 -21.8767 -21.8745 -21.8745 -18.9287 -18.9287 -18.9178 -18.9178 -18.8997 -18.8997 -18.8969 -18.8969 -18.8937 -18.8937 -18.8849 -18.8849 -11.8589 -11.8589 -10.3844 -10.3844 -7.6260 -7.6260 -6.0393 -6.0393 -2.2012 -2.2012 -1.6906 -1.6906 -0.8771 -0.8771 -0.6520 -0.6520 0.3436 0.3436 1.1528 1.1528 2.1710 2.1711 4.3819 4.3824 4.8547 4.8557 5.5522 5.5546 5.8914 5.8917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0617 0.4308 ( 8105 PWs) bands (ev): -21.8906 -21.8906 -21.8903 -21.8902 -21.8763 -21.8762 -21.8744 -21.8743 -18.9271 -18.9270 -18.9177 -18.9177 -18.8985 -18.8984 -18.8959 -18.8957 -18.8936 -18.8934 -18.8865 -18.8865 -11.7038 -11.7035 -10.3126 -10.3120 -7.8801 -7.8799 -6.4036 -6.4036 -2.0422 -2.0388 -1.4325 -1.4317 -0.7286 -0.7239 -0.3624 -0.3581 0.5079 0.5173 0.9490 0.9518 2.2319 2.2371 3.7226 3.7267 4.3520 4.3557 4.9553 4.9661 5.4197 5.4277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0617 0.9220 ( 8135 PWs) bands (ev): -21.8901 -21.8901 -21.8898 -21.8898 -21.8752 -21.8751 -21.8741 -21.8740 -18.9238 -18.9236 -18.9185 -18.9184 -18.8967 -18.8965 -18.8938 -18.8936 -18.8918 -18.8916 -18.8895 -18.8894 -11.2672 -11.2669 -10.2800 -10.2793 -8.2406 -8.2404 -7.2151 -7.2147 -1.5722 -1.5689 -0.7461 -0.7390 -0.2765 -0.2597 -0.0644 -0.0630 0.6306 0.6319 0.9978 1.0170 1.7881 1.8008 3.0824 3.0970 3.3608 3.3698 3.7071 3.7109 4.6244 4.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0617-1.5339 ( 8139 PWs) bands (ev): -21.8898 -21.8898 -21.8898 -21.8898 -21.8743 -21.8743 -21.8742 -21.8742 -18.9207 -18.9207 -18.9205 -18.9205 -18.8949 -18.8949 -18.8947 -18.8947 -18.8901 -18.8901 -18.8900 -18.8900 -10.6752 -10.6752 -10.6751 -10.6751 -7.9860 -7.9860 -7.9857 -7.9857 -0.8703 -0.8699 -0.8684 -0.8680 0.2079 0.2079 0.2264 0.2264 0.6571 0.6572 0.6935 0.6936 1.9990 1.9994 2.0318 2.0321 3.3390 3.3403 3.3517 3.3530 4.2988 4.2998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0617-1.0427 ( 8139 PWs) bands (ev): -21.8901 -21.8901 -21.8898 -21.8898 -21.8752 -21.8751 -21.8741 -21.8740 -18.9238 -18.9236 -18.9185 -18.9184 -18.8967 -18.8965 -18.8938 -18.8936 -18.8918 -18.8916 -18.8895 -18.8894 -11.2672 -11.2669 -10.2800 -10.2793 -8.2407 -8.2404 -7.2151 -7.2147 -1.5717 -1.5685 -0.7461 -0.7390 -0.2765 -0.2598 -0.0646 -0.0632 0.6306 0.6318 0.9978 1.0170 1.7874 1.8001 3.0789 3.0935 3.3548 3.3637 3.6907 3.6947 4.6254 4.6310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0617-0.5515 ( 8119 PWs) bands (ev): -21.8906 -21.8906 -21.8903 -21.8902 -21.8763 -21.8762 -21.8744 -21.8743 -18.9271 -18.9270 -18.9177 -18.9177 -18.8985 -18.8984 -18.8959 -18.8957 -18.8936 -18.8934 -18.8865 -18.8865 -11.7038 -11.7035 -10.3126 -10.3120 -7.8801 -7.8799 -6.4036 -6.4036 -2.0420 -2.0386 -1.4324 -1.4316 -0.7286 -0.7239 -0.3624 -0.3581 0.5079 0.5173 0.9490 0.9517 2.2247 2.2298 3.7104 3.7144 4.3532 4.3568 4.9549 4.9657 5.5976 5.6056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.3937-0.1137 ( 8119 PWs) bands (ev): -21.8906 -21.8906 -21.8903 -21.8902 -21.8763 -21.8762 -21.8744 -21.8743 -18.9271 -18.9270 -18.9177 -18.9177 -18.8985 -18.8984 -18.8959 -18.8957 -18.8936 -18.8934 -18.8865 -18.8865 -11.7038 -11.7035 -10.3126 -10.3120 -7.8801 -7.8799 -6.4036 -6.4036 -2.0420 -2.0386 -1.4324 -1.4316 -0.7286 -0.7239 -0.3624 -0.3581 0.5079 0.5173 0.9490 0.9517 2.2247 2.2298 3.7104 3.7144 4.3532 4.3568 4.9549 4.9657 5.5976 5.6055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.3937 0.3775 ( 8106 PWs) bands (ev): -21.8903 -21.8903 -21.8898 -21.8898 -21.8757 -21.8757 -21.8744 -21.8744 -18.9244 -18.9244 -18.9180 -18.9180 -18.8978 -18.8978 -18.8947 -18.8947 -18.8930 -18.8930 -18.8882 -18.8882 -11.5210 -11.5210 -10.2613 -10.2613 -8.0764 -8.0764 -6.7532 -6.7532 -1.9240 -1.9240 -1.5323 -1.5323 -0.4814 -0.4814 -0.1272 -0.1272 0.5939 0.5939 1.0650 1.0650 2.1950 2.1951 3.3989 3.3993 3.8038 3.8039 4.8215 4.8221 5.3682 5.3684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.3937 0.8687 ( 8141 PWs) bands (ev): -21.8900 -21.8900 -21.8893 -21.8893 -21.8747 -21.8747 -21.8744 -21.8744 -18.9214 -18.9212 -18.9193 -18.9192 -18.8968 -18.8966 -18.8943 -18.8942 -18.8918 -18.8916 -18.8894 -18.8893 -11.0772 -11.0772 -10.2982 -10.2982 -8.1809 -8.1808 -7.3712 -7.3709 -1.8781 -1.8751 -1.2708 -1.2684 -0.6627 -0.6489 0.0554 0.0694 0.2549 0.2565 0.9454 0.9483 2.3426 2.3432 2.8118 2.8271 3.8843 3.8886 4.3060 4.3202 4.9752 4.9762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9463 0.8509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.3937-1.5872 ( 8143 PWs) bands (ev): -21.8900 -21.8900 -21.8891 -21.8891 -21.8748 -21.8747 -21.8739 -21.8739 -18.9226 -18.9225 -18.9184 -18.9182 -18.8978 -18.8976 -18.8946 -18.8945 -18.8903 -18.8902 -18.8884 -18.8884 -10.6872 -10.6867 -10.5234 -10.5229 -7.9598 -7.9597 -7.7900 -7.7895 -1.3954 -1.3935 -1.3492 -1.3384 -0.7961 -0.7884 -0.5895 -0.5843 0.2200 0.2294 0.3521 0.3582 2.4902 2.5090 2.9695 2.9847 4.1116 4.1161 4.4089 4.4222 4.8724 4.8821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.3937-1.0960 ( 8133 PWs) bands (ev): -21.8903 -21.8903 -21.8894 -21.8894 -21.8756 -21.8754 -21.8738 -21.8737 -18.9253 -18.9252 -18.9173 -18.9172 -18.8980 -18.8979 -18.8935 -18.8932 -18.8913 -18.8911 -18.8897 -18.8897 -11.2101 -11.2094 -10.2079 -10.2065 -8.1303 -8.1298 -7.0798 -7.0795 -2.1484 -2.1344 -1.4148 -1.4135 -0.8736 -0.8314 -0.1908 -0.1557 0.2580 0.2632 0.7783 0.7836 2.1137 2.1356 2.8192 2.8352 3.7675 3.7725 4.6889 4.6943 5.4616 5.4633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9105 0.7585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.3937-0.6048 ( 8106 PWs) bands (ev): -21.8907 -21.8906 -21.8900 -21.8899 -21.8762 -21.8761 -21.8741 -21.8740 -18.9272 -18.9272 -18.9173 -18.9172 -18.8971 -18.8968 -18.8956 -18.8954 -18.8936 -18.8935 -18.8878 -18.8878 -11.5893 -11.5888 -10.2523 -10.2510 -7.9269 -7.9264 -6.5067 -6.5066 -2.2643 -2.2535 -1.7389 -1.7381 -0.9394 -0.9209 0.1480 0.1506 0.7006 0.7026 0.8520 0.8552 2.1433 2.1547 3.0971 3.1085 3.4003 3.4078 5.3865 5.3949 5.7432 5.7532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.9026-0.1030 ( 8139 PWs) bands (ev): -21.8901 -21.8901 -21.8898 -21.8898 -21.8752 -21.8751 -21.8741 -21.8740 -18.9238 -18.9236 -18.9185 -18.9184 -18.8967 -18.8965 -18.8938 -18.8936 -18.8918 -18.8916 -18.8895 -18.8894 -11.2672 -11.2669 -10.2800 -10.2793 -8.2407 -8.2404 -7.2151 -7.2147 -1.5717 -1.5685 -0.7461 -0.7390 -0.2765 -0.2598 -0.0646 -0.0632 0.6306 0.6318 0.9978 1.0170 1.7874 1.8001 3.0789 3.0935 3.3548 3.3637 3.6907 3.6947 4.6254 4.6310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.9026 0.3882 ( 8132 PWs) bands (ev): -21.8900 -21.8900 -21.8893 -21.8893 -21.8747 -21.8747 -21.8744 -21.8744 -18.9214 -18.9212 -18.9193 -18.9192 -18.8968 -18.8966 -18.8943 -18.8942 -18.8918 -18.8916 -18.8894 -18.8893 -11.0772 -11.0772 -10.2982 -10.2982 -8.1809 -8.1808 -7.3712 -7.3709 -1.8781 -1.8751 -1.2706 -1.2682 -0.6628 -0.6490 0.0553 0.0693 0.2549 0.2564 0.9453 0.9482 2.3412 2.3419 2.8110 2.8262 3.8753 3.8790 4.3048 4.3197 4.9823 4.9837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9490 0.8588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.9026 0.8794 ( 8143 PWs) bands (ev): -21.8898 -21.8898 -21.8886 -21.8886 -21.8749 -21.8749 -21.8741 -21.8741 -18.9221 -18.9221 -18.9178 -18.9178 -18.9000 -18.9000 -18.8966 -18.8965 -18.8886 -18.8886 -18.8874 -18.8874 -10.6965 -10.6965 -10.3668 -10.3668 -7.9000 -7.9000 -7.5553 -7.5553 -2.5963 -2.5963 -1.6294 -1.6294 -1.1279 -1.1279 -0.9014 -0.9014 -0.2402 -0.2402 0.1228 0.1228 3.0081 3.0081 3.9358 3.9358 4.6889 4.6891 5.2886 5.2890 5.5857 5.5859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.9026-1.5765 ( 8139 PWs) bands (ev): -21.8900 -21.8899 -21.8884 -21.8884 -21.8753 -21.8752 -21.8737 -21.8736 -18.9245 -18.9244 -18.9164 -18.9163 -18.9031 -18.9031 -18.8965 -18.8965 -18.8872 -18.8872 -18.8857 -18.8857 -10.6054 -10.6049 -10.3078 -10.3072 -7.7767 -7.7765 -7.4618 -7.4615 -2.6502 -2.6377 -2.5409 -2.5317 -1.2817 -1.2813 -1.1644 -1.1639 -0.4937 -0.4889 -0.2063 -0.2046 3.5690 3.5841 4.0425 4.0598 5.0052 5.0054 5.5798 5.5921 6.0878 6.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.9026-1.0854 ( 8132 PWs) bands (ev): -21.8902 -21.8901 -21.8888 -21.8887 -21.8756 -21.8754 -21.8736 -21.8735 -18.9255 -18.9255 -18.9163 -18.9162 -18.9018 -18.9018 -18.8948 -18.8947 -18.8890 -18.8889 -18.8872 -18.8872 -10.9463 -10.9455 -10.1498 -10.1485 -7.9617 -7.9616 -7.1188 -7.1185 -2.8844 -2.8707 -1.8287 -1.7847 -1.3910 -1.3549 -1.1443 -1.1420 -0.1272 -0.1191 0.1378 0.1386 2.8786 2.8937 3.7650 3.7849 4.8198 4.8263 5.2295 5.2310 6.0810 6.0864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1143 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.9026-0.5942 ( 8133 PWs) bands (ev): -21.8903 -21.8903 -21.8894 -21.8894 -21.8756 -21.8754 -21.8738 -21.8737 -18.9253 -18.9252 -18.9173 -18.9172 -18.8980 -18.8979 -18.8935 -18.8932 -18.8913 -18.8911 -18.8897 -18.8897 -11.2101 -11.2094 -10.2079 -10.2065 -8.1303 -8.1298 -7.0798 -7.0795 -2.1484 -2.1344 -1.4148 -1.4135 -0.8736 -0.8314 -0.1908 -0.1557 0.2580 0.2632 0.7783 0.7836 2.1137 2.1356 2.8192 2.8352 3.7675 3.7725 4.6889 4.6943 5.4616 5.4633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9105 0.7585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.4115-0.0923 ( 8139 PWs) bands (ev): -21.8898 -21.8898 -21.8898 -21.8898 -21.8743 -21.8743 -21.8742 -21.8742 -18.9207 -18.9207 -18.9205 -18.9205 -18.8949 -18.8949 -18.8947 -18.8947 -18.8901 -18.8901 -18.8900 -18.8900 -10.6752 -10.6752 -10.6751 -10.6751 -7.9860 -7.9860 -7.9857 -7.9857 -0.8703 -0.8699 -0.8684 -0.8680 0.2079 0.2079 0.2264 0.2264 0.6571 0.6572 0.6935 0.6936 1.9990 1.9994 2.0318 2.0321 3.3390 3.3403 3.3517 3.3530 4.2989 4.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.4115 0.3988 ( 8160 PWs) bands (ev): -21.8900 -21.8900 -21.8891 -21.8891 -21.8748 -21.8747 -21.8739 -21.8739 -18.9226 -18.9225 -18.9184 -18.9182 -18.8978 -18.8976 -18.8946 -18.8945 -18.8903 -18.8902 -18.8884 -18.8884 -10.6872 -10.6867 -10.5234 -10.5229 -7.9598 -7.9597 -7.7900 -7.7895 -1.3954 -1.3936 -1.3492 -1.3384 -0.7963 -0.7886 -0.5893 -0.5841 0.2200 0.2294 0.3521 0.3582 2.4906 2.5094 2.9693 2.9844 4.1119 4.1159 4.4111 4.4235 4.8730 4.8826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.4115 0.8900 ( 8138 PWs) bands (ev): -21.8900 -21.8899 -21.8884 -21.8884 -21.8753 -21.8752 -21.8737 -21.8736 -18.9245 -18.9244 -18.9164 -18.9163 -18.9031 -18.9031 -18.8965 -18.8965 -18.8872 -18.8872 -18.8857 -18.8857 -10.6054 -10.6049 -10.3078 -10.3072 -7.7767 -7.7765 -7.4618 -7.4615 -2.6502 -2.6377 -2.5409 -2.5317 -1.2817 -1.2813 -1.1644 -1.1639 -0.4938 -0.4890 -0.2062 -0.2045 3.5704 3.5856 4.0419 4.0592 5.0031 5.0032 5.5799 5.5922 6.0834 6.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.4115-1.5659 ( 8154 PWs) bands (ev): -21.8899 -21.8899 -21.8881 -21.8881 -21.8755 -21.8755 -21.8735 -21.8735 -18.9254 -18.9254 -18.9157 -18.9157 -18.9057 -18.9057 -18.8975 -18.8975 -18.8856 -18.8856 -18.8841 -18.8841 -10.5534 -10.5534 -10.2007 -10.2007 -7.6572 -7.6572 -7.2789 -7.2789 -3.1723 -3.1723 -2.9815 -2.9815 -1.7621 -1.7621 -1.5696 -1.5696 -0.5216 -0.5216 -0.1374 -0.1374 3.9629 3.9631 4.2513 4.2516 5.6899 5.6901 5.8742 5.8744 6.2866 6.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.4115-1.0747 ( 8139 PWs) bands (ev): -21.8900 -21.8899 -21.8884 -21.8884 -21.8753 -21.8752 -21.8737 -21.8736 -18.9245 -18.9244 -18.9164 -18.9163 -18.9031 -18.9031 -18.8965 -18.8965 -18.8872 -18.8872 -18.8857 -18.8857 -10.6054 -10.6049 -10.3078 -10.3072 -7.7767 -7.7765 -7.4618 -7.4615 -2.6502 -2.6377 -2.5409 -2.5317 -1.2817 -1.2813 -1.1644 -1.1639 -0.4937 -0.4889 -0.2063 -0.2046 3.5690 3.5841 4.0425 4.0598 5.0052 5.0054 5.5798 5.5921 6.0878 6.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.4115-0.5835 ( 8143 PWs) bands (ev): -21.8900 -21.8900 -21.8891 -21.8891 -21.8748 -21.8747 -21.8739 -21.8739 -18.9226 -18.9225 -18.9184 -18.9182 -18.8978 -18.8976 -18.8946 -18.8945 -18.8903 -18.8902 -18.8884 -18.8884 -10.6872 -10.6867 -10.5234 -10.5229 -7.9598 -7.9597 -7.7900 -7.7895 -1.3954 -1.3935 -1.3492 -1.3384 -0.7961 -0.7884 -0.5895 -0.5843 0.2200 0.2294 0.3521 0.3582 2.4902 2.5090 2.9695 2.9847 4.1116 4.1161 4.4089 4.4222 4.8724 4.8821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3807 0.1225 ( 8142 PWs) bands (ev): -21.8898 -21.8898 -21.8898 -21.8898 -21.8743 -21.8743 -21.8742 -21.8742 -18.9207 -18.9207 -18.9205 -18.9205 -18.8949 -18.8949 -18.8947 -18.8947 -18.8901 -18.8901 -18.8900 -18.8900 -10.6752 -10.6752 -10.6751 -10.6751 -7.9860 -7.9860 -7.9857 -7.9857 -0.8701 -0.8701 -0.8682 -0.8682 0.2079 0.2079 0.2264 0.2264 0.6572 0.6572 0.6936 0.6936 1.9992 1.9992 2.0319 2.0319 3.3396 3.3396 3.3523 3.3523 4.3021 4.3023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3807 0.6137 ( 8140 PWs) bands (ev): -21.8900 -21.8900 -21.8891 -21.8891 -21.8748 -21.8747 -21.8739 -21.8739 -18.9226 -18.9225 -18.9184 -18.9182 -18.8978 -18.8976 -18.8946 -18.8945 -18.8903 -18.8902 -18.8884 -18.8884 -10.6872 -10.6867 -10.5234 -10.5229 -7.9598 -7.9597 -7.7900 -7.7895 -1.3954 -1.3936 -1.3492 -1.3384 -0.7962 -0.7886 -0.5894 -0.5842 0.2200 0.2294 0.3521 0.3582 2.4905 2.5093 2.9693 2.9845 4.1118 4.1160 4.4103 4.4230 4.8728 4.8824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3807 1.1049 ( 8138 PWs) bands (ev): -21.8900 -21.8899 -21.8884 -21.8884 -21.8753 -21.8752 -21.8737 -21.8736 -18.9245 -18.9244 -18.9164 -18.9163 -18.9031 -18.9031 -18.8965 -18.8965 -18.8872 -18.8872 -18.8857 -18.8857 -10.6054 -10.6049 -10.3078 -10.3072 -7.7767 -7.7765 -7.4618 -7.4615 -2.6502 -2.6377 -2.5409 -2.5317 -1.2817 -1.2813 -1.1644 -1.1639 -0.4938 -0.4890 -0.2062 -0.2045 3.5704 3.5856 4.0419 4.0592 5.0031 5.0032 5.5799 5.5922 6.0834 6.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.3807-1.3510 ( 8128 PWs) bands (ev): -21.8899 -21.8899 -21.8882 -21.8882 -21.8755 -21.8755 -21.8735 -21.8735 -18.9254 -18.9254 -18.9158 -18.9158 -18.9057 -18.9057 -18.8975 -18.8975 -18.8856 -18.8856 -18.8841 -18.8841 -10.5534 -10.5534 -10.2007 -10.2007 -7.6572 -7.6572 -7.2789 -7.2789 -3.1723 -3.1723 -2.9815 -2.9815 -1.7621 -1.7621 -1.5696 -1.5696 -0.5217 -0.5217 -0.1373 -0.1373 3.9644 3.9644 4.2503 4.2503 5.6898 5.6898 5.8718 5.8718 6.2937 6.2937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.8718 0.1332 ( 8133 PWs) bands (ev): -21.8901 -21.8901 -21.8898 -21.8898 -21.8752 -21.8751 -21.8741 -21.8740 -18.9238 -18.9236 -18.9185 -18.9184 -18.8967 -18.8965 -18.8938 -18.8936 -18.8918 -18.8916 -18.8895 -18.8894 -11.2672 -11.2669 -10.2800 -10.2793 -8.2407 -8.2404 -7.2151 -7.2147 -1.5719 -1.5686 -0.7461 -0.7390 -0.2765 -0.2597 -0.0645 -0.0632 0.6306 0.6319 0.9978 1.0170 1.7876 1.8004 3.0801 3.0947 3.3568 3.3658 3.6959 3.6999 4.6251 4.6306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.8718 0.6244 ( 8143 PWs) bands (ev): -21.8903 -21.8903 -21.8894 -21.8894 -21.8756 -21.8754 -21.8738 -21.8737 -18.9253 -18.9252 -18.9173 -18.9172 -18.8980 -18.8979 -18.8935 -18.8932 -18.8913 -18.8911 -18.8897 -18.8897 -11.2101 -11.2094 -10.2079 -10.2065 -8.1303 -8.1298 -7.0798 -7.0795 -2.1484 -2.1344 -1.4150 -1.4137 -0.8736 -0.8314 -0.1908 -0.1557 0.2581 0.2633 0.7783 0.7836 2.1150 2.1369 2.8209 2.8370 3.7760 3.7810 4.6839 4.6891 5.4508 5.4527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8997 0.7341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.8718 1.1155 ( 8147 PWs) bands (ev): -21.8902 -21.8901 -21.8888 -21.8887 -21.8756 -21.8754 -21.8736 -21.8735 -18.9255 -18.9255 -18.9163 -18.9162 -18.9018 -18.9018 -18.8949 -18.8947 -18.8890 -18.8889 -18.8872 -18.8872 -10.9463 -10.9455 -10.1498 -10.1485 -7.9617 -7.9616 -7.1188 -7.1185 -2.8844 -2.8707 -1.8287 -1.7847 -1.3910 -1.3550 -1.1445 -1.1422 -0.1272 -0.1191 0.1379 0.1387 2.8821 2.8972 3.7678 3.7878 4.8156 4.8219 5.2293 5.2307 6.0811 6.0855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0910 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.8718-1.3404 ( 8138 PWs) bands (ev): -21.8900 -21.8899 -21.8884 -21.8884 -21.8753 -21.8752 -21.8737 -21.8736 -18.9245 -18.9244 -18.9164 -18.9163 -18.9031 -18.9031 -18.8965 -18.8965 -18.8872 -18.8872 -18.8857 -18.8857 -10.6054 -10.6049 -10.3078 -10.3072 -7.7767 -7.7765 -7.4618 -7.4615 -2.6502 -2.6377 -2.5409 -2.5317 -1.2817 -1.2813 -1.1644 -1.1639 -0.4938 -0.4890 -0.2062 -0.2045 3.5704 3.5856 4.0419 4.0592 5.0031 5.0032 5.5799 5.5922 6.0834 6.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.8718-0.8492 ( 8136 PWs) bands (ev): -21.8898 -21.8898 -21.8886 -21.8886 -21.8749 -21.8749 -21.8741 -21.8741 -18.9221 -18.9221 -18.9178 -18.9178 -18.9000 -18.9000 -18.8966 -18.8965 -18.8886 -18.8886 -18.8874 -18.8874 -10.6965 -10.6965 -10.3668 -10.3668 -7.9000 -7.9000 -7.5553 -7.5553 -2.5963 -2.5963 -1.6293 -1.6293 -1.1279 -1.1279 -0.9013 -0.9013 -0.2402 -0.2402 0.1228 0.1228 3.0066 3.0066 3.9348 3.9348 4.6908 4.6908 5.2856 5.2856 5.5875 5.5875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.8718-0.3580 ( 8132 PWs) bands (ev): -21.8900 -21.8900 -21.8893 -21.8893 -21.8747 -21.8747 -21.8744 -21.8744 -18.9214 -18.9212 -18.9193 -18.9192 -18.8968 -18.8966 -18.8943 -18.8942 -18.8918 -18.8916 -18.8894 -18.8893 -11.0772 -11.0772 -10.2982 -10.2982 -8.1809 -8.1808 -7.3712 -7.3709 -1.8781 -1.8751 -1.2706 -1.2682 -0.6628 -0.6490 0.0553 0.0693 0.2549 0.2564 0.9453 0.9482 2.3412 2.3419 2.8110 2.8262 3.8753 3.8790 4.3048 4.3197 4.9823 4.9837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9490 0.8588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.3628 0.1438 ( 8119 PWs) bands (ev): -21.8906 -21.8906 -21.8903 -21.8902 -21.8763 -21.8762 -21.8744 -21.8743 -18.9271 -18.9270 -18.9177 -18.9177 -18.8985 -18.8984 -18.8959 -18.8957 -18.8936 -18.8934 -18.8865 -18.8865 -11.7038 -11.7035 -10.3126 -10.3120 -7.8801 -7.8799 -6.4036 -6.4036 -2.0420 -2.0386 -1.4324 -1.4316 -0.7286 -0.7239 -0.3624 -0.3581 0.5079 0.5173 0.9490 0.9517 2.2247 2.2298 3.7104 3.7144 4.3532 4.3568 4.9549 4.9657 5.5976 5.6056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.3628 0.6350 ( 8118 PWs) bands (ev): -21.8907 -21.8906 -21.8900 -21.8899 -21.8762 -21.8761 -21.8741 -21.8740 -18.9272 -18.9272 -18.9173 -18.9173 -18.8971 -18.8968 -18.8956 -18.8954 -18.8936 -18.8935 -18.8878 -18.8878 -11.5893 -11.5888 -10.2523 -10.2510 -7.9269 -7.9264 -6.5067 -6.5066 -2.2643 -2.2535 -1.7391 -1.7382 -0.9394 -0.9209 0.1480 0.1506 0.7006 0.7027 0.8521 0.8552 2.1452 2.1567 3.1001 3.1117 3.4038 3.4115 5.3358 5.3431 5.7495 5.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.3628 1.1262 ( 8143 PWs) bands (ev): -21.8903 -21.8903 -21.8894 -21.8894 -21.8756 -21.8754 -21.8738 -21.8737 -18.9253 -18.9252 -18.9173 -18.9172 -18.8980 -18.8979 -18.8935 -18.8932 -18.8913 -18.8911 -18.8897 -18.8897 -11.2101 -11.2094 -10.2079 -10.2065 -8.1303 -8.1298 -7.0798 -7.0795 -2.1484 -2.1344 -1.4150 -1.4137 -0.8736 -0.8314 -0.1908 -0.1557 0.2581 0.2633 0.7783 0.7836 2.1150 2.1369 2.8209 2.8370 3.7760 3.7810 4.6839 4.6891 5.4508 5.4527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8997 0.7341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.3628-1.3297 ( 8140 PWs) bands (ev): -21.8900 -21.8900 -21.8891 -21.8891 -21.8748 -21.8747 -21.8739 -21.8739 -18.9226 -18.9225 -18.9184 -18.9182 -18.8978 -18.8976 -18.8946 -18.8945 -18.8903 -18.8902 -18.8884 -18.8884 -10.6872 -10.6867 -10.5234 -10.5229 -7.9598 -7.9597 -7.7900 -7.7895 -1.3954 -1.3936 -1.3492 -1.3384 -0.7962 -0.7886 -0.5894 -0.5842 0.2200 0.2294 0.3521 0.3582 2.4905 2.5093 2.9693 2.9845 4.1118 4.1160 4.4103 4.4230 4.8728 4.8824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.3628-0.8385 ( 8132 PWs) bands (ev): -21.8900 -21.8900 -21.8893 -21.8893 -21.8747 -21.8747 -21.8744 -21.8744 -18.9214 -18.9212 -18.9193 -18.9192 -18.8968 -18.8966 -18.8943 -18.8942 -18.8918 -18.8916 -18.8894 -18.8893 -11.0772 -11.0772 -10.2982 -10.2982 -8.1809 -8.1808 -7.3712 -7.3709 -1.8781 -1.8751 -1.2706 -1.2682 -0.6628 -0.6490 0.0553 0.0693 0.2549 0.2564 0.9453 0.9482 2.3412 2.3419 2.8110 2.8262 3.8753 3.8790 4.3048 4.3197 4.9823 4.9837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9490 0.8588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.3628-0.3473 ( 8108 PWs) bands (ev): -21.8903 -21.8903 -21.8898 -21.8898 -21.8757 -21.8757 -21.8744 -21.8744 -18.9244 -18.9244 -18.9180 -18.9180 -18.8978 -18.8978 -18.8947 -18.8947 -18.8930 -18.8930 -18.8882 -18.8882 -11.5210 -11.5210 -10.2613 -10.2613 -8.0764 -8.0764 -6.7532 -6.7532 -1.9239 -1.9239 -1.5322 -1.5322 -0.4814 -0.4814 -0.1272 -0.1272 0.5938 0.5938 1.0650 1.0650 2.1932 2.1932 3.3922 3.3922 3.8035 3.8035 4.8199 4.8199 5.4093 5.4093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0925 0.0905 ( 8118 PWs) bands (ev): -21.8909 -21.8909 -21.8905 -21.8905 -21.8767 -21.8767 -21.8745 -21.8745 -18.9287 -18.9287 -18.9178 -18.9178 -18.8997 -18.8997 -18.8969 -18.8969 -18.8937 -18.8937 -18.8849 -18.8849 -11.8589 -11.8589 -10.3844 -10.3844 -7.6260 -7.6260 -6.0393 -6.0393 -2.2011 -2.2011 -1.6905 -1.6905 -0.8771 -0.8771 -0.6520 -0.6520 0.3436 0.3436 1.1528 1.1528 2.1650 2.1650 4.3729 4.3729 4.8661 4.8661 5.7630 5.7630 5.9096 5.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0925 0.5817 ( 8119 PWs) bands (ev): -21.8906 -21.8906 -21.8903 -21.8902 -21.8763 -21.8762 -21.8744 -21.8743 -18.9271 -18.9270 -18.9177 -18.9177 -18.8985 -18.8984 -18.8959 -18.8957 -18.8936 -18.8934 -18.8865 -18.8865 -11.7038 -11.7035 -10.3126 -10.3120 -7.8801 -7.8799 -6.4036 -6.4036 -2.0420 -2.0386 -1.4324 -1.4316 -0.7286 -0.7239 -0.3624 -0.3581 0.5079 0.5173 0.9490 0.9517 2.2247 2.2298 3.7104 3.7144 4.3532 4.3568 4.9549 4.9657 5.5976 5.6055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0925 1.0729 ( 8133 PWs) bands (ev): -21.8901 -21.8901 -21.8898 -21.8898 -21.8752 -21.8751 -21.8741 -21.8740 -18.9238 -18.9236 -18.9185 -18.9184 -18.8967 -18.8965 -18.8938 -18.8936 -18.8918 -18.8916 -18.8895 -18.8894 -11.2672 -11.2669 -10.2800 -10.2793 -8.2407 -8.2404 -7.2151 -7.2147 -1.5719 -1.5686 -0.7461 -0.7390 -0.2765 -0.2597 -0.0645 -0.0632 0.6306 0.6319 0.9978 1.0170 1.7876 1.8004 3.0801 3.0947 3.3568 3.3658 3.6959 3.6999 4.6251 4.6306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0925-1.3830 ( 8142 PWs) bands (ev): -21.8898 -21.8898 -21.8898 -21.8898 -21.8743 -21.8743 -21.8742 -21.8742 -18.9207 -18.9207 -18.9205 -18.9205 -18.8949 -18.8949 -18.8947 -18.8947 -18.8901 -18.8901 -18.8900 -18.8900 -10.6752 -10.6752 -10.6751 -10.6751 -7.9860 -7.9860 -7.9857 -7.9857 -0.8701 -0.8701 -0.8682 -0.8682 0.2079 0.2079 0.2264 0.2264 0.6572 0.6572 0.6936 0.6936 1.9992 1.9992 2.0319 2.0319 3.3396 3.3396 3.3523 3.3523 4.3020 4.3020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.8508 ev ! total energy = -351.25835350 Ry Harris-Foulkes estimate = -351.25835349 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -510.37048011 Ry hartree contribution = 267.55135933 Ry xc contribution = -77.26346853 Ry ewald contribution = -31.17556628 Ry smearing contrib. (-TS) = -0.00019791 Ry convergence has been achieved in 10 iterations Writing output data file BiSe.save init_run : 30.91s CPU 39.26s WALL ( 1 calls) electrons : 925.16s CPU 932.63s WALL ( 1 calls) Called by init_run: wfcinit : 24.25s CPU 25.72s WALL ( 1 calls) potinit : 0.86s CPU 2.28s WALL ( 1 calls) Called by electrons: c_bands : 650.41s CPU 654.45s WALL ( 11 calls) sum_band : 268.12s CPU 269.85s WALL ( 11 calls) v_of_rho : 1.09s CPU 1.99s WALL ( 11 calls) v_h : 0.12s CPU 0.16s WALL ( 11 calls) v_xc : 0.97s CPU 1.47s WALL ( 11 calls) newd : 4.93s CPU 5.11s WALL ( 11 calls) mix_rho : 0.80s CPU 1.55s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.79s CPU 1.16s WALL ( 2576 calls) cegterg : 636.99s CPU 640.81s WALL ( 1232 calls) Called by sum_band: sum_band:bec : 2.35s CPU 2.84s WALL ( 1232 calls) addusdens : 2.72s CPU 2.74s WALL ( 11 calls) Called by *egterg: h_psi : 556.26s CPU 561.38s WALL ( 4476 calls) s_psi : 11.95s CPU 12.05s WALL ( 4476 calls) g_psi : 0.41s CPU 0.42s WALL ( 3132 calls) cdiaghg : 41.45s CPU 40.93s WALL ( 4252 calls) cegterg:over : 19.40s CPU 18.56s WALL ( 3132 calls) cegterg:upda : 4.30s CPU 5.50s WALL ( 3132 calls) cegterg:last : 2.54s CPU 3.03s WALL ( 1232 calls) Called by h_psi: h_psi:vloc : 529.48s CPU 533.48s WALL ( 4476 calls) h_psi:vnl : 26.21s CPU 27.08s WALL ( 4476 calls) add_vuspsi : 8.39s CPU 9.84s WALL ( 4476 calls) General routines calbec : 24.92s CPU 23.82s WALL ( 5708 calls) fft : 1.96s CPU 3.17s WALL ( 335 calls) ffts : 0.19s CPU 0.34s WALL ( 88 calls) fftw : 436.14s CPU 437.36s WALL ( 710696 calls) interpolate : 0.80s CPU 0.95s WALL ( 88 calls) Parallel routines fft_scatter : 223.56s CPU 222.40s WALL ( 711119 calls) PWSCF : 16m16.34s CPU 17m22.40s WALL This run was terminated on: 17:29:14 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=