Program PWSCF v.5.1.1 starts on 18Jul2015 at 22: 8:31 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 68 60 18 1714 1425 243 Max 69 61 19 1717 1440 246 Sum 3295 2921 899 82333 68799 11743 bravais-lattice index = 14 lattice parameter (alat) = 24.2936 a.u. unit-cell volume = 1581.6228 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 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)= 24.293585 celldm(2)= 0.998664 celldm(3)= 0.337196 celldm(4)= 0.164858 celldm(5)= 0.172558 celldm(6)= 0.943074 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.941814 0.332138 0.000000 ) a(3) = ( 0.058186 0.002153 0.332131 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.835611 -0.156810 ) b(2) = ( 0.000000 3.010797 -0.019515 ) b(3) = ( 0.000000 0.000000 3.010860 ) PseudoPot. # 1 for Pb read from file: /home/autes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Se 6.00 78.96000 Se( 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 0.5018100), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 1.0036199), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -1.5054299), wk = 0.0046296 k( 5) = ( 0.0000000 0.5017994 -0.0032525), wk = 0.0092593 k( 6) = ( 0.0000000 0.5017994 0.4985575), wk = 0.0092593 k( 7) = ( 0.0000000 0.5017994 1.0003674), wk = 0.0092593 k( 8) = ( 0.0000000 0.5017994 -1.5086824), wk = 0.0092593 k( 9) = ( 0.0000000 0.5017994 -1.0068724), wk = 0.0092593 k( 10) = ( 0.0000000 0.5017994 -0.5050624), wk = 0.0092593 k( 11) = ( 0.0000000 1.0035988 -0.0065050), wk = 0.0092593 k( 12) = ( 0.0000000 1.0035988 0.4953050), wk = 0.0092593 k( 13) = ( 0.0000000 1.0035988 0.9971150), wk = 0.0092593 k( 14) = ( 0.0000000 1.0035988 -1.5119348), wk = 0.0092593 k( 15) = ( 0.0000000 1.0035988 -1.0101249), wk = 0.0092593 k( 16) = ( 0.0000000 1.0035988 -0.5083149), wk = 0.0092593 k( 17) = ( 0.0000000 -1.5053983 0.0097574), wk = 0.0046296 k( 18) = ( 0.0000000 -1.5053983 0.5115674), wk = 0.0092593 k( 19) = ( 0.0000000 -1.5053983 1.0133774), wk = 0.0092593 k( 20) = ( 0.0000000 -1.5053983 -1.4956724), wk = 0.0046296 k( 21) = ( 0.1666667 -0.4726018 -0.0261350), wk = 0.0092593 k( 22) = ( 0.1666667 -0.4726018 0.4756749), wk = 0.0092593 k( 23) = ( 0.1666667 -0.4726018 0.9774849), wk = 0.0092593 k( 24) = ( 0.1666667 -0.4726018 -1.5315649), wk = 0.0092593 k( 25) = ( 0.1666667 -0.4726018 -1.0297550), wk = 0.0092593 k( 26) = ( 0.1666667 -0.4726018 -0.5279450), wk = 0.0092593 k( 27) = ( 0.1666667 0.0291977 -0.0293875), wk = 0.0092593 k( 28) = ( 0.1666667 0.0291977 0.4724224), wk = 0.0092593 k( 29) = ( 0.1666667 0.0291977 0.9742324), wk = 0.0092593 k( 30) = ( 0.1666667 0.0291977 -1.5348174), wk = 0.0092593 k( 31) = ( 0.1666667 0.0291977 -1.0330075), wk = 0.0092593 k( 32) = ( 0.1666667 0.0291977 -0.5311975), wk = 0.0092593 k( 33) = ( 0.1666667 0.5309971 -0.0326400), wk = 0.0092593 k( 34) = ( 0.1666667 0.5309971 0.4691700), wk = 0.0092593 k( 35) = ( 0.1666667 0.5309971 0.9709799), wk = 0.0092593 k( 36) = ( 0.1666667 0.5309971 -1.5380699), wk = 0.0092593 k( 37) = ( 0.1666667 0.5309971 -1.0362599), wk = 0.0092593 k( 38) = ( 0.1666667 0.5309971 -0.5344500), wk = 0.0092593 k( 39) = ( 0.1666667 -1.9780000 -0.0163776), wk = 0.0092593 k( 40) = ( 0.1666667 -1.9780000 0.4854324), wk = 0.0092593 k( 41) = ( 0.1666667 -1.9780000 0.9872423), wk = 0.0092593 k( 42) = ( 0.1666667 -1.9780000 -1.5218075), wk = 0.0092593 k( 43) = ( 0.1666667 -1.9780000 -1.0199975), wk = 0.0092593 k( 44) = ( 0.1666667 -1.9780000 -0.5181876), wk = 0.0092593 k( 45) = ( 0.1666667 -1.4762006 -0.0196301), wk = 0.0092593 k( 46) = ( 0.1666667 -1.4762006 0.4821799), wk = 0.0092593 k( 47) = ( 0.1666667 -1.4762006 0.9839898), wk = 0.0092593 k( 48) = ( 0.1666667 -1.4762006 -1.5250600), wk = 0.0092593 k( 49) = ( 0.1666667 -1.4762006 -1.0232500), wk = 0.0092593 k( 50) = ( 0.1666667 -1.4762006 -0.5214400), wk = 0.0092593 k( 51) = ( 0.1666667 -0.9744012 -0.0228826), wk = 0.0092593 k( 52) = ( 0.1666667 -0.9744012 0.4789274), wk = 0.0092593 k( 53) = ( 0.1666667 -0.9744012 0.9807374), wk = 0.0092593 k( 54) = ( 0.1666667 -0.9744012 -1.5283124), wk = 0.0092593 k( 55) = ( 0.1666667 -0.9744012 -1.0265025), wk = 0.0092593 k( 56) = ( 0.1666667 -0.9744012 -0.5246925), wk = 0.0092593 k( 57) = ( 0.3333333 -0.9452035 -0.0522701), wk = 0.0092593 k( 58) = ( 0.3333333 -0.9452035 0.4495399), wk = 0.0092593 k( 59) = ( 0.3333333 -0.9452035 0.9513498), wk = 0.0092593 k( 60) = ( 0.3333333 -0.9452035 -1.5577000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.9452035 -1.0558900), wk = 0.0092593 k( 62) = ( 0.3333333 -0.9452035 -0.5540801), wk = 0.0092593 k( 63) = ( 0.3333333 -0.4434041 -0.0555226), wk = 0.0092593 k( 64) = ( 0.3333333 -0.4434041 0.4462874), wk = 0.0092593 k( 65) = ( 0.3333333 -0.4434041 0.9480974), wk = 0.0092593 k( 66) = ( 0.3333333 -0.4434041 -1.5609525), wk = 0.0092593 k( 67) = ( 0.3333333 -0.4434041 -1.0591425), wk = 0.0092593 k( 68) = ( 0.3333333 -0.4434041 -0.5573325), wk = 0.0092593 k( 69) = ( 0.3333333 0.0583953 -0.0587751), wk = 0.0092593 k( 70) = ( 0.3333333 0.0583953 0.4430349), wk = 0.0092593 k( 71) = ( 0.3333333 0.0583953 0.9448449), wk = 0.0092593 k( 72) = ( 0.3333333 0.0583953 -1.5642049), wk = 0.0092593 k( 73) = ( 0.3333333 0.0583953 -1.0623950), wk = 0.0092593 k( 74) = ( 0.3333333 0.0583953 -0.5605850), wk = 0.0092593 k( 75) = ( 0.3333333 -2.4506018 -0.0425126), wk = 0.0092593 k( 76) = ( 0.3333333 -2.4506018 0.4592973), wk = 0.0092593 k( 77) = ( 0.3333333 -2.4506018 0.9611073), wk = 0.0092593 k( 78) = ( 0.3333333 -2.4506018 -1.5479425), wk = 0.0092593 k( 79) = ( 0.3333333 -2.4506018 -1.0461326), wk = 0.0092593 k( 80) = ( 0.3333333 -2.4506018 -0.5443226), wk = 0.0092593 k( 81) = ( 0.3333333 -1.9488024 -0.0457651), wk = 0.0092593 k( 82) = ( 0.3333333 -1.9488024 0.4560448), wk = 0.0092593 k( 83) = ( 0.3333333 -1.9488024 0.9578548), wk = 0.0092593 k( 84) = ( 0.3333333 -1.9488024 -1.5511950), wk = 0.0092593 k( 85) = ( 0.3333333 -1.9488024 -1.0493851), wk = 0.0092593 k( 86) = ( 0.3333333 -1.9488024 -0.5475751), wk = 0.0092593 k( 87) = ( 0.3333333 -1.4470029 -0.0490176), wk = 0.0092593 k( 88) = ( 0.3333333 -1.4470029 0.4527924), wk = 0.0092593 k( 89) = ( 0.3333333 -1.4470029 0.9546023), wk = 0.0092593 k( 90) = ( 0.3333333 -1.4470029 -1.5544475), wk = 0.0092593 k( 91) = ( 0.3333333 -1.4470029 -1.0526375), wk = 0.0092593 k( 92) = ( 0.3333333 -1.4470029 -0.5508276), wk = 0.0092593 k( 93) = ( -0.5000000 1.4178053 0.0784051), wk = 0.0046296 k( 94) = ( -0.5000000 1.4178053 0.5802151), wk = 0.0092593 k( 95) = ( -0.5000000 1.4178053 1.0820251), wk = 0.0092593 k( 96) = ( -0.5000000 1.4178053 -1.4270247), wk = 0.0046296 k( 97) = ( -0.5000000 1.9196047 0.0751527), wk = 0.0092593 k( 98) = ( -0.5000000 1.9196047 0.5769626), wk = 0.0092593 k( 99) = ( -0.5000000 1.9196047 1.0787726), wk = 0.0092593 k( 100) = ( -0.5000000 1.9196047 -1.4302772), wk = 0.0092593 k( 101) = ( -0.5000000 1.9196047 -0.9284673), wk = 0.0092593 k( 102) = ( -0.5000000 1.9196047 -0.4266573), wk = 0.0092593 k( 103) = ( -0.5000000 2.4214041 0.0719002), wk = 0.0092593 k( 104) = ( -0.5000000 2.4214041 0.5737101), wk = 0.0092593 k( 105) = ( -0.5000000 2.4214041 1.0755201), wk = 0.0092593 k( 106) = ( -0.5000000 2.4214041 -1.4335297), wk = 0.0092593 k( 107) = ( -0.5000000 2.4214041 -0.9317198), wk = 0.0092593 k( 108) = ( -0.5000000 2.4214041 -0.4299098), wk = 0.0092593 k( 109) = ( -0.5000000 -0.0875930 0.0881626), wk = 0.0046296 k( 110) = ( -0.5000000 -0.0875930 0.5899725), wk = 0.0092593 k( 111) = ( -0.5000000 -0.0875930 1.0917825), wk = 0.0092593 k( 112) = ( -0.5000000 -0.0875930 -1.4172673), 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: 82333 G-vectors FFT dimensions: ( 120, 120, 40) Smooth grid: 68799 G-vectors FFT dimensions: ( 108, 108, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 374, 48) NL pseudopotentials 0.27 Mb ( 187, 96) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.01 Mb ( 1717) G-vector shells 0.01 Mb ( 1589) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.10 Mb ( 374, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.14 Mb ( 96, 2, 48) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 39.99779, renormalised to 40.00000 negative rho (up, down): 3.615E-06 0.000E+00 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 67.4 secs per-process dynamical memory: 79.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 = 8.65E-04, avg # of iterations = 1.5 negative rho (up, down): 2.121E-06 0.000E+00 total cpu time spent up to now is 158.2 secs total energy = -311.73816262 Ry Harris-Foulkes estimate = -311.88181899 Ry estimated scf accuracy < 0.34240370 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.56E-04, avg # of iterations = 2.2 negative rho (up, down): 1.121E-06 0.000E+00 total cpu time spent up to now is 206.6 secs total energy = -311.78357739 Ry Harris-Foulkes estimate = -311.78870614 Ry estimated scf accuracy < 0.02153755 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-05, avg # of iterations = 4.5 negative rho (up, down): 7.312E-07 0.000E+00 total cpu time spent up to now is 262.2 secs total energy = -311.78464303 Ry Harris-Foulkes estimate = -311.78543439 Ry estimated scf accuracy < 0.00562987 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 1.9 negative rho (up, down): 6.638E-07 0.000E+00 total cpu time spent up to now is 307.6 secs total energy = -311.78486891 Ry Harris-Foulkes estimate = -311.78497118 Ry estimated scf accuracy < 0.00115234 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-06, avg # of iterations = 4.2 negative rho (up, down): 3.911E-07 0.000E+00 total cpu time spent up to now is 365.1 secs total energy = -311.78495563 Ry Harris-Foulkes estimate = -311.78495573 Ry estimated scf accuracy < 0.00005052 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 2.1 negative rho (up, down): 2.599E-07 0.000E+00 total cpu time spent up to now is 419.2 secs total energy = -311.78496399 Ry Harris-Foulkes estimate = -311.78496553 Ry estimated scf accuracy < 0.00001131 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 2.0 negative rho (up, down): 1.881E-07 0.000E+00 total cpu time spent up to now is 475.8 secs total energy = -311.78496590 Ry Harris-Foulkes estimate = -311.78496603 Ry estimated scf accuracy < 0.00000092 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 1.7 negative rho (up, down): 1.577E-07 0.000E+00 total cpu time spent up to now is 521.3 secs total energy = -311.78496583 Ry Harris-Foulkes estimate = -311.78496598 Ry estimated scf accuracy < 0.00000040 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.91E-10, avg # of iterations = 2.0 negative rho (up, down): 1.432E-07 0.000E+00 total cpu time spent up to now is 569.1 secs total energy = -311.78496585 Ry Harris-Foulkes estimate = -311.78496589 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 2.0 negative rho (up, down): 1.277E-07 0.000E+00 total cpu time spent up to now is 617.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8611 PWs) bands (ev): -16.1788 -16.1788 -16.1722 -16.1722 -16.1564 -16.1564 -16.1545 -16.1545 -13.6681 -13.6681 -13.6191 -13.6191 -13.6016 -13.6016 -13.5991 -13.5991 -13.5902 -13.5902 -13.5763 -13.5763 -11.1353 -11.1353 -10.0772 -10.0772 -5.5362 -5.5362 -4.3954 -4.3954 -1.5583 -1.5583 -1.0080 -1.0080 -0.4742 -0.4742 -0.1066 -0.1066 0.4945 0.4945 1.5611 1.5611 2.6764 2.6764 4.6957 4.6957 5.6094 5.6094 5.8083 5.8083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5018 ( 8583 PWs) bands (ev): -16.1775 -16.1773 -16.1719 -16.1713 -16.1565 -16.1551 -16.1544 -16.1539 -13.6612 -13.6600 -13.6179 -13.6175 -13.6002 -13.5985 -13.5975 -13.5964 -13.5915 -13.5913 -13.5802 -13.5802 -11.0061 -11.0050 -10.0414 -10.0394 -5.8190 -5.8170 -4.8039 -4.8024 -1.4340 -1.4260 -0.7613 -0.7415 -0.2883 -0.2549 0.1782 0.1946 0.7408 0.7943 1.4154 1.4195 2.7543 2.7684 4.5888 4.6123 4.9289 4.9647 5.3846 5.4608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0036 ( 8594 PWs) bands (ev): -16.1744 -16.1744 -16.1714 -16.1707 -16.1551 -16.1538 -16.1534 -16.1531 -13.6461 -13.6424 -13.6212 -13.6198 -13.5995 -13.5970 -13.5932 -13.5932 -13.5895 -13.5870 -13.5853 -13.5852 -10.6584 -10.6568 -10.0293 -10.0271 -6.2621 -6.2599 -5.6223 -5.6196 -0.9736 -0.9655 -0.1443 -0.0824 0.1939 0.2732 0.5664 0.6105 0.9227 0.9540 1.4503 1.4989 2.7108 2.7207 3.7395 3.7715 4.1105 4.1354 4.6154 4.6498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-1.5054 ( 8588 PWs) bands (ev): -16.1722 -16.1722 -16.1719 -16.1719 -16.1534 -16.1534 -16.1531 -16.1531 -13.6322 -13.6322 -13.6281 -13.6281 -13.5970 -13.5970 -13.5949 -13.5949 -13.5858 -13.5858 -13.5837 -13.5837 -10.2473 -10.2473 -10.2471 -10.2471 -6.2358 -6.2358 -6.2349 -6.2349 -0.2564 -0.2564 -0.2491 -0.2491 0.6447 0.6447 0.7020 0.7020 1.2007 1.2007 1.3022 1.3022 2.8416 2.8416 2.9391 2.9391 4.1527 4.1527 4.2056 4.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5018-0.0033 ( 8583 PWs) bands (ev): -16.1775 -16.1773 -16.1719 -16.1713 -16.1565 -16.1551 -16.1544 -16.1539 -13.6612 -13.6600 -13.6179 -13.6175 -13.6002 -13.5985 -13.5975 -13.5964 -13.5915 -13.5913 -13.5802 -13.5802 -11.0061 -11.0050 -10.0414 -10.0394 -5.8190 -5.8170 -4.8039 -4.8024 -1.4340 -1.4260 -0.7613 -0.7415 -0.2883 -0.2549 0.1782 0.1946 0.7408 0.7943 1.4154 1.4195 2.7543 2.7684 4.5888 4.6123 4.9289 4.9647 5.3846 5.4608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5018 0.4986 ( 8595 PWs) bands (ev): -16.1767 -16.1767 -16.1708 -16.1708 -16.1557 -16.1557 -16.1534 -16.1534 -13.6548 -13.6548 -13.6165 -13.6165 -13.5996 -13.5996 -13.5958 -13.5958 -13.5916 -13.5916 -13.5832 -13.5832 -10.8678 -10.8678 -10.0076 -10.0076 -5.9741 -5.9741 -5.0830 -5.0830 -1.3172 -1.3172 -1.1312 -1.1312 -0.1889 -0.1889 0.4571 0.4571 1.1736 1.1736 1.4330 1.4330 2.8776 2.8776 4.1340 4.1340 4.6026 4.6026 5.1303 5.1303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5018 1.0004 ( 8608 PWs) bands (ev): -16.1749 -16.1746 -16.1703 -16.1696 -16.1564 -16.1557 -16.1533 -16.1531 -13.6477 -13.6440 -13.6200 -13.6197 -13.6081 -13.6069 -13.5969 -13.5959 -13.5867 -13.5855 -13.5836 -13.5834 -10.5202 -10.5191 -9.9896 -9.9887 -6.1821 -6.1818 -5.6447 -5.6432 -1.2900 -1.2774 -0.7910 -0.7823 -0.2450 -0.2123 0.5775 0.5904 0.8122 0.8257 1.3059 1.3132 3.0681 3.0795 3.7009 3.7262 4.4630 4.4748 4.9043 4.9269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5018-1.5087 ( 8615 PWs) bands (ev): -16.1734 -16.1727 -16.1704 -16.1702 -16.1565 -16.1562 -16.1539 -16.1534 -13.6436 -13.6416 -13.6293 -13.6246 -13.6107 -13.6073 -13.6001 -13.5984 -13.5832 -13.5830 -13.5809 -13.5795 -10.1795 -10.1794 -10.1339 -10.1338 -6.1115 -6.1111 -6.0610 -6.0586 -0.7343 -0.7018 -0.6750 -0.6150 -0.1772 -0.1602 -0.0486 -0.0462 0.6641 0.6756 0.7619 0.7742 3.1657 3.2247 3.7475 3.7637 4.6221 4.6425 4.8889 4.9331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5018-1.0069 ( 8610 PWs) bands (ev): -16.1744 -16.1726 -16.1707 -16.1706 -16.1574 -16.1562 -16.1548 -16.1541 -13.6483 -13.6477 -13.6258 -13.6203 -13.6076 -13.6058 -13.6006 -13.5976 -13.5878 -13.5855 -13.5837 -13.5816 -10.5553 -10.5540 -9.9559 -9.9532 -6.1440 -6.1405 -5.5216 -5.5180 -1.3862 -1.3484 -0.8639 -0.8575 -0.3399 -0.2642 0.5859 0.5884 0.7189 0.7426 1.2004 1.2220 2.9283 2.9839 3.6219 3.6609 4.3684 4.3969 4.9835 4.9892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5018-0.5051 ( 8598 PWs) bands (ev): -16.1765 -16.1755 -16.1713 -16.1705 -16.1577 -16.1555 -16.1548 -16.1545 -13.6573 -13.6573 -13.6167 -13.6160 -13.6036 -13.6016 -13.5986 -13.5964 -13.5916 -13.5912 -13.5838 -13.5836 -10.8850 -10.8836 -9.9932 -9.9898 -5.9040 -5.9003 -4.9640 -4.9615 -1.4614 -1.4284 -1.2204 -1.2183 -0.3889 -0.3512 0.5371 0.5469 1.1690 1.2033 1.3852 1.3948 2.7964 2.8280 3.9848 3.9906 4.3697 4.3919 5.1477 5.1517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0036-0.0065 ( 8594 PWs) bands (ev): -16.1744 -16.1744 -16.1714 -16.1707 -16.1551 -16.1538 -16.1534 -16.1531 -13.6461 -13.6424 -13.6212 -13.6198 -13.5995 -13.5970 -13.5932 -13.5932 -13.5895 -13.5870 -13.5853 -13.5852 -10.6584 -10.6568 -10.0293 -10.0271 -6.2621 -6.2599 -5.6223 -5.6196 -0.9736 -0.9655 -0.1443 -0.0824 0.1939 0.2732 0.5664 0.6105 0.9227 0.9540 1.4503 1.4989 2.7108 2.7207 3.7395 3.7715 4.1105 4.1354 4.6154 4.6498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0036 0.4953 ( 8608 PWs) bands (ev): -16.1749 -16.1746 -16.1703 -16.1696 -16.1564 -16.1557 -16.1533 -16.1531 -13.6477 -13.6440 -13.6200 -13.6197 -13.6081 -13.6069 -13.5969 -13.5959 -13.5867 -13.5855 -13.5836 -13.5834 -10.5202 -10.5191 -9.9896 -9.9887 -6.1821 -6.1818 -5.6447 -5.6432 -1.2900 -1.2774 -0.7910 -0.7823 -0.2450 -0.2123 0.5775 0.5904 0.8122 0.8257 1.3059 1.3132 3.0681 3.0795 3.7009 3.7262 4.4630 4.4748 4.9043 4.9269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0036 0.9971 ( 8618 PWs) bands (ev): -16.1747 -16.1747 -16.1685 -16.1685 -16.1596 -16.1596 -16.1544 -16.1544 -13.6546 -13.6546 -13.6363 -13.6363 -13.6131 -13.6131 -13.6013 -13.6013 -13.5805 -13.5805 -13.5772 -13.5772 -10.2104 -10.2104 -9.9228 -9.9228 -5.9458 -5.9458 -5.6612 -5.6612 -2.0578 -2.0578 -1.0103 -1.0103 -0.7178 -0.7178 -0.3694 -0.3694 0.3054 0.3054 0.5588 0.5588 3.4729 3.4729 4.6037 4.6037 5.2468 5.2468 6.0077 6.0077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0036-1.5119 ( 8632 PWs) bands (ev): -16.1746 -16.1736 -16.1687 -16.1685 -16.1613 -16.1612 -16.1559 -16.1552 -13.6623 -13.6609 -13.6500 -13.6488 -13.6135 -13.6118 -13.6033 -13.6016 -13.5782 -13.5774 -13.5737 -13.5728 -10.0085 -10.0082 -9.9256 -9.9252 -5.7665 -5.7665 -5.6645 -5.6623 -1.9344 -1.9297 -1.8971 -1.8754 -0.8166 -0.8074 -0.7223 -0.7213 0.0775 0.0919 0.2244 0.2314 3.9908 4.0407 4.4487 4.4914 5.7117 5.7404 6.0748 6.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0036-1.0101 ( 8630 PWs) bands (ev): -16.1746 -16.1716 -16.1704 -16.1691 -16.1602 -16.1596 -16.1566 -16.1552 -13.6573 -13.6556 -13.6422 -13.6399 -13.6128 -13.6100 -13.6049 -13.6014 -13.5827 -13.5802 -13.5772 -13.5751 -10.2787 -10.2777 -9.8574 -9.8553 -5.9313 -5.9289 -5.4809 -5.4772 -2.1640 -2.1215 -1.2301 -1.0719 -0.8948 -0.7566 -0.4508 -0.4500 0.3204 0.3414 0.5686 0.5703 3.3598 3.4084 4.5767 4.6447 5.1986 5.2146 5.8756 5.8862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0036-0.5083 ( 8610 PWs) bands (ev): -16.1744 -16.1726 -16.1707 -16.1706 -16.1574 -16.1562 -16.1548 -16.1541 -13.6483 -13.6477 -13.6258 -13.6203 -13.6076 -13.6058 -13.6006 -13.5976 -13.5878 -13.5855 -13.5837 -13.5816 -10.5553 -10.5540 -9.9559 -9.9532 -6.1440 -6.1405 -5.5216 -5.5180 -1.3862 -1.3484 -0.8639 -0.8575 -0.3399 -0.2642 0.5859 0.5884 0.7189 0.7426 1.2004 1.2220 2.9283 2.9839 3.6219 3.6609 4.3684 4.3969 4.9835 4.9892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.5054 0.0098 ( 8588 PWs) bands (ev): -16.1722 -16.1722 -16.1719 -16.1719 -16.1534 -16.1534 -16.1531 -16.1531 -13.6322 -13.6322 -13.6281 -13.6281 -13.5970 -13.5970 -13.5949 -13.5949 -13.5858 -13.5858 -13.5837 -13.5837 -10.2473 -10.2473 -10.2471 -10.2471 -6.2358 -6.2358 -6.2349 -6.2349 -0.2564 -0.2564 -0.2491 -0.2491 0.6447 0.6447 0.7020 0.7020 1.2007 1.2007 1.3022 1.3022 2.8416 2.8416 2.9391 2.9391 4.1527 4.1527 4.2056 4.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.5054 0.5116 ( 8615 PWs) bands (ev): -16.1734 -16.1727 -16.1704 -16.1702 -16.1565 -16.1562 -16.1539 -16.1534 -13.6436 -13.6416 -13.6293 -13.6246 -13.6107 -13.6073 -13.6001 -13.5984 -13.5832 -13.5830 -13.5809 -13.5795 -10.1795 -10.1794 -10.1339 -10.1338 -6.1115 -6.1111 -6.0610 -6.0586 -0.7343 -0.7018 -0.6750 -0.6150 -0.1772 -0.1602 -0.0486 -0.0462 0.6641 0.6756 0.7619 0.7742 3.1657 3.2247 3.7475 3.7637 4.6221 4.6425 4.8889 4.9331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.5054 1.0134 ( 8632 PWs) bands (ev): -16.1746 -16.1736 -16.1687 -16.1685 -16.1613 -16.1612 -16.1559 -16.1552 -13.6623 -13.6609 -13.6500 -13.6488 -13.6135 -13.6118 -13.6033 -13.6016 -13.5782 -13.5774 -13.5737 -13.5728 -10.0085 -10.0082 -9.9256 -9.9252 -5.7665 -5.7665 -5.6645 -5.6623 -1.9344 -1.9297 -1.8971 -1.8754 -0.8166 -0.8074 -0.7223 -0.7213 0.0775 0.0919 0.2244 0.2314 3.9908 4.0407 4.4487 4.4914 5.7117 5.7404 6.0748 6.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.5054-1.4957 ( 8632 PWs) bands (ev): -16.1747 -16.1747 -16.1681 -16.1681 -16.1637 -16.1637 -16.1562 -16.1562 -13.6686 -13.6686 -13.6663 -13.6663 -13.6117 -13.6117 -13.6024 -13.6024 -13.5748 -13.5748 -13.5698 -13.5698 -9.9160 -9.9160 -9.8175 -9.8175 -5.5351 -5.5351 -5.4029 -5.4029 -2.4458 -2.4458 -2.4189 -2.4189 -1.3438 -1.3438 -1.2658 -1.2658 0.1276 0.1276 0.2985 0.2985 4.4468 4.4468 4.6611 4.6611 6.1443 6.1443 6.2558 6.2558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4726-0.0261 ( 8583 PWs) bands (ev): -16.1775 -16.1773 -16.1719 -16.1713 -16.1565 -16.1551 -16.1544 -16.1539 -13.6612 -13.6600 -13.6179 -13.6175 -13.6002 -13.5985 -13.5975 -13.5964 -13.5915 -13.5913 -13.5802 -13.5802 -11.0061 -11.0050 -10.0414 -10.0394 -5.8190 -5.8170 -4.8039 -4.8024 -1.4340 -1.4260 -0.7613 -0.7415 -0.2883 -0.2549 0.1782 0.1946 0.7408 0.7943 1.4154 1.4195 2.7543 2.7684 4.5888 4.6123 4.9289 4.9647 5.3846 5.4608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4726 0.4757 ( 8609 PWs) bands (ev): -16.1765 -16.1755 -16.1713 -16.1705 -16.1577 -16.1555 -16.1548 -16.1545 -13.6573 -13.6573 -13.6167 -13.6160 -13.6036 -13.6016 -13.5986 -13.5964 -13.5916 -13.5912 -13.5838 -13.5836 -10.8850 -10.8836 -9.9932 -9.9898 -5.9039 -5.9003 -4.9640 -4.9615 -1.4614 -1.4284 -1.2206 -1.2185 -0.3889 -0.3512 0.5373 0.5470 1.1691 1.2033 1.3852 1.3948 2.8043 2.8363 3.9932 4.0005 4.3692 4.3921 5.0678 5.0717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4726 0.9775 ( 8618 PWs) bands (ev): -16.1744 -16.1726 -16.1707 -16.1706 -16.1574 -16.1562 -16.1548 -16.1541 -13.6483 -13.6477 -13.6258 -13.6203 -13.6076 -13.6058 -13.6006 -13.5976 -13.5878 -13.5855 -13.5837 -13.5816 -10.5553 -10.5540 -9.9559 -9.9532 -6.1440 -6.1405 -5.5216 -5.5180 -1.3862 -1.3484 -0.8642 -0.8579 -0.3399 -0.2642 0.5859 0.5884 0.7190 0.7427 1.2006 1.2222 2.9350 2.9912 3.6232 3.6629 4.3806 4.4090 4.9588 4.9625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4726-1.5316 ( 8613 PWs) bands (ev): -16.1734 -16.1727 -16.1704 -16.1702 -16.1565 -16.1562 -16.1539 -16.1534 -13.6436 -13.6416 -13.6293 -13.6246 -13.6107 -13.6073 -13.6001 -13.5984 -13.5832 -13.5830 -13.5809 -13.5795 -10.1795 -10.1794 -10.1339 -10.1338 -6.1115 -6.1111 -6.0610 -6.0586 -0.7343 -0.7019 -0.6750 -0.6149 -0.1775 -0.1604 -0.0484 -0.0460 0.6640 0.6756 0.7619 0.7742 3.1663 3.2250 3.7473 3.7628 4.6205 4.6435 4.8911 4.9315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4726-1.0298 ( 8599 PWs) bands (ev): -16.1749 -16.1746 -16.1703 -16.1696 -16.1564 -16.1557 -16.1533 -16.1531 -13.6477 -13.6440 -13.6200 -13.6197 -13.6081 -13.6069 -13.5969 -13.5959 -13.5867 -13.5855 -13.5836 -13.5834 -10.5202 -10.5191 -9.9896 -9.9887 -6.1821 -6.1818 -5.6447 -5.6432 -1.2900 -1.2774 -0.7907 -0.7819 -0.2449 -0.2123 0.5774 0.5903 0.8122 0.8258 1.3056 1.3129 3.0609 3.0722 3.7004 3.7249 4.4484 4.4629 4.9225 4.9484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4726-0.5279 ( 8597 PWs) bands (ev): -16.1767 -16.1767 -16.1708 -16.1708 -16.1557 -16.1557 -16.1534 -16.1534 -13.6548 -13.6548 -13.6165 -13.6165 -13.5996 -13.5996 -13.5958 -13.5958 -13.5916 -13.5916 -13.5832 -13.5832 -10.8678 -10.8678 -10.0076 -10.0076 -5.9741 -5.9741 -5.0830 -5.0830 -1.3170 -1.3170 -1.1311 -1.1311 -0.1889 -0.1889 0.4570 0.4570 1.1735 1.1736 1.4329 1.4330 2.8691 2.8695 4.1209 4.1255 4.6057 4.6097 5.1972 5.2155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0292-0.0294 ( 8579 PWs) bands (ev): -16.1788 -16.1788 -16.1722 -16.1722 -16.1564 -16.1564 -16.1545 -16.1545 -13.6681 -13.6681 -13.6191 -13.6191 -13.6016 -13.6016 -13.5991 -13.5991 -13.5902 -13.5902 -13.5763 -13.5763 -11.1353 -11.1353 -10.0772 -10.0772 -5.5362 -5.5362 -4.3954 -4.3954 -1.5580 -1.5580 -1.0080 -1.0080 -0.4742 -0.4742 -0.1067 -0.1066 0.4945 0.4945 1.5609 1.5609 2.6622 2.6623 4.7726 4.7827 5.5605 5.5824 5.8393 5.8439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0292 0.4724 ( 8583 PWs) bands (ev): -16.1775 -16.1773 -16.1719 -16.1713 -16.1565 -16.1551 -16.1544 -16.1539 -13.6612 -13.6600 -13.6179 -13.6175 -13.6002 -13.5985 -13.5975 -13.5964 -13.5915 -13.5913 -13.5802 -13.5802 -11.0061 -11.0050 -10.0414 -10.0394 -5.8190 -5.8170 -4.8039 -4.8024 -1.4340 -1.4260 -0.7613 -0.7415 -0.2883 -0.2549 0.1782 0.1946 0.7408 0.7943 1.4154 1.4195 2.7543 2.7684 4.5888 4.6123 4.9289 4.9647 5.3846 5.4608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0292 0.9742 ( 8604 PWs) bands (ev): -16.1745 -16.1744 -16.1714 -16.1707 -16.1551 -16.1538 -16.1534 -16.1531 -13.6461 -13.6424 -13.6212 -13.6198 -13.5995 -13.5970 -13.5932 -13.5932 -13.5895 -13.5870 -13.5853 -13.5852 -10.6584 -10.6568 -10.0293 -10.0271 -6.2621 -6.2599 -5.6223 -5.6196 -0.9738 -0.9658 -0.1443 -0.0824 0.1939 0.2732 0.5665 0.6107 0.9228 0.9541 1.4502 1.4989 2.7124 2.7221 3.7486 3.7809 4.1114 4.1373 4.6214 4.6546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0292-1.5348 ( 8591 PWs) bands (ev): -16.1722 -16.1722 -16.1719 -16.1719 -16.1534 -16.1534 -16.1531 -16.1531 -13.6322 -13.6322 -13.6281 -13.6281 -13.5970 -13.5970 -13.5949 -13.5949 -13.5858 -13.5858 -13.5837 -13.5837 -10.2473 -10.2473 -10.2471 -10.2471 -6.2358 -6.2358 -6.2349 -6.2349 -0.2567 -0.2561 -0.2495 -0.2488 0.6447 0.6447 0.7020 0.7020 1.2004 1.2010 1.3020 1.3025 2.8410 2.8423 2.9385 2.9398 4.1485 4.1570 4.2012 4.2099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0292-1.0330 ( 8597 PWs) bands (ev): -16.1745 -16.1744 -16.1714 -16.1707 -16.1551 -16.1538 -16.1534 -16.1531 -13.6461 -13.6424 -13.6212 -13.6198 -13.5995 -13.5970 -13.5932 -13.5932 -13.5895 -13.5870 -13.5853 -13.5852 -10.6584 -10.6568 -10.0293 -10.0271 -6.2621 -6.2599 -5.6223 -5.6196 -0.9731 -0.9650 -0.1443 -0.0825 0.1938 0.2731 0.5662 0.6103 0.9226 0.9539 1.4503 1.4990 2.7075 2.7176 3.7220 3.7534 4.1089 4.1320 4.6061 4.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0292-0.5312 ( 8587 PWs) bands (ev): -16.1775 -16.1773 -16.1719 -16.1713 -16.1565 -16.1551 -16.1544 -16.1539 -13.6612 -13.6600 -13.6179 -13.6175 -13.6002 -13.5985 -13.5975 -13.5964 -13.5915 -13.5913 -13.5802 -13.5802 -11.0061 -11.0050 -10.0414 -10.0394 -5.8191 -5.8170 -4.8039 -4.8024 -1.4335 -1.4256 -0.7613 -0.7415 -0.2883 -0.2550 0.1782 0.1946 0.7409 0.7944 1.4154 1.4194 2.7346 2.7486 4.5799 4.6085 5.0337 5.0660 5.4489 5.5281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5310-0.0326 ( 8587 PWs) bands (ev): -16.1775 -16.1773 -16.1719 -16.1713 -16.1565 -16.1551 -16.1544 -16.1539 -13.6612 -13.6600 -13.6179 -13.6175 -13.6002 -13.5985 -13.5975 -13.5964 -13.5915 -13.5913 -13.5802 -13.5802 -11.0061 -11.0050 -10.0414 -10.0394 -5.8191 -5.8170 -4.8039 -4.8024 -1.4335 -1.4256 -0.7613 -0.7415 -0.2883 -0.2550 0.1782 0.1946 0.7409 0.7944 1.4154 1.4194 2.7346 2.7486 4.5799 4.6085 5.0337 5.0660 5.4489 5.5281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5310 0.4692 ( 8597 PWs) bands (ev): -16.1767 -16.1767 -16.1708 -16.1708 -16.1557 -16.1557 -16.1534 -16.1534 -13.6548 -13.6548 -13.6165 -13.6165 -13.5996 -13.5996 -13.5958 -13.5958 -13.5916 -13.5916 -13.5832 -13.5832 -10.8678 -10.8678 -10.0076 -10.0076 -5.9741 -5.9741 -5.0830 -5.0830 -1.3170 -1.3170 -1.1311 -1.1311 -0.1889 -0.1889 0.4570 0.4570 1.1735 1.1736 1.4329 1.4330 2.8691 2.8695 4.1209 4.1255 4.6057 4.6097 5.1972 5.2155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5310 0.9710 ( 8608 PWs) bands (ev): -16.1749 -16.1746 -16.1703 -16.1696 -16.1564 -16.1557 -16.1533 -16.1531 -13.6477 -13.6440 -13.6200 -13.6197 -13.6081 -13.6069 -13.5969 -13.5959 -13.5867 -13.5855 -13.5836 -13.5834 -10.5202 -10.5191 -9.9896 -9.9887 -6.1821 -6.1818 -5.6447 -5.6432 -1.2900 -1.2774 -0.7910 -0.7823 -0.2450 -0.2123 0.5775 0.5904 0.8122 0.8257 1.3059 1.3132 3.0681 3.0795 3.7009 3.7262 4.4630 4.4748 4.9043 4.9269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5310-1.5381 ( 8610 PWs) bands (ev): -16.1734 -16.1727 -16.1704 -16.1702 -16.1565 -16.1562 -16.1539 -16.1534 -13.6436 -13.6416 -13.6293 -13.6246 -13.6107 -13.6073 -13.6001 -13.5984 -13.5832 -13.5830 -13.5809 -13.5795 -10.1795 -10.1794 -10.1339 -10.1338 -6.1115 -6.1111 -6.0610 -6.0586 -0.7343 -0.7018 -0.6750 -0.6150 -0.1771 -0.1601 -0.0487 -0.0463 0.6641 0.6756 0.7619 0.7742 3.1653 3.2245 3.7476 3.7641 4.6230 4.6419 4.8878 4.9337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5310-1.0363 ( 8623 PWs) bands (ev): -16.1744 -16.1726 -16.1707 -16.1706 -16.1574 -16.1562 -16.1548 -16.1541 -13.6483 -13.6477 -13.6258 -13.6203 -13.6076 -13.6058 -13.6006 -13.5976 -13.5878 -13.5855 -13.5837 -13.5816 -10.5553 -10.5540 -9.9559 -9.9532 -6.1440 -6.1405 -5.5216 -5.5179 -1.3862 -1.3484 -0.8635 -0.8571 -0.3399 -0.2642 0.5858 0.5883 0.7189 0.7426 1.2002 1.2219 2.9216 2.9767 3.6208 3.6591 4.3576 4.3862 5.0073 5.0122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5310-0.5344 ( 8602 PWs) bands (ev): -16.1765 -16.1755 -16.1713 -16.1705 -16.1577 -16.1555 -16.1548 -16.1545 -13.6573 -13.6573 -13.6167 -13.6160 -13.6036 -13.6016 -13.5986 -13.5964 -13.5916 -13.5912 -13.5838 -13.5836 -10.8850 -10.8835 -9.9932 -9.9898 -5.9040 -5.9003 -4.9639 -4.9615 -1.4612 -1.4283 -1.2200 -1.2179 -0.3889 -0.3512 0.5369 0.5466 1.1690 1.2033 1.3851 1.3947 2.7810 2.8118 3.9701 3.9733 4.3705 4.3914 5.3377 5.3452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.9780-0.0164 ( 8597 PWs) bands (ev): -16.1745 -16.1744 -16.1714 -16.1707 -16.1551 -16.1538 -16.1534 -16.1531 -13.6461 -13.6424 -13.6212 -13.6198 -13.5995 -13.5970 -13.5932 -13.5932 -13.5895 -13.5870 -13.5853 -13.5852 -10.6584 -10.6568 -10.0293 -10.0271 -6.2621 -6.2599 -5.6223 -5.6196 -0.9731 -0.9650 -0.1443 -0.0825 0.1938 0.2731 0.5662 0.6103 0.9226 0.9539 1.4503 1.4990 2.7075 2.7176 3.7220 3.7534 4.1089 4.1320 4.6061 4.6420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.9780 0.4854 ( 8599 PWs) bands (ev): -16.1749 -16.1746 -16.1703 -16.1696 -16.1564 -16.1557 -16.1533 -16.1531 -13.6477 -13.6440 -13.6200 -13.6197 -13.6081 -13.6069 -13.5969 -13.5959 -13.5867 -13.5855 -13.5836 -13.5834 -10.5202 -10.5191 -9.9896 -9.9887 -6.1821 -6.1818 -5.6447 -5.6432 -1.2900 -1.2774 -0.7907 -0.7819 -0.2449 -0.2123 0.5774 0.5903 0.8122 0.8258 1.3056 1.3129 3.0609 3.0722 3.7004 3.7249 4.4484 4.4629 4.9225 4.9484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.9780 0.9872 ( 8603 PWs) bands (ev): -16.1747 -16.1747 -16.1685 -16.1685 -16.1596 -16.1596 -16.1544 -16.1544 -13.6546 -13.6546 -13.6363 -13.6363 -13.6131 -13.6131 -13.6013 -13.6013 -13.5805 -13.5805 -13.5772 -13.5772 -10.2104 -10.2104 -9.9228 -9.9228 -5.9458 -5.9458 -5.6612 -5.6612 -2.0578 -2.0578 -1.0103 -1.0103 -0.7178 -0.7178 -0.3693 -0.3693 0.3054 0.3054 0.5588 0.5588 3.4683 3.4685 4.6047 4.6048 5.2520 5.2544 5.9965 6.0044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.9780-1.5218 ( 8632 PWs) bands (ev): -16.1746 -16.1736 -16.1687 -16.1685 -16.1613 -16.1612 -16.1559 -16.1552 -13.6623 -13.6609 -13.6500 -13.6488 -13.6135 -13.6118 -13.6033 -13.6016 -13.5782 -13.5774 -13.5737 -13.5728 -10.0085 -10.0082 -9.9256 -9.9252 -5.7665 -5.7665 -5.6645 -5.6623 -1.9344 -1.9297 -1.8971 -1.8754 -0.8166 -0.8074 -0.7223 -0.7213 0.0775 0.0919 0.2244 0.2314 3.9908 4.0407 4.4487 4.4914 5.7117 5.7404 6.0748 6.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.9780-1.0200 ( 8634 PWs) bands (ev): -16.1746 -16.1716 -16.1704 -16.1691 -16.1602 -16.1596 -16.1566 -16.1552 -13.6573 -13.6556 -13.6422 -13.6399 -13.6128 -13.6100 -13.6049 -13.6014 -13.5827 -13.5802 -13.5772 -13.5751 -10.2787 -10.2777 -9.8574 -9.8553 -5.9313 -5.9289 -5.4809 -5.4772 -2.1640 -2.1215 -1.2301 -1.0719 -0.8948 -0.7565 -0.4507 -0.4499 0.3204 0.3414 0.5685 0.5702 3.3553 3.4037 4.5770 4.6447 5.2077 5.2239 5.8722 5.8831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.9780-0.5182 ( 8623 PWs) bands (ev): -16.1744 -16.1726 -16.1707 -16.1706 -16.1574 -16.1562 -16.1548 -16.1541 -13.6483 -13.6477 -13.6258 -13.6203 -13.6076 -13.6058 -13.6006 -13.5976 -13.5878 -13.5855 -13.5837 -13.5816 -10.5553 -10.5540 -9.9559 -9.9532 -6.1440 -6.1405 -5.5216 -5.5179 -1.3862 -1.3484 -0.8635 -0.8571 -0.3399 -0.2642 0.5858 0.5883 0.7189 0.7426 1.2002 1.2219 2.9216 2.9767 3.6208 3.6591 4.3576 4.3862 5.0073 5.0122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.4762-0.0196 ( 8591 PWs) bands (ev): -16.1722 -16.1722 -16.1719 -16.1719 -16.1534 -16.1534 -16.1531 -16.1531 -13.6322 -13.6322 -13.6281 -13.6281 -13.5970 -13.5970 -13.5949 -13.5949 -13.5858 -13.5858 -13.5837 -13.5837 -10.2473 -10.2473 -10.2471 -10.2471 -6.2358 -6.2358 -6.2349 -6.2349 -0.2567 -0.2561 -0.2495 -0.2488 0.6447 0.6447 0.7020 0.7020 1.2004 1.2010 1.3020 1.3025 2.8410 2.8423 2.9385 2.9398 4.1485 4.1570 4.2012 4.2099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.4762 0.4822 ( 8613 PWs) bands (ev): -16.1734 -16.1727 -16.1704 -16.1702 -16.1565 -16.1562 -16.1539 -16.1534 -13.6436 -13.6416 -13.6293 -13.6246 -13.6107 -13.6073 -13.6001 -13.5984 -13.5832 -13.5830 -13.5809 -13.5795 -10.1795 -10.1794 -10.1339 -10.1338 -6.1115 -6.1111 -6.0610 -6.0586 -0.7343 -0.7019 -0.6750 -0.6149 -0.1775 -0.1604 -0.0484 -0.0460 0.6640 0.6756 0.7619 0.7742 3.1663 3.2250 3.7473 3.7628 4.6205 4.6435 4.8911 4.9315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.4762 0.9840 ( 8624 PWs) bands (ev): -16.1746 -16.1736 -16.1687 -16.1685 -16.1613 -16.1612 -16.1559 -16.1552 -13.6623 -13.6609 -13.6500 -13.6488 -13.6135 -13.6118 -13.6033 -13.6016 -13.5782 -13.5774 -13.5737 -13.5728 -10.0085 -10.0082 -9.9256 -9.9252 -5.7665 -5.7665 -5.6645 -5.6623 -1.9344 -1.9297 -1.8971 -1.8754 -0.8166 -0.8074 -0.7223 -0.7213 0.0774 0.0917 0.2246 0.2315 3.9928 4.0428 4.4466 4.4892 5.7111 5.7389 6.0694 6.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.4762-1.5251 ( 8636 PWs) bands (ev): -16.1747 -16.1747 -16.1681 -16.1681 -16.1637 -16.1637 -16.1562 -16.1562 -13.6686 -13.6686 -13.6663 -13.6663 -13.6117 -13.6117 -13.6024 -13.6024 -13.5748 -13.5748 -13.5698 -13.5698 -9.9160 -9.9160 -9.8175 -9.8175 -5.5351 -5.5351 -5.4029 -5.4029 -2.4458 -2.4458 -2.4189 -2.4189 -1.3438 -1.3438 -1.2658 -1.2658 0.1275 0.1276 0.2985 0.2986 4.4481 4.4505 4.6570 4.6602 6.1364 6.1408 6.2568 6.2616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.4762-1.0233 ( 8632 PWs) bands (ev): -16.1746 -16.1736 -16.1687 -16.1685 -16.1613 -16.1612 -16.1559 -16.1552 -13.6623 -13.6609 -13.6500 -13.6488 -13.6135 -13.6118 -13.6033 -13.6016 -13.5782 -13.5774 -13.5737 -13.5728 -10.0085 -10.0082 -9.9256 -9.9252 -5.7665 -5.7665 -5.6645 -5.6623 -1.9344 -1.9297 -1.8971 -1.8754 -0.8166 -0.8074 -0.7223 -0.7213 0.0775 0.0919 0.2244 0.2314 3.9908 4.0407 4.4487 4.4914 5.7117 5.7404 6.0748 6.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.4762-0.5214 ( 8610 PWs) bands (ev): -16.1734 -16.1727 -16.1704 -16.1702 -16.1565 -16.1562 -16.1539 -16.1534 -13.6436 -13.6416 -13.6293 -13.6246 -13.6107 -13.6073 -13.6001 -13.5984 -13.5832 -13.5830 -13.5809 -13.5795 -10.1795 -10.1794 -10.1339 -10.1338 -6.1115 -6.1111 -6.0610 -6.0586 -0.7343 -0.7018 -0.6750 -0.6150 -0.1771 -0.1601 -0.0487 -0.0463 0.6641 0.6756 0.7619 0.7742 3.1653 3.2245 3.7476 3.7641 4.6230 4.6419 4.8878 4.9337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9744-0.0229 ( 8604 PWs) bands (ev): -16.1745 -16.1744 -16.1714 -16.1707 -16.1551 -16.1538 -16.1534 -16.1531 -13.6461 -13.6424 -13.6212 -13.6198 -13.5995 -13.5970 -13.5932 -13.5932 -13.5895 -13.5870 -13.5853 -13.5852 -10.6584 -10.6568 -10.0293 -10.0271 -6.2621 -6.2599 -5.6223 -5.6196 -0.9738 -0.9658 -0.1443 -0.0824 0.1939 0.2732 0.5665 0.6107 0.9228 0.9541 1.4502 1.4989 2.7124 2.7221 3.7486 3.7809 4.1114 4.1373 4.6214 4.6546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9744 0.4789 ( 8618 PWs) bands (ev): -16.1744 -16.1726 -16.1707 -16.1706 -16.1574 -16.1562 -16.1548 -16.1541 -13.6483 -13.6477 -13.6258 -13.6203 -13.6076 -13.6058 -13.6006 -13.5976 -13.5878 -13.5855 -13.5837 -13.5816 -10.5553 -10.5540 -9.9559 -9.9532 -6.1440 -6.1405 -5.5216 -5.5180 -1.3862 -1.3484 -0.8642 -0.8579 -0.3399 -0.2642 0.5859 0.5884 0.7190 0.7427 1.2006 1.2222 2.9350 2.9912 3.6232 3.6629 4.3806 4.4090 4.9588 4.9625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9744 0.9807 ( 8634 PWs) bands (ev): -16.1746 -16.1716 -16.1704 -16.1691 -16.1602 -16.1596 -16.1566 -16.1552 -13.6573 -13.6556 -13.6422 -13.6399 -13.6128 -13.6100 -13.6049 -13.6014 -13.5827 -13.5802 -13.5772 -13.5751 -10.2787 -10.2777 -9.8574 -9.8553 -5.9312 -5.9288 -5.4809 -5.4772 -2.1640 -2.1215 -1.2302 -1.0719 -0.8949 -0.7566 -0.4511 -0.4503 0.3204 0.3414 0.5687 0.5704 3.3687 3.4180 4.5763 4.6447 5.1801 5.1960 5.8829 5.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9744-1.5283 ( 8624 PWs) bands (ev): -16.1746 -16.1736 -16.1687 -16.1685 -16.1613 -16.1612 -16.1559 -16.1552 -13.6623 -13.6609 -13.6500 -13.6488 -13.6135 -13.6118 -13.6033 -13.6016 -13.5782 -13.5774 -13.5737 -13.5728 -10.0085 -10.0082 -9.9256 -9.9252 -5.7665 -5.7665 -5.6645 -5.6623 -1.9344 -1.9297 -1.8971 -1.8754 -0.8166 -0.8074 -0.7223 -0.7213 0.0774 0.0917 0.2246 0.2315 3.9928 4.0428 4.4466 4.4892 5.7111 5.7389 6.0694 6.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9744-1.0265 ( 8603 PWs) bands (ev): -16.1747 -16.1747 -16.1685 -16.1685 -16.1596 -16.1596 -16.1544 -16.1544 -13.6546 -13.6546 -13.6363 -13.6363 -13.6131 -13.6131 -13.6013 -13.6013 -13.5805 -13.5805 -13.5772 -13.5772 -10.2104 -10.2104 -9.9228 -9.9228 -5.9458 -5.9458 -5.6612 -5.6612 -2.0578 -2.0578 -1.0103 -1.0103 -0.7178 -0.7178 -0.3693 -0.3693 0.3054 0.3054 0.5588 0.5588 3.4683 3.4685 4.6047 4.6048 5.2520 5.2544 5.9965 6.0044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9744-0.5247 ( 8608 PWs) bands (ev): -16.1749 -16.1746 -16.1703 -16.1696 -16.1564 -16.1557 -16.1533 -16.1531 -13.6477 -13.6440 -13.6200 -13.6197 -13.6081 -13.6069 -13.5969 -13.5959 -13.5867 -13.5855 -13.5836 -13.5834 -10.5202 -10.5191 -9.9896 -9.9887 -6.1821 -6.1818 -5.6447 -5.6432 -1.2900 -1.2774 -0.7910 -0.7823 -0.2450 -0.2123 0.5775 0.5904 0.8122 0.8257 1.3059 1.3132 3.0681 3.0795 3.7009 3.7262 4.4630 4.4748 4.9043 4.9269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9452-0.0523 ( 8594 PWs) bands (ev): -16.1744 -16.1744 -16.1714 -16.1707 -16.1551 -16.1538 -16.1534 -16.1531 -13.6461 -13.6424 -13.6212 -13.6198 -13.5995 -13.5970 -13.5932 -13.5932 -13.5895 -13.5870 -13.5853 -13.5852 -10.6584 -10.6568 -10.0293 -10.0271 -6.2621 -6.2599 -5.6223 -5.6196 -0.9736 -0.9655 -0.1443 -0.0824 0.1939 0.2732 0.5664 0.6105 0.9227 0.9540 1.4503 1.4989 2.7108 2.7207 3.7395 3.7715 4.1105 4.1354 4.6154 4.6498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9452 0.4495 ( 8618 PWs) bands (ev): -16.1744 -16.1726 -16.1707 -16.1706 -16.1574 -16.1562 -16.1548 -16.1541 -13.6483 -13.6477 -13.6258 -13.6203 -13.6076 -13.6058 -13.6006 -13.5976 -13.5878 -13.5855 -13.5837 -13.5816 -10.5553 -10.5540 -9.9559 -9.9532 -6.1440 -6.1405 -5.5216 -5.5180 -1.3862 -1.3484 -0.8642 -0.8579 -0.3399 -0.2642 0.5859 0.5884 0.7190 0.7427 1.2006 1.2222 2.9350 2.9912 3.6232 3.6629 4.3806 4.4090 4.9588 4.9625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9452 0.9513 ( 8647 PWs) bands (ev): -16.1746 -16.1716 -16.1704 -16.1691 -16.1602 -16.1596 -16.1566 -16.1552 -13.6573 -13.6556 -13.6422 -13.6399 -13.6128 -13.6100 -13.6049 -13.6014 -13.5827 -13.5802 -13.5772 -13.5751 -10.2787 -10.2777 -9.8574 -9.8553 -5.9312 -5.9288 -5.4809 -5.4772 -2.1640 -2.1215 -1.2302 -1.0719 -0.8949 -0.7567 -0.4512 -0.4504 0.3204 0.3414 0.5688 0.5704 3.3733 3.4229 4.5760 4.6448 5.1707 5.1865 5.8869 5.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9452-1.5577 ( 8628 PWs) bands (ev): -16.1746 -16.1736 -16.1687 -16.1685 -16.1613 -16.1612 -16.1559 -16.1552 -13.6623 -13.6609 -13.6500 -13.6488 -13.6135 -13.6118 -13.6033 -13.6016 -13.5782 -13.5774 -13.5737 -13.5728 -10.0085 -10.0082 -9.9256 -9.9252 -5.7665 -5.7664 -5.6646 -5.6623 -1.9345 -1.9297 -1.8971 -1.8754 -0.8166 -0.8074 -0.7223 -0.7213 0.0773 0.0916 0.2248 0.2317 3.9947 4.0447 4.4448 4.4871 5.7106 5.7373 6.0639 6.1016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9452-1.0559 ( 8633 PWs) bands (ev): -16.1747 -16.1747 -16.1685 -16.1685 -16.1596 -16.1596 -16.1544 -16.1544 -13.6546 -13.6546 -13.6363 -13.6363 -13.6131 -13.6131 -13.6013 -13.6013 -13.5805 -13.5805 -13.5772 -13.5772 -10.2104 -10.2104 -9.9228 -9.9228 -5.9458 -5.9458 -5.6612 -5.6612 -2.0578 -2.0578 -1.0103 -1.0103 -0.7178 -0.7178 -0.3690 -0.3690 0.3053 0.3053 0.5587 0.5588 3.4593 3.4595 4.6068 4.6070 5.2647 5.2672 5.9843 5.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9452-0.5541 ( 8599 PWs) bands (ev): -16.1749 -16.1746 -16.1703 -16.1696 -16.1564 -16.1557 -16.1533 -16.1531 -13.6477 -13.6440 -13.6200 -13.6197 -13.6081 -13.6069 -13.5969 -13.5959 -13.5867 -13.5855 -13.5836 -13.5834 -10.5202 -10.5191 -9.9896 -9.9887 -6.1821 -6.1818 -5.6447 -5.6432 -1.2900 -1.2774 -0.7907 -0.7819 -0.2449 -0.2123 0.5774 0.5903 0.8122 0.8258 1.3056 1.3129 3.0609 3.0722 3.7004 3.7249 4.4484 4.4629 4.9225 4.9484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4434-0.0555 ( 8587 PWs) bands (ev): -16.1775 -16.1773 -16.1719 -16.1713 -16.1565 -16.1551 -16.1544 -16.1539 -13.6612 -13.6600 -13.6179 -13.6175 -13.6002 -13.5985 -13.5975 -13.5964 -13.5915 -13.5913 -13.5802 -13.5802 -11.0061 -11.0050 -10.0414 -10.0394 -5.8191 -5.8170 -4.8039 -4.8024 -1.4335 -1.4256 -0.7613 -0.7415 -0.2883 -0.2550 0.1782 0.1946 0.7409 0.7944 1.4154 1.4194 2.7346 2.7486 4.5799 4.6085 5.0337 5.0660 5.4489 5.5280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4434 0.4463 ( 8598 PWs) bands (ev): -16.1765 -16.1755 -16.1713 -16.1705 -16.1577 -16.1555 -16.1548 -16.1545 -13.6573 -13.6573 -13.6167 -13.6160 -13.6036 -13.6016 -13.5986 -13.5964 -13.5916 -13.5912 -13.5838 -13.5836 -10.8850 -10.8836 -9.9932 -9.9898 -5.9040 -5.9003 -4.9640 -4.9615 -1.4614 -1.4284 -1.2204 -1.2183 -0.3889 -0.3512 0.5371 0.5469 1.1690 1.2033 1.3852 1.3948 2.7964 2.8280 3.9848 3.9906 4.3697 4.3919 5.1477 5.1517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4434 0.9481 ( 8618 PWs) bands (ev): -16.1744 -16.1726 -16.1707 -16.1706 -16.1574 -16.1562 -16.1548 -16.1541 -13.6483 -13.6477 -13.6258 -13.6203 -13.6076 -13.6058 -13.6006 -13.5976 -13.5878 -13.5855 -13.5837 -13.5816 -10.5553 -10.5540 -9.9559 -9.9532 -6.1440 -6.1405 -5.5216 -5.5180 -1.3862 -1.3484 -0.8642 -0.8579 -0.3399 -0.2642 0.5859 0.5884 0.7190 0.7427 1.2006 1.2222 2.9350 2.9912 3.6232 3.6629 4.3806 4.4090 4.9588 4.9625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4434-1.5610 ( 8594 PWs) bands (ev): -16.1734 -16.1727 -16.1704 -16.1702 -16.1565 -16.1562 -16.1539 -16.1534 -13.6436 -13.6416 -13.6293 -13.6246 -13.6107 -13.6073 -13.6001 -13.5984 -13.5832 -13.5830 -13.5809 -13.5795 -10.1795 -10.1794 -10.1339 -10.1338 -6.1115 -6.1111 -6.0610 -6.0586 -0.7343 -0.7019 -0.6750 -0.6149 -0.1776 -0.1605 -0.0483 -0.0459 0.6640 0.6756 0.7619 0.7742 3.1666 3.2252 3.7473 3.7624 4.6198 4.6439 4.8923 4.9305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4434-1.0591 ( 8587 PWs) bands (ev): -16.1749 -16.1746 -16.1703 -16.1696 -16.1564 -16.1557 -16.1533 -16.1531 -13.6477 -13.6440 -13.6200 -13.6197 -13.6081 -13.6069 -13.5969 -13.5959 -13.5867 -13.5855 -13.5836 -13.5834 -10.5202 -10.5191 -9.9896 -9.9887 -6.1821 -6.1818 -5.6447 -5.6432 -1.2900 -1.2774 -0.7903 -0.7815 -0.2449 -0.2123 0.5773 0.5901 0.8122 0.8258 1.3053 1.3126 3.0538 3.0650 3.7000 3.7236 4.4357 4.4524 4.9388 4.9673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4434-0.5573 ( 8587 PWs) bands (ev): -16.1767 -16.1767 -16.1708 -16.1708 -16.1557 -16.1557 -16.1534 -16.1534 -13.6548 -13.6548 -13.6165 -13.6165 -13.5996 -13.5996 -13.5958 -13.5958 -13.5916 -13.5916 -13.5832 -13.5832 -10.8678 -10.8678 -10.0076 -10.0076 -5.9741 -5.9741 -5.0830 -5.0830 -1.3167 -1.3167 -1.1309 -1.1309 -0.1889 -0.1889 0.4567 0.4567 1.1734 1.1734 1.4329 1.4330 2.8529 2.8533 4.1027 4.1068 4.6132 4.6166 5.3781 5.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0584-0.0588 ( 8576 PWs) bands (ev): -16.1788 -16.1788 -16.1722 -16.1722 -16.1564 -16.1564 -16.1545 -16.1545 -13.6681 -13.6681 -13.6191 -13.6191 -13.6016 -13.6016 -13.5991 -13.5991 -13.5902 -13.5902 -13.5763 -13.5763 -11.1353 -11.1353 -10.0772 -10.0772 -5.5363 -5.5363 -4.3954 -4.3954 -1.5575 -1.5574 -1.0080 -1.0080 -0.4742 -0.4742 -0.1067 -0.1066 0.4945 0.4945 1.5604 1.5605 2.6352 2.6353 4.9765 4.9981 5.4487 5.4826 5.9233 5.9391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0584 0.4430 ( 8587 PWs) bands (ev): -16.1775 -16.1773 -16.1719 -16.1713 -16.1565 -16.1551 -16.1544 -16.1539 -13.6612 -13.6600 -13.6179 -13.6175 -13.6002 -13.5985 -13.5975 -13.5964 -13.5915 -13.5913 -13.5802 -13.5802 -11.0061 -11.0050 -10.0414 -10.0394 -5.8191 -5.8170 -4.8039 -4.8024 -1.4335 -1.4256 -0.7613 -0.7415 -0.2883 -0.2550 0.1782 0.1946 0.7409 0.7944 1.4154 1.4194 2.7346 2.7486 4.5799 4.6085 5.0337 5.0660 5.4489 5.5281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0584 0.9448 ( 8594 PWs) bands (ev): -16.1744 -16.1744 -16.1714 -16.1707 -16.1551 -16.1538 -16.1534 -16.1531 -13.6461 -13.6424 -13.6212 -13.6198 -13.5995 -13.5970 -13.5932 -13.5932 -13.5895 -13.5870 -13.5853 -13.5852 -10.6584 -10.6568 -10.0293 -10.0271 -6.2621 -6.2599 -5.6223 -5.6196 -0.9736 -0.9655 -0.1443 -0.0824 0.1939 0.2732 0.5664 0.6105 0.9227 0.9540 1.4503 1.4989 2.7108 2.7207 3.7395 3.7715 4.1105 4.1354 4.6154 4.6498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0584-1.5642 ( 8591 PWs) bands (ev): -16.1722 -16.1722 -16.1719 -16.1719 -16.1534 -16.1534 -16.1531 -16.1531 -13.6322 -13.6322 -13.6281 -13.6281 -13.5970 -13.5970 -13.5949 -13.5949 -13.5858 -13.5858 -13.5837 -13.5837 -10.2473 -10.2473 -10.2471 -10.2471 -6.2358 -6.2358 -6.2349 -6.2349 -0.2567 -0.2561 -0.2495 -0.2488 0.6447 0.6447 0.7020 0.7020 1.2004 1.2010 1.3020 1.3025 2.8410 2.8423 2.9385 2.9398 4.1485 4.1570 4.2012 4.2099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0584-1.0624 ( 8590 PWs) bands (ev): -16.1745 -16.1744 -16.1714 -16.1707 -16.1551 -16.1538 -16.1534 -16.1531 -13.6461 -13.6424 -13.6212 -13.6198 -13.5995 -13.5970 -13.5932 -13.5932 -13.5895 -13.5870 -13.5853 -13.5852 -10.6584 -10.6568 -10.0293 -10.0271 -6.2621 -6.2599 -5.6223 -5.6196 -0.9728 -0.9648 -0.1444 -0.0825 0.1938 0.2730 0.5661 0.6102 0.9225 0.9538 1.4503 1.4990 2.7058 2.7161 3.7137 3.7446 4.1082 4.1304 4.6024 4.6387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0584-0.5606 ( 8583 PWs) bands (ev): -16.1775 -16.1773 -16.1719 -16.1713 -16.1565 -16.1551 -16.1544 -16.1539 -13.6612 -13.6600 -13.6179 -13.6175 -13.6002 -13.5985 -13.5975 -13.5964 -13.5915 -13.5913 -13.5802 -13.5802 -11.0061 -11.0050 -10.0414 -10.0394 -5.8191 -5.8170 -4.8039 -4.8023 -1.4330 -1.4251 -0.7613 -0.7416 -0.2884 -0.2550 0.1782 0.1945 0.7409 0.7944 1.4153 1.4194 2.7158 2.7296 4.5755 4.6047 5.1261 5.1447 5.6121 5.6903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.4506-0.0425 ( 8583 PWs) bands (ev): -16.1775 -16.1773 -16.1719 -16.1713 -16.1565 -16.1551 -16.1544 -16.1539 -13.6612 -13.6600 -13.6179 -13.6175 -13.6002 -13.5985 -13.5975 -13.5964 -13.5915 -13.5913 -13.5802 -13.5802 -11.0061 -11.0050 -10.0414 -10.0394 -5.8191 -5.8170 -4.8039 -4.8023 -1.4330 -1.4251 -0.7613 -0.7416 -0.2884 -0.2550 0.1782 0.1945 0.7409 0.7944 1.4153 1.4194 2.7158 2.7296 4.5755 4.6047 5.1261 5.1447 5.6121 5.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.4506 0.4593 ( 8587 PWs) bands (ev): -16.1767 -16.1767 -16.1708 -16.1708 -16.1557 -16.1557 -16.1534 -16.1534 -13.6548 -13.6548 -13.6165 -13.6165 -13.5996 -13.5996 -13.5958 -13.5958 -13.5916 -13.5916 -13.5832 -13.5832 -10.8678 -10.8678 -10.0076 -10.0076 -5.9741 -5.9741 -5.0830 -5.0830 -1.3167 -1.3167 -1.1309 -1.1309 -0.1889 -0.1889 0.4567 0.4567 1.1734 1.1734 1.4329 1.4330 2.8529 2.8533 4.1027 4.1068 4.6132 4.6166 5.3781 5.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.4506 0.9611 ( 8599 PWs) bands (ev): -16.1749 -16.1746 -16.1703 -16.1696 -16.1564 -16.1557 -16.1533 -16.1531 -13.6477 -13.6440 -13.6200 -13.6197 -13.6081 -13.6069 -13.5969 -13.5959 -13.5867 -13.5855 -13.5836 -13.5834 -10.5202 -10.5191 -9.9896 -9.9887 -6.1821 -6.1818 -5.6447 -5.6432 -1.2900 -1.2774 -0.7907 -0.7819 -0.2449 -0.2123 0.5774 0.5903 0.8122 0.8258 1.3056 1.3129 3.0609 3.0722 3.7004 3.7249 4.4484 4.4629 4.9225 4.9484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.4506-1.5479 ( 8615 PWs) bands (ev): -16.1734 -16.1727 -16.1704 -16.1702 -16.1565 -16.1562 -16.1539 -16.1534 -13.6436 -13.6416 -13.6293 -13.6246 -13.6107 -13.6073 -13.6001 -13.5984 -13.5832 -13.5830 -13.5809 -13.5795 -10.1795 -10.1794 -10.1339 -10.1338 -6.1115 -6.1111 -6.0610 -6.0586 -0.7343 -0.7018 -0.6750 -0.6150 -0.1772 -0.1602 -0.0486 -0.0462 0.6641 0.6756 0.7619 0.7742 3.1657 3.2247 3.7475 3.7637 4.6221 4.6425 4.8889 4.9331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.4506-1.0461 ( 8623 PWs) bands (ev): -16.1744 -16.1726 -16.1707 -16.1706 -16.1574 -16.1562 -16.1548 -16.1541 -13.6483 -13.6477 -13.6258 -13.6203 -13.6076 -13.6058 -13.6006 -13.5976 -13.5878 -13.5855 -13.5837 -13.5816 -10.5553 -10.5540 -9.9559 -9.9532 -6.1440 -6.1405 -5.5216 -5.5179 -1.3862 -1.3484 -0.8635 -0.8571 -0.3399 -0.2642 0.5858 0.5883 0.7189 0.7426 1.2002 1.2219 2.9216 2.9767 3.6208 3.6591 4.3576 4.3862 5.0073 5.0122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.4506-0.5443 ( 8592 PWs) bands (ev): -16.1765 -16.1755 -16.1713 -16.1705 -16.1577 -16.1555 -16.1548 -16.1545 -13.6573 -13.6573 -13.6167 -13.6160 -13.6036 -13.6016 -13.5986 -13.5964 -13.5916 -13.5912 -13.5838 -13.5836 -10.8850 -10.8835 -9.9932 -9.9898 -5.9040 -5.9003 -4.9639 -4.9615 -1.4612 -1.4282 -1.2198 -1.2177 -0.3888 -0.3512 0.5368 0.5465 1.1690 1.2032 1.3851 1.3947 2.7734 2.8039 3.9637 3.9658 4.3708 4.3912 5.4679 5.4750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.9488-0.0458 ( 8590 PWs) bands (ev): -16.1745 -16.1744 -16.1714 -16.1707 -16.1551 -16.1538 -16.1534 -16.1531 -13.6461 -13.6424 -13.6212 -13.6198 -13.5995 -13.5970 -13.5932 -13.5932 -13.5895 -13.5870 -13.5853 -13.5852 -10.6584 -10.6568 -10.0293 -10.0271 -6.2621 -6.2599 -5.6223 -5.6196 -0.9728 -0.9648 -0.1444 -0.0825 0.1938 0.2730 0.5661 0.6102 0.9225 0.9538 1.4503 1.4990 2.7058 2.7161 3.7137 3.7446 4.1082 4.1304 4.6024 4.6387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.9488 0.4560 ( 8587 PWs) bands (ev): -16.1749 -16.1746 -16.1703 -16.1696 -16.1564 -16.1557 -16.1533 -16.1531 -13.6477 -13.6440 -13.6200 -13.6197 -13.6081 -13.6069 -13.5969 -13.5959 -13.5867 -13.5855 -13.5836 -13.5834 -10.5202 -10.5191 -9.9896 -9.9887 -6.1821 -6.1818 -5.6447 -5.6432 -1.2900 -1.2774 -0.7903 -0.7815 -0.2449 -0.2123 0.5773 0.5901 0.8122 0.8258 1.3053 1.3126 3.0538 3.0650 3.7000 3.7236 4.4357 4.4524 4.9388 4.9673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.9488 0.9579 ( 8633 PWs) bands (ev): -16.1747 -16.1747 -16.1685 -16.1685 -16.1596 -16.1596 -16.1544 -16.1544 -13.6546 -13.6546 -13.6363 -13.6363 -13.6131 -13.6131 -13.6013 -13.6013 -13.5805 -13.5805 -13.5772 -13.5772 -10.2104 -10.2104 -9.9228 -9.9228 -5.9458 -5.9458 -5.6612 -5.6612 -2.0578 -2.0578 -1.0103 -1.0103 -0.7178 -0.7178 -0.3690 -0.3690 0.3053 0.3053 0.5587 0.5588 3.4593 3.4595 4.6068 4.6070 5.2647 5.2672 5.9844 5.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.9488-1.5512 ( 8624 PWs) bands (ev): -16.1746 -16.1736 -16.1687 -16.1685 -16.1613 -16.1612 -16.1559 -16.1552 -13.6623 -13.6609 -13.6500 -13.6488 -13.6135 -13.6118 -13.6033 -13.6016 -13.5782 -13.5774 -13.5737 -13.5728 -10.0085 -10.0082 -9.9256 -9.9252 -5.7665 -5.7665 -5.6645 -5.6623 -1.9344 -1.9297 -1.8971 -1.8754 -0.8166 -0.8074 -0.7223 -0.7213 0.0774 0.0917 0.2246 0.2315 3.9928 4.0428 4.4466 4.4892 5.7111 5.7389 6.0694 6.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.9488-1.0494 ( 8630 PWs) bands (ev): -16.1746 -16.1716 -16.1704 -16.1691 -16.1602 -16.1596 -16.1566 -16.1552 -13.6573 -13.6556 -13.6422 -13.6399 -13.6128 -13.6100 -13.6049 -13.6014 -13.5827 -13.5802 -13.5772 -13.5751 -10.2787 -10.2777 -9.8574 -9.8553 -5.9313 -5.9289 -5.4809 -5.4772 -2.1640 -2.1215 -1.2301 -1.0719 -0.8948 -0.7566 -0.4508 -0.4500 0.3204 0.3414 0.5686 0.5703 3.3598 3.4084 4.5767 4.6447 5.1986 5.2146 5.8756 5.8862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.9488-0.5476 ( 8623 PWs) bands (ev): -16.1744 -16.1726 -16.1707 -16.1706 -16.1574 -16.1562 -16.1548 -16.1541 -13.6483 -13.6477 -13.6258 -13.6203 -13.6076 -13.6058 -13.6006 -13.5976 -13.5878 -13.5855 -13.5837 -13.5816 -10.5553 -10.5540 -9.9559 -9.9532 -6.1440 -6.1405 -5.5216 -5.5179 -1.3862 -1.3484 -0.8635 -0.8571 -0.3399 -0.2642 0.5858 0.5883 0.7189 0.7426 1.2002 1.2219 2.9216 2.9767 3.6208 3.6591 4.3576 4.3862 5.0073 5.0122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.4470-0.0490 ( 8591 PWs) bands (ev): -16.1722 -16.1722 -16.1719 -16.1719 -16.1534 -16.1534 -16.1531 -16.1531 -13.6322 -13.6322 -13.6281 -13.6281 -13.5970 -13.5970 -13.5949 -13.5949 -13.5858 -13.5858 -13.5837 -13.5837 -10.2473 -10.2473 -10.2471 -10.2471 -6.2358 -6.2358 -6.2349 -6.2349 -0.2567 -0.2561 -0.2495 -0.2488 0.6447 0.6447 0.7020 0.7020 1.2004 1.2010 1.3020 1.3025 2.8410 2.8423 2.9385 2.9398 4.1485 4.1570 4.2012 4.2099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.4470 0.4528 ( 8594 PWs) bands (ev): -16.1734 -16.1727 -16.1704 -16.1702 -16.1565 -16.1562 -16.1539 -16.1534 -13.6436 -13.6416 -13.6293 -13.6246 -13.6107 -13.6073 -13.6001 -13.5984 -13.5832 -13.5830 -13.5809 -13.5795 -10.1795 -10.1794 -10.1339 -10.1338 -6.1115 -6.1111 -6.0610 -6.0586 -0.7343 -0.7019 -0.6750 -0.6149 -0.1776 -0.1605 -0.0483 -0.0459 0.6640 0.6756 0.7619 0.7742 3.1666 3.2252 3.7473 3.7624 4.6198 4.6439 4.8923 4.9305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.4470 0.9546 ( 8628 PWs) bands (ev): -16.1746 -16.1736 -16.1687 -16.1685 -16.1613 -16.1612 -16.1559 -16.1552 -13.6623 -13.6609 -13.6500 -13.6488 -13.6135 -13.6118 -13.6033 -13.6016 -13.5782 -13.5774 -13.5737 -13.5728 -10.0085 -10.0082 -9.9256 -9.9252 -5.7665 -5.7664 -5.6646 -5.6623 -1.9345 -1.9297 -1.8971 -1.8754 -0.8166 -0.8074 -0.7223 -0.7213 0.0773 0.0916 0.2248 0.2317 3.9947 4.0447 4.4448 4.4871 5.7106 5.7373 6.0639 6.1016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.4470-1.5544 ( 8648 PWs) bands (ev): -16.1747 -16.1747 -16.1681 -16.1681 -16.1637 -16.1637 -16.1562 -16.1562 -13.6686 -13.6686 -13.6663 -13.6663 -13.6117 -13.6117 -13.6024 -13.6024 -13.5748 -13.5748 -13.5698 -13.5698 -9.9160 -9.9160 -9.8175 -9.8175 -5.5351 -5.5351 -5.4029 -5.4029 -2.4458 -2.4457 -2.4189 -2.4189 -1.3438 -1.3438 -1.2658 -1.2658 0.1274 0.1274 0.2987 0.2987 4.4530 4.4555 4.6520 4.6553 6.1260 6.1295 6.2638 6.2676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.4470-1.0526 ( 8624 PWs) bands (ev): -16.1746 -16.1736 -16.1687 -16.1685 -16.1613 -16.1612 -16.1559 -16.1552 -13.6623 -13.6609 -13.6500 -13.6488 -13.6135 -13.6118 -13.6033 -13.6016 -13.5782 -13.5774 -13.5737 -13.5728 -10.0085 -10.0082 -9.9256 -9.9252 -5.7665 -5.7665 -5.6645 -5.6623 -1.9344 -1.9297 -1.8971 -1.8754 -0.8166 -0.8074 -0.7223 -0.7213 0.0774 0.0917 0.2246 0.2315 3.9928 4.0428 4.4466 4.4892 5.7111 5.7389 6.0694 6.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.4470-0.5508 ( 8615 PWs) bands (ev): -16.1734 -16.1727 -16.1704 -16.1702 -16.1565 -16.1562 -16.1539 -16.1534 -13.6436 -13.6416 -13.6293 -13.6246 -13.6107 -13.6073 -13.6001 -13.5984 -13.5832 -13.5830 -13.5809 -13.5795 -10.1795 -10.1794 -10.1339 -10.1338 -6.1115 -6.1111 -6.0610 -6.0586 -0.7343 -0.7018 -0.6750 -0.6150 -0.1772 -0.1602 -0.0486 -0.0462 0.6641 0.6756 0.7619 0.7742 3.1657 3.2247 3.7475 3.7637 4.6221 4.6425 4.8889 4.9331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4178 0.0784 ( 8588 PWs) bands (ev): -16.1722 -16.1722 -16.1719 -16.1719 -16.1534 -16.1534 -16.1531 -16.1531 -13.6322 -13.6322 -13.6281 -13.6281 -13.5970 -13.5970 -13.5949 -13.5949 -13.5858 -13.5858 -13.5837 -13.5837 -10.2473 -10.2473 -10.2471 -10.2471 -6.2358 -6.2358 -6.2349 -6.2349 -0.2564 -0.2564 -0.2491 -0.2491 0.6447 0.6447 0.7020 0.7020 1.2007 1.2007 1.3022 1.3022 2.8416 2.8416 2.9391 2.9391 4.1527 4.1527 4.2056 4.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4178 0.5802 ( 8613 PWs) bands (ev): -16.1734 -16.1727 -16.1704 -16.1702 -16.1565 -16.1562 -16.1539 -16.1534 -13.6436 -13.6416 -13.6293 -13.6246 -13.6107 -13.6073 -13.6001 -13.5984 -13.5832 -13.5830 -13.5809 -13.5795 -10.1795 -10.1794 -10.1339 -10.1338 -6.1115 -6.1111 -6.0610 -6.0586 -0.7343 -0.7019 -0.6750 -0.6149 -0.1775 -0.1604 -0.0484 -0.0460 0.6640 0.6756 0.7619 0.7742 3.1663 3.2250 3.7473 3.7628 4.6205 4.6435 4.8911 4.9315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4178 1.0820 ( 8628 PWs) bands (ev): -16.1746 -16.1736 -16.1687 -16.1685 -16.1613 -16.1612 -16.1559 -16.1552 -13.6623 -13.6609 -13.6500 -13.6488 -13.6135 -13.6118 -13.6033 -13.6016 -13.5782 -13.5774 -13.5737 -13.5728 -10.0085 -10.0082 -9.9256 -9.9252 -5.7665 -5.7664 -5.6646 -5.6623 -1.9345 -1.9297 -1.8971 -1.8754 -0.8166 -0.8074 -0.7223 -0.7213 0.0773 0.0916 0.2248 0.2317 3.9947 4.0447 4.4448 4.4871 5.7106 5.7373 6.0639 6.1016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4178-1.4270 ( 8660 PWs) bands (ev): -16.1747 -16.1747 -16.1681 -16.1681 -16.1637 -16.1637 -16.1562 -16.1562 -13.6686 -13.6686 -13.6663 -13.6663 -13.6117 -13.6117 -13.6024 -13.6024 -13.5748 -13.5748 -13.5698 -13.5698 -9.9160 -9.9160 -9.8175 -9.8175 -5.5351 -5.5351 -5.4029 -5.4029 -2.4457 -2.4457 -2.4189 -2.4189 -1.3438 -1.3438 -1.2658 -1.2658 0.1273 0.1273 0.2988 0.2988 4.4568 4.4568 4.6511 4.6511 6.1225 6.1225 6.2688 6.2688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9196 0.0752 ( 8597 PWs) bands (ev): -16.1745 -16.1744 -16.1714 -16.1707 -16.1551 -16.1538 -16.1534 -16.1531 -13.6461 -13.6424 -13.6212 -13.6198 -13.5995 -13.5970 -13.5932 -13.5932 -13.5895 -13.5870 -13.5853 -13.5852 -10.6584 -10.6568 -10.0293 -10.0271 -6.2621 -6.2599 -5.6223 -5.6196 -0.9731 -0.9650 -0.1443 -0.0825 0.1938 0.2731 0.5662 0.6103 0.9226 0.9539 1.4503 1.4990 2.7075 2.7176 3.7220 3.7534 4.1089 4.1320 4.6061 4.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9196 0.5770 ( 8610 PWs) bands (ev): -16.1744 -16.1726 -16.1707 -16.1706 -16.1574 -16.1562 -16.1548 -16.1541 -13.6483 -13.6477 -13.6258 -13.6203 -13.6076 -13.6058 -13.6006 -13.5976 -13.5878 -13.5855 -13.5837 -13.5816 -10.5553 -10.5540 -9.9559 -9.9532 -6.1440 -6.1405 -5.5216 -5.5180 -1.3862 -1.3484 -0.8639 -0.8575 -0.3399 -0.2642 0.5859 0.5884 0.7189 0.7426 1.2004 1.2220 2.9283 2.9839 3.6219 3.6609 4.3684 4.3969 4.9835 4.9892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9196 1.0788 ( 8634 PWs) bands (ev): -16.1746 -16.1716 -16.1704 -16.1691 -16.1602 -16.1596 -16.1566 -16.1552 -13.6573 -13.6556 -13.6422 -13.6399 -13.6128 -13.6100 -13.6049 -13.6014 -13.5827 -13.5802 -13.5772 -13.5751 -10.2787 -10.2777 -9.8574 -9.8553 -5.9312 -5.9288 -5.4809 -5.4772 -2.1640 -2.1215 -1.2302 -1.0719 -0.8949 -0.7566 -0.4511 -0.4503 0.3204 0.3414 0.5687 0.5704 3.3687 3.4180 4.5763 4.6447 5.1801 5.1960 5.8829 5.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9196-1.4303 ( 8628 PWs) bands (ev): -16.1746 -16.1736 -16.1687 -16.1685 -16.1613 -16.1612 -16.1559 -16.1552 -13.6623 -13.6609 -13.6500 -13.6488 -13.6135 -13.6118 -13.6033 -13.6016 -13.5782 -13.5774 -13.5737 -13.5728 -10.0085 -10.0082 -9.9256 -9.9252 -5.7665 -5.7664 -5.6646 -5.6623 -1.9345 -1.9297 -1.8971 -1.8754 -0.8166 -0.8074 -0.7223 -0.7213 0.0773 0.0916 0.2248 0.2317 3.9947 4.0447 4.4448 4.4871 5.7106 5.7373 6.0640 6.1016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9196-0.9285 ( 8630 PWs) bands (ev): -16.1747 -16.1747 -16.1685 -16.1685 -16.1596 -16.1596 -16.1544 -16.1544 -13.6546 -13.6546 -13.6363 -13.6363 -13.6131 -13.6131 -13.6013 -13.6013 -13.5805 -13.5805 -13.5772 -13.5772 -10.2104 -10.2104 -9.9228 -9.9228 -5.9458 -5.9458 -5.6612 -5.6612 -2.0578 -2.0578 -1.0103 -1.0103 -0.7177 -0.7177 -0.3688 -0.3688 0.3053 0.3053 0.5587 0.5587 3.4550 3.4550 4.6079 4.6079 5.2722 5.2722 5.9824 5.9824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9196-0.4267 ( 8587 PWs) bands (ev): -16.1749 -16.1746 -16.1703 -16.1696 -16.1564 -16.1557 -16.1533 -16.1531 -13.6477 -13.6440 -13.6200 -13.6197 -13.6081 -13.6069 -13.5969 -13.5959 -13.5867 -13.5855 -13.5836 -13.5834 -10.5202 -10.5191 -9.9896 -9.9887 -6.1821 -6.1818 -5.6447 -5.6432 -1.2900 -1.2774 -0.7903 -0.7815 -0.2449 -0.2123 0.5773 0.5901 0.8122 0.8258 1.3053 1.3126 3.0538 3.0650 3.7000 3.7236 4.4357 4.4524 4.9388 4.9673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.4214 0.0719 ( 8583 PWs) bands (ev): -16.1775 -16.1773 -16.1719 -16.1713 -16.1565 -16.1551 -16.1544 -16.1539 -13.6612 -13.6600 -13.6179 -13.6175 -13.6002 -13.5985 -13.5975 -13.5964 -13.5915 -13.5913 -13.5802 -13.5802 -11.0061 -11.0050 -10.0414 -10.0394 -5.8191 -5.8170 -4.8039 -4.8023 -1.4330 -1.4251 -0.7613 -0.7416 -0.2884 -0.2550 0.1782 0.1945 0.7409 0.7944 1.4153 1.4194 2.7158 2.7296 4.5755 4.6047 5.1261 5.1447 5.6121 5.6903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.4214 0.5737 ( 8602 PWs) bands (ev): -16.1765 -16.1755 -16.1713 -16.1705 -16.1577 -16.1555 -16.1548 -16.1545 -13.6573 -13.6573 -13.6167 -13.6160 -13.6036 -13.6016 -13.5986 -13.5964 -13.5916 -13.5912 -13.5838 -13.5836 -10.8850 -10.8835 -9.9932 -9.9898 -5.9040 -5.9003 -4.9639 -4.9615 -1.4612 -1.4283 -1.2200 -1.2179 -0.3889 -0.3512 0.5369 0.5466 1.1690 1.2033 1.3851 1.3947 2.7810 2.8118 3.9701 3.9733 4.3705 4.3914 5.3377 5.3452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.4214 1.0755 ( 8610 PWs) bands (ev): -16.1744 -16.1726 -16.1707 -16.1706 -16.1574 -16.1562 -16.1548 -16.1541 -13.6483 -13.6477 -13.6258 -13.6203 -13.6076 -13.6058 -13.6006 -13.5976 -13.5878 -13.5855 -13.5837 -13.5816 -10.5553 -10.5540 -9.9559 -9.9532 -6.1440 -6.1405 -5.5216 -5.5180 -1.3862 -1.3484 -0.8639 -0.8575 -0.3399 -0.2642 0.5859 0.5884 0.7189 0.7426 1.2004 1.2220 2.9283 2.9839 3.6219 3.6609 4.3684 4.3969 4.9835 4.9892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.4214-1.4335 ( 8613 PWs) bands (ev): -16.1734 -16.1727 -16.1704 -16.1702 -16.1565 -16.1562 -16.1539 -16.1534 -13.6436 -13.6416 -13.6293 -13.6246 -13.6107 -13.6073 -13.6001 -13.5984 -13.5832 -13.5830 -13.5809 -13.5795 -10.1795 -10.1794 -10.1339 -10.1338 -6.1115 -6.1111 -6.0610 -6.0586 -0.7343 -0.7019 -0.6750 -0.6149 -0.1775 -0.1604 -0.0484 -0.0460 0.6640 0.6756 0.7619 0.7742 3.1663 3.2250 3.7473 3.7628 4.6205 4.6435 4.8911 4.9315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.4214-0.9317 ( 8587 PWs) bands (ev): -16.1749 -16.1746 -16.1703 -16.1696 -16.1564 -16.1557 -16.1533 -16.1531 -13.6477 -13.6440 -13.6200 -13.6197 -13.6081 -13.6069 -13.5969 -13.5959 -13.5867 -13.5855 -13.5836 -13.5834 -10.5202 -10.5191 -9.9896 -9.9887 -6.1821 -6.1818 -5.6447 -5.6432 -1.2900 -1.2774 -0.7903 -0.7815 -0.2449 -0.2123 0.5773 0.5901 0.8122 0.8258 1.3053 1.3126 3.0538 3.0650 3.7000 3.7236 4.4357 4.4524 4.9388 4.9673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.4214-0.4299 ( 8566 PWs) bands (ev): -16.1767 -16.1767 -16.1708 -16.1708 -16.1557 -16.1557 -16.1534 -16.1534 -13.6548 -13.6548 -13.6165 -13.6165 -13.5996 -13.5996 -13.5958 -13.5958 -13.5916 -13.5916 -13.5832 -13.5832 -10.8678 -10.8678 -10.0076 -10.0076 -5.9742 -5.9742 -5.0830 -5.0830 -1.3165 -1.3165 -1.1308 -1.1308 -0.1889 -0.1889 0.4566 0.4566 1.1733 1.1733 1.4330 1.4330 2.8451 2.8451 4.0969 4.0969 4.6175 4.6175 5.5125 5.5125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0876 0.0882 ( 8544 PWs) bands (ev): -16.1788 -16.1788 -16.1722 -16.1722 -16.1564 -16.1564 -16.1545 -16.1545 -13.6681 -13.6681 -13.6191 -13.6191 -13.6016 -13.6016 -13.5991 -13.5991 -13.5902 -13.5902 -13.5763 -13.5763 -11.1353 -11.1353 -10.0772 -10.0772 -5.5363 -5.5363 -4.3953 -4.3953 -1.5572 -1.5572 -1.0080 -1.0080 -0.4742 -0.4742 -0.1066 -0.1066 0.4945 0.4945 1.5602 1.5602 2.6223 2.6223 5.1773 5.1773 5.3354 5.3355 6.0446 6.0446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0876 0.5900 ( 8583 PWs) bands (ev): -16.1775 -16.1773 -16.1719 -16.1713 -16.1565 -16.1551 -16.1544 -16.1539 -13.6612 -13.6600 -13.6179 -13.6175 -13.6002 -13.5985 -13.5975 -13.5964 -13.5915 -13.5913 -13.5802 -13.5802 -11.0061 -11.0050 -10.0414 -10.0394 -5.8191 -5.8170 -4.8039 -4.8023 -1.4330 -1.4251 -0.7613 -0.7416 -0.2884 -0.2550 0.1782 0.1945 0.7409 0.7944 1.4153 1.4194 2.7158 2.7296 4.5755 4.6047 5.1261 5.1447 5.6121 5.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0876 1.0918 ( 8597 PWs) bands (ev): -16.1745 -16.1744 -16.1714 -16.1707 -16.1551 -16.1538 -16.1534 -16.1531 -13.6461 -13.6424 -13.6212 -13.6198 -13.5995 -13.5970 -13.5932 -13.5932 -13.5895 -13.5870 -13.5853 -13.5852 -10.6584 -10.6568 -10.0293 -10.0271 -6.2621 -6.2599 -5.6223 -5.6196 -0.9731 -0.9650 -0.1443 -0.0825 0.1938 0.2731 0.5662 0.6103 0.9226 0.9539 1.4503 1.4990 2.7075 2.7176 3.7220 3.7534 4.1089 4.1320 4.6061 4.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0876-1.4173 ( 8588 PWs) bands (ev): -16.1722 -16.1722 -16.1719 -16.1719 -16.1534 -16.1534 -16.1531 -16.1531 -13.6322 -13.6322 -13.6281 -13.6281 -13.5970 -13.5970 -13.5949 -13.5949 -13.5858 -13.5858 -13.5837 -13.5837 -10.2473 -10.2473 -10.2471 -10.2471 -6.2358 -6.2358 -6.2349 -6.2349 -0.2564 -0.2564 -0.2491 -0.2491 0.6447 0.6447 0.7020 0.7020 1.2007 1.2007 1.3022 1.3022 2.8416 2.8416 2.9391 2.9391 4.1527 4.1527 4.2056 4.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.0769 ev ! total energy = -311.78496573 Ry Harris-Foulkes estimate = -311.78496586 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -442.47886075 Ry hartree contribution = 236.17294541 Ry xc contribution = -77.34336563 Ry ewald contribution = -28.13568476 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file PbSe.save init_run : 21.73s CPU 38.44s WALL ( 1 calls) electrons : 544.21s CPU 550.88s WALL ( 1 calls) Called by init_run: wfcinit : 16.22s CPU 18.16s WALL ( 1 calls) potinit : 0.73s CPU 2.90s WALL ( 1 calls) Called by electrons: c_bands : 452.80s CPU 455.41s WALL ( 11 calls) sum_band : 88.46s CPU 89.76s WALL ( 11 calls) v_of_rho : 0.30s CPU 1.39s WALL ( 11 calls) v_h : 0.02s CPU 0.08s WALL ( 11 calls) v_xc : 0.27s CPU 0.81s WALL ( 11 calls) newd : 2.05s CPU 2.62s WALL ( 11 calls) mix_rho : 0.40s CPU 1.87s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.77s CPU 1.25s WALL ( 2576 calls) cegterg : 438.10s CPU 440.38s WALL ( 1232 calls) Called by sum_band: sum_band:bec : 2.21s CPU 2.76s WALL ( 1232 calls) addusdens : 0.92s CPU 1.02s WALL ( 11 calls) Called by *egterg: h_psi : 353.11s CPU 356.60s WALL ( 4301 calls) s_psi : 12.24s CPU 12.49s WALL ( 4301 calls) g_psi : 0.41s CPU 0.50s WALL ( 2957 calls) cdiaghg : 38.46s CPU 38.27s WALL ( 4077 calls) cegterg:over : 18.80s CPU 17.99s WALL ( 2957 calls) cegterg:upda : 4.26s CPU 5.32s WALL ( 2957 calls) cegterg:last : 2.62s CPU 3.07s WALL ( 1232 calls) Called by h_psi: h_psi:vloc : 326.66s CPU 329.03s WALL ( 4301 calls) h_psi:vnl : 25.95s CPU 26.82s WALL ( 4301 calls) add_vuspsi : 8.50s CPU 10.07s WALL ( 4301 calls) General routines calbec : 24.43s CPU 23.10s WALL ( 5533 calls) fft : 1.27s CPU 2.72s WALL ( 335 calls) ffts : 0.18s CPU 0.30s WALL ( 88 calls) fftw : 367.48s CPU 369.41s WALL ( 682588 calls) interpolate : 0.41s CPU 0.59s WALL ( 88 calls) Parallel routines fft_scatter : 158.48s CPU 159.03s WALL ( 683011 calls) PWSCF : 9m45.38s CPU 11m25.65s WALL This run was terminated on: 22:19:55 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=