Program PWSCF v.5.1.1 starts on 20Oct2015 at 13:35:54 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 86 63 19 2281 1415 237 Max 87 64 20 2285 1438 240 Sum 4167 3045 917 109613 68397 11457 bravais-lattice index = 14 lattice parameter (alat) = 22.5838 a.u. unit-cell volume = 1430.8039 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 274.0000 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)= 22.583832 celldm(2)= 1.000000 celldm(3)= 1.046150 celldm(4)= 0.931086 celldm(5)= 0.931086 celldm(6)= 0.927013 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.927013 0.375029 0.000000 ) a(3) = ( 0.974055 0.189567 0.331225 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.471846 -1.526076 ) b(2) = ( 0.000000 2.666463 -1.526076 ) b(3) = ( 0.000000 0.000000 3.019098 ) PseudoPot. # 1 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 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 0.5031830), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 1.0063661), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -1.5095491), wk = 0.0046296 k( 5) = ( 0.0000000 0.4444105 -0.2543460), wk = 0.0092593 k( 6) = ( 0.0000000 0.4444105 0.2488370), wk = 0.0092593 k( 7) = ( 0.0000000 0.4444105 0.7520201), wk = 0.0092593 k( 8) = ( 0.0000000 0.4444105 -1.7638952), wk = 0.0092593 k( 9) = ( 0.0000000 0.4444105 -1.2607121), wk = 0.0092593 k( 10) = ( 0.0000000 0.4444105 -0.7575291), wk = 0.0092593 k( 11) = ( 0.0000000 0.8888210 -0.5086921), wk = 0.0092593 k( 12) = ( 0.0000000 0.8888210 -0.0055090), wk = 0.0092593 k( 13) = ( 0.0000000 0.8888210 0.4976740), wk = 0.0092593 k( 14) = ( 0.0000000 0.8888210 -2.0182412), wk = 0.0092593 k( 15) = ( 0.0000000 0.8888210 -1.5150582), wk = 0.0092593 k( 16) = ( 0.0000000 0.8888210 -1.0118751), wk = 0.0092593 k( 17) = ( 0.0000000 -1.3332314 0.7630381), wk = 0.0046296 k( 18) = ( 0.0000000 -1.3332314 1.2662211), wk = 0.0092593 k( 19) = ( 0.0000000 -1.3332314 1.7694042), wk = 0.0092593 k( 20) = ( 0.0000000 -1.3332314 -0.7465111), wk = 0.0046296 k( 21) = ( 0.1666667 -0.4119744 -0.2543460), wk = 0.0092593 k( 22) = ( 0.1666667 -0.4119744 0.2488370), wk = 0.0092593 k( 23) = ( 0.1666667 -0.4119744 0.7520201), wk = 0.0092593 k( 24) = ( 0.1666667 -0.4119744 -1.7638952), wk = 0.0092593 k( 25) = ( 0.1666667 -0.4119744 -1.2607121), wk = 0.0092593 k( 26) = ( 0.1666667 -0.4119744 -0.7575291), wk = 0.0092593 k( 27) = ( 0.1666667 0.0324361 -0.5086921), wk = 0.0092593 k( 28) = ( 0.1666667 0.0324361 -0.0055090), wk = 0.0092593 k( 29) = ( 0.1666667 0.0324361 0.4976740), wk = 0.0092593 k( 30) = ( 0.1666667 0.0324361 -2.0182412), wk = 0.0092593 k( 31) = ( 0.1666667 0.0324361 -1.5150582), wk = 0.0092593 k( 32) = ( 0.1666667 0.0324361 -1.0118751), wk = 0.0092593 k( 33) = ( 0.1666667 0.4768466 -0.7630381), wk = 0.0092593 k( 34) = ( 0.1666667 0.4768466 -0.2598550), wk = 0.0092593 k( 35) = ( 0.1666667 0.4768466 0.2433280), wk = 0.0092593 k( 36) = ( 0.1666667 0.4768466 -2.2725872), wk = 0.0092593 k( 37) = ( 0.1666667 0.4768466 -1.7694042), wk = 0.0092593 k( 38) = ( 0.1666667 0.4768466 -1.2662211), wk = 0.0092593 k( 39) = ( 0.1666667 -1.7452058 0.5086921), wk = 0.0092593 k( 40) = ( 0.1666667 -1.7452058 1.0118751), wk = 0.0092593 k( 41) = ( 0.1666667 -1.7452058 1.5150582), wk = 0.0092593 k( 42) = ( 0.1666667 -1.7452058 -1.0008571), wk = 0.0092593 k( 43) = ( 0.1666667 -1.7452058 -0.4976740), wk = 0.0092593 k( 44) = ( 0.1666667 -1.7452058 0.0055090), wk = 0.0092593 k( 45) = ( 0.1666667 -1.3007954 0.2543460), wk = 0.0092593 k( 46) = ( 0.1666667 -1.3007954 0.7575291), wk = 0.0092593 k( 47) = ( 0.1666667 -1.3007954 1.2607121), wk = 0.0092593 k( 48) = ( 0.1666667 -1.3007954 -1.2552031), wk = 0.0092593 k( 49) = ( 0.1666667 -1.3007954 -0.7520201), wk = 0.0092593 k( 50) = ( 0.1666667 -1.3007954 -0.2488370), wk = 0.0092593 k( 51) = ( 0.1666667 -0.8563849 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.8563849 0.5031830), wk = 0.0092593 k( 53) = ( 0.1666667 -0.8563849 1.0063661), wk = 0.0092593 k( 54) = ( 0.1666667 -0.8563849 -1.5095491), wk = 0.0092593 k( 55) = ( 0.1666667 -0.8563849 -1.0063661), wk = 0.0092593 k( 56) = ( 0.1666667 -0.8563849 -0.5031830), wk = 0.0092593 k( 57) = ( 0.3333333 -0.8239488 -0.5086921), wk = 0.0092593 k( 58) = ( 0.3333333 -0.8239488 -0.0055090), wk = 0.0092593 k( 59) = ( 0.3333333 -0.8239488 0.4976740), wk = 0.0092593 k( 60) = ( 0.3333333 -0.8239488 -2.0182412), wk = 0.0092593 k( 61) = ( 0.3333333 -0.8239488 -1.5150582), wk = 0.0092593 k( 62) = ( 0.3333333 -0.8239488 -1.0118751), wk = 0.0092593 k( 63) = ( 0.3333333 -0.3795383 -0.7630381), wk = 0.0092593 k( 64) = ( 0.3333333 -0.3795383 -0.2598550), wk = 0.0092593 k( 65) = ( 0.3333333 -0.3795383 0.2433280), wk = 0.0092593 k( 66) = ( 0.3333333 -0.3795383 -2.2725872), wk = 0.0092593 k( 67) = ( 0.3333333 -0.3795383 -1.7694042), wk = 0.0092593 k( 68) = ( 0.3333333 -0.3795383 -1.2662211), wk = 0.0092593 k( 69) = ( 0.3333333 0.0648722 -1.0173841), wk = 0.0092593 k( 70) = ( 0.3333333 0.0648722 -0.5142011), wk = 0.0092593 k( 71) = ( 0.3333333 0.0648722 -0.0110180), wk = 0.0092593 k( 72) = ( 0.3333333 0.0648722 -2.5269333), wk = 0.0092593 k( 73) = ( 0.3333333 0.0648722 -2.0237502), wk = 0.0092593 k( 74) = ( 0.3333333 0.0648722 -1.5205672), wk = 0.0092593 k( 75) = ( 0.3333333 -2.1571802 0.2543460), wk = 0.0092593 k( 76) = ( 0.3333333 -2.1571802 0.7575291), wk = 0.0092593 k( 77) = ( 0.3333333 -2.1571802 1.2607121), wk = 0.0092593 k( 78) = ( 0.3333333 -2.1571802 -1.2552031), wk = 0.0092593 k( 79) = ( 0.3333333 -2.1571802 -0.7520201), wk = 0.0092593 k( 80) = ( 0.3333333 -2.1571802 -0.2488370), wk = 0.0092593 k( 81) = ( 0.3333333 -1.7127697 -0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -1.7127697 0.5031830), wk = 0.0092593 k( 83) = ( 0.3333333 -1.7127697 1.0063661), wk = 0.0092593 k( 84) = ( 0.3333333 -1.7127697 -1.5095491), wk = 0.0092593 k( 85) = ( 0.3333333 -1.7127697 -1.0063661), wk = 0.0092593 k( 86) = ( 0.3333333 -1.7127697 -0.5031830), wk = 0.0092593 k( 87) = ( 0.3333333 -1.2683593 -0.2543460), wk = 0.0092593 k( 88) = ( 0.3333333 -1.2683593 0.2488370), wk = 0.0092593 k( 89) = ( 0.3333333 -1.2683593 0.7520201), wk = 0.0092593 k( 90) = ( 0.3333333 -1.2683593 -1.7638952), wk = 0.0092593 k( 91) = ( 0.3333333 -1.2683593 -1.2607121), wk = 0.0092593 k( 92) = ( 0.3333333 -1.2683593 -0.7575291), wk = 0.0092593 k( 93) = ( -0.5000000 1.2359232 0.7630381), wk = 0.0046296 k( 94) = ( -0.5000000 1.2359232 1.2662211), wk = 0.0092593 k( 95) = ( -0.5000000 1.2359232 1.7694042), wk = 0.0092593 k( 96) = ( -0.5000000 1.2359232 -0.7465111), wk = 0.0046296 k( 97) = ( -0.5000000 1.6803337 0.5086921), wk = 0.0092593 k( 98) = ( -0.5000000 1.6803337 1.0118751), wk = 0.0092593 k( 99) = ( -0.5000000 1.6803337 1.5150582), wk = 0.0092593 k( 100) = ( -0.5000000 1.6803337 -1.0008571), wk = 0.0092593 k( 101) = ( -0.5000000 1.6803337 -0.4976740), wk = 0.0092593 k( 102) = ( -0.5000000 1.6803337 0.0055090), wk = 0.0092593 k( 103) = ( -0.5000000 2.1247441 0.2543460), wk = 0.0092593 k( 104) = ( -0.5000000 2.1247441 0.7575291), wk = 0.0092593 k( 105) = ( -0.5000000 2.1247441 1.2607121), wk = 0.0092593 k( 106) = ( -0.5000000 2.1247441 -1.2552031), wk = 0.0092593 k( 107) = ( -0.5000000 2.1247441 -0.7520201), wk = 0.0092593 k( 108) = ( -0.5000000 2.1247441 -0.2488370), wk = 0.0092593 k( 109) = ( -0.5000000 -0.0973083 1.5260762), wk = 0.0046296 k( 110) = ( -0.5000000 -0.0973083 2.0292592), wk = 0.0092593 k( 111) = ( -0.5000000 -0.0973083 2.5324423), wk = 0.0092593 k( 112) = ( -0.5000000 -0.0973083 0.0165270), 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: 109613 G-vectors FFT dimensions: ( 120, 120, 125) Smooth grid: 68397 G-vectors FFT dimensions: ( 108, 108, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 376, 58) NL pseudopotentials 0.47 Mb ( 188, 164) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.02 Mb ( 2285) G-vector shells 0.02 Mb ( 2191) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 376, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 5.27 Mb ( 43200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.98484, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 116.1 secs per-process dynamical memory: 110.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.9 total cpu time spent up to now is 374.0 secs total energy = -296.35677397 Ry Harris-Foulkes estimate = -296.87438543 Ry estimated scf accuracy < 1.16550321 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 8.2 total cpu time spent up to now is 671.9 secs total energy = -295.60312346 Ry Harris-Foulkes estimate = -297.13780257 Ry estimated scf accuracy < 12.67322839 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 5.6 total cpu time spent up to now is 878.1 secs total energy = -296.77638037 Ry Harris-Foulkes estimate = -296.82092234 Ry estimated scf accuracy < 0.43536347 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.07E-04, avg # of iterations = 4.2 total cpu time spent up to now is 1066.5 secs total energy = -296.70064615 Ry Harris-Foulkes estimate = -296.78635621 Ry estimated scf accuracy < 0.35069269 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.31E-04, avg # of iterations = 4.0 total cpu time spent up to now is 1249.1 secs total energy = -296.73056029 Ry Harris-Foulkes estimate = -296.73761104 Ry estimated scf accuracy < 0.09214285 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.92E-04, avg # of iterations = 9.6 total cpu time spent up to now is 1483.1 secs total energy = -296.73687841 Ry Harris-Foulkes estimate = -296.73716393 Ry estimated scf accuracy < 0.01423306 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.97E-05, avg # of iterations = 7.3 total cpu time spent up to now is 1707.4 secs total energy = -296.73816013 Ry Harris-Foulkes estimate = -296.73816460 Ry estimated scf accuracy < 0.01350402 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.81E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1874.9 secs total energy = -296.73812574 Ry Harris-Foulkes estimate = -296.73832019 Ry estimated scf accuracy < 0.01348743 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.81E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2042.3 secs total energy = -296.73658814 Ry Harris-Foulkes estimate = -296.73821164 Ry estimated scf accuracy < 0.01312284 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.73E-05, avg # of iterations = 11.0 total cpu time spent up to now is 2339.4 secs total energy = -296.74601954 Ry Harris-Foulkes estimate = -296.75244118 Ry estimated scf accuracy < 0.40061435 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 2.73E-05, avg # of iterations = 1.6 total cpu time spent up to now is 2507.4 secs total energy = -296.74500450 Ry Harris-Foulkes estimate = -296.74772468 Ry estimated scf accuracy < 0.19575181 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 4.2 total cpu time spent up to now is 2704.8 secs total energy = -296.73873843 Ry Harris-Foulkes estimate = -296.74600962 Ry estimated scf accuracy < 0.15159061 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 1.2 total cpu time spent up to now is 2874.0 secs total energy = -296.73612676 Ry Harris-Foulkes estimate = -296.74015965 Ry estimated scf accuracy < 0.05859101 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.73E-05, avg # of iterations = 7.2 total cpu time spent up to now is 3099.0 secs total energy = -296.74100038 Ry Harris-Foulkes estimate = -296.74099403 Ry estimated scf accuracy < 0.02952930 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 1.4 total cpu time spent up to now is 3267.3 secs total energy = -296.73814050 Ry Harris-Foulkes estimate = -296.74113181 Ry estimated scf accuracy < 0.02602583 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 1.0 total cpu time spent up to now is 3437.3 secs total energy = -296.73531955 Ry Harris-Foulkes estimate = -296.73852904 Ry estimated scf accuracy < 0.03290347 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 2.73E-05, avg # of iterations = 6.7 total cpu time spent up to now is 3661.0 secs total energy = -296.73560301 Ry Harris-Foulkes estimate = -296.73797055 Ry estimated scf accuracy < 0.08435865 Ry iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 2.6 total cpu time spent up to now is 3836.7 secs total energy = -296.73451918 Ry Harris-Foulkes estimate = -296.73608099 Ry estimated scf accuracy < 0.04083464 Ry iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 1.0 total cpu time spent up to now is 4002.4 secs total energy = -296.73373981 Ry Harris-Foulkes estimate = -296.73489005 Ry estimated scf accuracy < 0.01580895 Ry iteration # 20 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 1.4 total cpu time spent up to now is 4174.1 secs total energy = -296.73379493 Ry Harris-Foulkes estimate = -296.73406712 Ry estimated scf accuracy < 0.00486524 Ry iteration # 21 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.01E-05, avg # of iterations = 5.0 total cpu time spent up to now is 4369.5 secs total energy = -296.73417282 Ry Harris-Foulkes estimate = -296.73436232 Ry estimated scf accuracy < 0.00397880 Ry iteration # 22 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.29E-06, avg # of iterations = 1.3 total cpu time spent up to now is 4537.9 secs total energy = -296.73386942 Ry Harris-Foulkes estimate = -296.73422089 Ry estimated scf accuracy < 0.00277138 Ry iteration # 23 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.77E-06, avg # of iterations = 6.4 total cpu time spent up to now is 4738.9 secs total energy = -296.73405970 Ry Harris-Foulkes estimate = -296.73409143 Ry estimated scf accuracy < 0.00030472 Ry iteration # 24 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.35E-07, avg # of iterations = 7.1 total cpu time spent up to now is 4977.0 secs total energy = -296.73413053 Ry Harris-Foulkes estimate = -296.73414093 Ry estimated scf accuracy < 0.00014706 Ry iteration # 25 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-07, avg # of iterations = 1.7 total cpu time spent up to now is 5147.3 secs total energy = -296.73413434 Ry Harris-Foulkes estimate = -296.73413808 Ry estimated scf accuracy < 0.00000741 Ry iteration # 26 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.54E-08, avg # of iterations = 5.0 total cpu time spent up to now is 5428.0 secs total energy = -296.73413727 Ry Harris-Foulkes estimate = -296.73414808 Ry estimated scf accuracy < 0.00021421 Ry iteration # 27 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 1.9 total cpu time spent up to now is 5600.9 secs total energy = -296.73413752 Ry Harris-Foulkes estimate = -296.73414051 Ry estimated scf accuracy < 0.00001664 Ry iteration # 28 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 3.9 total cpu time spent up to now is 5805.3 secs total energy = -296.73413939 Ry Harris-Foulkes estimate = -296.73414112 Ry estimated scf accuracy < 0.00002056 Ry iteration # 29 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5973.6 secs total energy = -296.73414005 Ry Harris-Foulkes estimate = -296.73414010 Ry estimated scf accuracy < 0.00000024 Ry iteration # 30 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.98E-10, avg # of iterations = 4.7 total cpu time spent up to now is 6218.9 secs total energy = -296.73414032 Ry Harris-Foulkes estimate = -296.73414046 Ry estimated scf accuracy < 0.00000049 Ry iteration # 31 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.98E-10, avg # of iterations = 1.1 total cpu time spent up to now is 6388.2 secs total energy = -296.73414029 Ry Harris-Foulkes estimate = -296.73414033 Ry estimated scf accuracy < 0.00000010 Ry iteration # 32 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-10, avg # of iterations = 3.0 total cpu time spent up to now is 6596.0 secs total energy = -296.73414034 Ry Harris-Foulkes estimate = -296.73414035 Ry estimated scf accuracy < 0.00000005 Ry iteration # 33 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 1.2 total cpu time spent up to now is 6764.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8533 PWs) bands (ev): -38.3535 -38.3535 -36.2018 -36.2018 -36.0013 -36.0013 -19.5834 -19.5834 -19.2069 -19.2069 -19.2005 -19.2005 -17.4467 -17.4467 -17.2553 -17.2553 -17.0840 -17.0840 -17.0449 -17.0449 -16.8952 -16.8952 -16.8471 -16.8471 -11.9695 -11.9695 -11.8273 -11.8273 -1.3732 -1.3732 -0.7544 -0.7544 -0.1702 -0.1702 -0.0144 -0.0144 0.2080 0.2080 0.3589 0.3589 0.5622 0.5622 3.8623 3.8623 4.6756 4.6756 5.6720 5.6720 5.6877 5.6877 6.1118 6.1118 6.2503 6.2503 6.2718 6.2718 6.3417 6.3417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5032 ( 8560 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5855 -19.5852 -19.2082 -19.2081 -19.2036 -19.2034 -17.4486 -17.4478 -17.2579 -17.2562 -17.0854 -17.0834 -17.0490 -17.0490 -16.8967 -16.8959 -16.8506 -16.8506 -11.9426 -11.9426 -11.8188 -11.8183 -1.2189 -1.2055 -0.7668 -0.7305 -0.3883 -0.3066 -0.1072 0.0247 0.0780 0.0922 0.1899 0.3013 0.4175 0.4420 4.0433 4.0520 4.8161 4.8176 5.4390 5.4506 5.6321 5.6323 5.9521 5.9539 6.2848 6.2861 6.4528 6.4530 6.5466 6.5495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9985 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.0064 ( 8543 PWs) bands (ev): -38.3528 -38.3528 -36.2011 -36.2011 -36.0005 -36.0005 -19.5894 -19.5891 -19.2158 -19.2156 -19.2041 -19.2039 -17.4516 -17.4508 -17.2615 -17.2598 -17.0864 -17.0843 -17.0565 -17.0564 -16.8992 -16.8983 -16.8571 -16.8571 -11.8920 -11.8920 -11.7974 -11.7968 -0.9371 -0.9224 -0.8410 -0.7981 -0.5820 -0.5661 -0.2275 -0.1735 -0.0623 -0.0322 0.0562 0.1576 0.2645 0.2943 4.0175 4.0187 4.5370 4.5407 5.5316 5.5316 5.5481 5.5482 6.1758 6.1778 6.6495 6.6497 6.7690 6.7712 6.8411 6.8423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6394 0.6393 0.3451 0.3429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.5095 ( 8538 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5913 -19.5913 -19.2200 -19.2200 -19.2036 -19.2036 -17.4528 -17.4528 -17.2624 -17.2624 -17.0860 -17.0860 -17.0599 -17.0599 -16.9001 -16.9001 -16.8602 -16.8602 -11.8696 -11.8696 -11.7831 -11.7831 -1.0798 -1.0798 -0.7173 -0.7173 -0.4957 -0.4957 -0.2290 -0.2290 -0.1438 -0.1438 0.0672 0.0672 0.2025 0.2025 3.6315 3.6315 4.8251 4.8251 5.4499 5.4499 5.4792 5.4792 6.4340 6.4340 6.5828 6.5828 6.8608 6.8608 7.0698 7.0699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9881 0.9881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444-0.2543 ( 8549 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5856 -19.5852 -19.2096 -19.2089 -19.2025 -19.2023 -17.4486 -17.4478 -17.2580 -17.2562 -17.0856 -17.0836 -17.0487 -17.0486 -16.8968 -16.8959 -16.8506 -16.8505 -11.9426 -11.9425 -11.8187 -11.8182 -1.2172 -1.2027 -0.7684 -0.7328 -0.3744 -0.2970 -0.1066 0.0257 0.0654 0.0893 0.1925 0.2965 0.4142 0.4384 4.0414 4.0506 4.8513 4.8549 5.4096 5.4221 5.6286 5.6292 5.9577 5.9587 6.2934 6.2942 6.4332 6.4357 6.5204 6.5241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.2488 ( 8553 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5856 -19.5852 -19.2096 -19.2089 -19.2025 -19.2023 -17.4486 -17.4478 -17.2580 -17.2562 -17.0856 -17.0836 -17.0487 -17.0486 -16.8968 -16.8959 -16.8506 -16.8505 -11.9426 -11.9426 -11.8187 -11.8182 -1.2194 -1.2042 -0.7657 -0.7265 -0.3789 -0.2944 -0.1138 0.0172 0.0693 0.0924 0.1933 0.2981 0.4166 0.4407 4.0331 4.0417 4.8444 4.8468 5.4285 5.4402 5.6277 5.6283 5.9608 5.9635 6.2851 6.2856 6.4386 6.4409 6.5378 6.5417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9993 0.0015 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.7520 ( 8549 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0007 -36.0007 -19.5885 -19.5880 -19.2140 -19.2133 -19.2042 -19.2039 -17.4509 -17.4500 -17.2608 -17.2587 -17.0864 -17.0840 -17.0548 -17.0542 -16.8986 -16.8975 -16.8562 -16.8551 -11.9041 -11.9041 -11.8034 -11.8027 -0.9658 -0.9309 -0.8223 -0.7798 -0.5323 -0.5038 -0.1937 -0.1395 -0.0854 -0.0052 0.0363 0.1809 0.2689 0.3078 4.2911 4.2961 4.4340 4.4385 5.3288 5.3297 5.8972 5.9156 6.0580 6.0740 6.1111 6.1259 6.7651 6.7703 6.8704 6.8760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444-1.7639 ( 8541 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5909 -19.2195 -19.2187 -19.2047 -19.2045 -17.4531 -17.4524 -17.2630 -17.2617 -17.0864 -17.0850 -17.0610 -17.0597 -16.9000 -16.8994 -16.8617 -16.8596 -11.8699 -11.8698 -11.7832 -11.7826 -0.9673 -0.9558 -0.7113 -0.6543 -0.5582 -0.5093 -0.2874 -0.2453 -0.1843 -0.1194 -0.0625 0.0350 0.1153 0.1529 3.8584 3.8603 4.8102 4.8149 4.9865 4.9886 5.7643 5.7689 6.3879 6.3937 6.6963 6.7038 6.8382 6.8444 7.0503 7.0525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444-1.2607 ( 8544 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5909 -19.2195 -19.2187 -19.2047 -19.2045 -17.4531 -17.4524 -17.2630 -17.2617 -17.0864 -17.0850 -17.0609 -17.0597 -16.9000 -16.8994 -16.8617 -16.8596 -11.8699 -11.8698 -11.7832 -11.7826 -0.9716 -0.9611 -0.7071 -0.6581 -0.5399 -0.4969 -0.2906 -0.2499 -0.1924 -0.1190 -0.0651 0.0330 0.1136 0.1500 3.8624 3.8642 4.8207 4.8253 4.9882 4.9899 5.7527 5.7591 6.4102 6.4145 6.6650 6.6696 6.8222 6.8245 7.0453 7.0476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444-0.7575 ( 8559 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0007 -36.0007 -19.5885 -19.5880 -19.2140 -19.2133 -19.2042 -19.2039 -17.4509 -17.4500 -17.2608 -17.2587 -17.0864 -17.0840 -17.0548 -17.0542 -16.8986 -16.8976 -16.8562 -16.8551 -11.9041 -11.9041 -11.8034 -11.8027 -0.9620 -0.9300 -0.8222 -0.7862 -0.5286 -0.5054 -0.1891 -0.1376 -0.0854 -0.0048 0.0320 0.1797 0.2662 0.3052 4.2925 4.2972 4.4479 4.4533 5.3300 5.3310 5.8980 5.9179 6.0564 6.0719 6.1112 6.1228 6.7175 6.7213 6.8715 6.8759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8888-0.5087 ( 8551 PWs) bands (ev): -38.3528 -38.3528 -36.2011 -36.2010 -36.0005 -36.0005 -19.5896 -19.5892 -19.2173 -19.2168 -19.2027 -19.2026 -17.4516 -17.4509 -17.2616 -17.2598 -17.0871 -17.0850 -17.0556 -17.0555 -16.8994 -16.8985 -16.8571 -16.8570 -11.8919 -11.8919 -11.7973 -11.7967 -0.9279 -0.9132 -0.7983 -0.7880 -0.6091 -0.5814 -0.2075 -0.1805 -0.0896 -0.0217 0.0429 0.1449 0.2686 0.2977 4.0307 4.0325 4.5370 4.5416 5.5158 5.5166 5.5792 5.5807 6.1282 6.1328 6.5535 6.5564 6.8157 6.8199 6.8673 6.8727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8493 0.8421 0.0509 0.0458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8888-0.0055 ( 8554 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0006 -36.0006 -19.5886 -19.5881 -19.2150 -19.2145 -19.2030 -19.2029 -17.4509 -17.4500 -17.2609 -17.2587 -17.0868 -17.0844 -17.0542 -17.0536 -16.8988 -16.8977 -16.8560 -16.8551 -11.9040 -11.9040 -11.8033 -11.8026 -0.9672 -0.9310 -0.8111 -0.7695 -0.5155 -0.4837 -0.2095 -0.1596 -0.0783 -0.0132 0.0198 0.1741 0.2680 0.3124 4.3042 4.3087 4.4444 4.4494 5.3304 5.3312 5.9127 5.9310 6.0560 6.0724 6.1078 6.1230 6.6607 6.6643 6.8644 6.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8888 0.4977 ( 8534 PWs) bands (ev): -38.3528 -38.3528 -36.2010 -36.2010 -36.0005 -36.0005 -19.5896 -19.5892 -19.2172 -19.2168 -19.2027 -19.2026 -17.4516 -17.4509 -17.2616 -17.2598 -17.0871 -17.0850 -17.0556 -17.0554 -16.8994 -16.8985 -16.8571 -16.8570 -11.8919 -11.8919 -11.7973 -11.7967 -0.9167 -0.9122 -0.8319 -0.8090 -0.5660 -0.5403 -0.2440 -0.2076 -0.0803 -0.0176 0.0402 0.1492 0.2701 0.3023 4.0306 4.0312 4.5444 4.5477 5.5139 5.5143 5.5335 5.5342 6.2037 6.2082 6.6791 6.6829 6.7095 6.7143 6.8356 6.8379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8664 0.8633 0.6054 0.5939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8888-2.0182 ( 8534 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5910 -19.2203 -19.2194 -19.2040 -19.2037 -17.4531 -17.4525 -17.2631 -17.2618 -17.0869 -17.0855 -17.0603 -17.0590 -16.9002 -16.8995 -16.8617 -16.8595 -11.8698 -11.8697 -11.7831 -11.7825 -0.9424 -0.9326 -0.7308 -0.6900 -0.5282 -0.4926 -0.3052 -0.2427 -0.1752 -0.1492 -0.0616 0.0265 0.1168 0.1587 3.8614 3.8637 4.8306 4.8347 4.9821 4.9836 5.7464 5.7531 6.3668 6.3710 6.7232 6.7294 6.8611 6.8626 7.0463 7.0517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8888-1.5151 ( 8537 PWs) bands (ev): -38.3524 -38.3524 -36.2007 -36.2007 -36.0002 -36.0002 -19.5926 -19.5918 -19.2212 -19.2200 -19.2053 -19.2050 -17.4539 -17.4531 -17.2638 -17.2627 -17.0863 -17.0852 -17.0633 -17.0612 -16.9003 -16.8997 -16.8643 -16.8611 -11.8601 -11.8600 -11.7748 -11.7740 -0.8279 -0.8259 -0.7233 -0.6451 -0.5514 -0.4342 -0.4164 -0.3542 -0.2683 -0.1563 -0.0897 -0.0566 0.0036 0.0506 4.1896 4.1915 4.2289 4.2349 4.9892 4.9952 6.2495 6.2830 6.3455 6.3694 6.4252 6.4325 6.9996 7.0040 7.1560 7.1570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8888-1.0119 ( 8546 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5910 -19.2203 -19.2194 -19.2040 -19.2037 -17.4531 -17.4525 -17.2631 -17.2618 -17.0869 -17.0855 -17.0603 -17.0590 -16.9002 -16.8996 -16.8617 -16.8595 -11.8698 -11.8697 -11.7831 -11.7825 -0.9382 -0.9296 -0.7210 -0.6798 -0.5649 -0.5142 -0.3039 -0.2239 -0.1729 -0.1393 -0.0556 0.0252 0.1154 0.1557 3.8643 3.8661 4.7997 4.8041 4.9831 4.9852 5.8037 5.8071 6.3381 6.3457 6.7114 6.7175 6.8763 6.8789 7.0606 7.0643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3332 0.7630 ( 8538 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5915 -19.2212 -19.2212 -19.2023 -19.2023 -17.4529 -17.4529 -17.2626 -17.2626 -17.0870 -17.0870 -17.0586 -17.0586 -16.9004 -16.9004 -16.8601 -16.8601 -11.8695 -11.8695 -11.7829 -11.7829 -1.0364 -1.0364 -0.7413 -0.7413 -0.5253 -0.5253 -0.2011 -0.2011 -0.1472 -0.1472 0.0524 0.0524 0.2112 0.2112 3.6314 3.6314 4.7989 4.7989 5.4477 5.4477 5.4931 5.4931 6.3435 6.3435 6.7289 6.7290 6.9197 6.9198 7.0359 7.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9677 0.9677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3332 1.2662 ( 8530 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5911 -19.2205 -19.2199 -19.2036 -19.2034 -17.4531 -17.4525 -17.2631 -17.2618 -17.0872 -17.0857 -17.0600 -17.0587 -16.9003 -16.8996 -16.8616 -16.8595 -11.8698 -11.8697 -11.7831 -11.7824 -0.9349 -0.9265 -0.7164 -0.6704 -0.5597 -0.5093 -0.3185 -0.2376 -0.1915 -0.1319 -0.0525 0.0459 0.1056 0.1526 3.8629 3.8648 4.8118 4.8165 4.9795 4.9817 5.8000 5.8030 6.3448 6.3543 6.7165 6.7234 6.8402 6.8454 7.0582 7.0619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3332 1.7694 ( 8545 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5911 -19.2205 -19.2199 -19.2036 -19.2034 -17.4532 -17.4525 -17.2631 -17.2618 -17.0872 -17.0857 -17.0600 -17.0587 -16.9003 -16.8996 -16.8616 -16.8595 -11.8698 -11.8697 -11.7831 -11.7824 -0.9421 -0.9322 -0.7255 -0.6800 -0.5167 -0.4743 -0.3196 -0.2716 -0.1913 -0.1439 -0.0519 0.0475 0.1039 0.1488 3.8604 3.8624 4.8452 4.8501 4.9801 4.9816 5.7559 5.7640 6.3967 6.4011 6.6928 6.6987 6.8502 6.8558 7.0434 7.0457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3332-0.7465 ( 8564 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5915 -19.2213 -19.2213 -19.2023 -19.2023 -17.4529 -17.4529 -17.2626 -17.2626 -17.0871 -17.0871 -17.0587 -17.0587 -16.9004 -16.9004 -16.8601 -16.8601 -11.8695 -11.8695 -11.7829 -11.7829 -1.0460 -1.0460 -0.7476 -0.7476 -0.4740 -0.4740 -0.2125 -0.2125 -0.1693 -0.1693 0.0517 0.0517 0.2061 0.2061 3.6267 3.6267 4.8638 4.8638 5.4459 5.4459 5.4717 5.4717 6.4965 6.4966 6.6057 6.6057 6.8067 6.8068 6.9521 6.9522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4120-0.2543 ( 8549 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5856 -19.5852 -19.2096 -19.2089 -19.2025 -19.2023 -17.4486 -17.4478 -17.2580 -17.2562 -17.0856 -17.0836 -17.0487 -17.0486 -16.8968 -16.8959 -16.8506 -16.8505 -11.9426 -11.9425 -11.8187 -11.8182 -1.2172 -1.2027 -0.7684 -0.7328 -0.3744 -0.2970 -0.1066 0.0257 0.0654 0.0893 0.1925 0.2965 0.4142 0.4384 4.0414 4.0506 4.8513 4.8549 5.4096 5.4221 5.6286 5.6292 5.9577 5.9587 6.2934 6.2942 6.4332 6.4357 6.5204 6.5241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4120 0.2488 ( 8553 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5856 -19.5852 -19.2096 -19.2089 -19.2025 -19.2023 -17.4486 -17.4478 -17.2580 -17.2562 -17.0856 -17.0836 -17.0487 -17.0486 -16.8968 -16.8959 -16.8506 -16.8505 -11.9426 -11.9426 -11.8187 -11.8182 -1.2194 -1.2042 -0.7657 -0.7265 -0.3789 -0.2944 -0.1138 0.0172 0.0693 0.0924 0.1933 0.2981 0.4166 0.4407 4.0331 4.0417 4.8444 4.8468 5.4285 5.4402 5.6277 5.6283 5.9608 5.9636 6.2851 6.2856 6.4386 6.4409 6.5378 6.5417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9993 0.0015 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4120 0.7520 ( 8549 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0007 -36.0007 -19.5885 -19.5880 -19.2140 -19.2133 -19.2042 -19.2039 -17.4509 -17.4500 -17.2608 -17.2587 -17.0864 -17.0840 -17.0548 -17.0542 -16.8986 -16.8975 -16.8562 -16.8551 -11.9041 -11.9041 -11.8034 -11.8027 -0.9658 -0.9309 -0.8223 -0.7798 -0.5323 -0.5038 -0.1937 -0.1395 -0.0854 -0.0052 0.0363 0.1809 0.2689 0.3078 4.2911 4.2961 4.4340 4.4385 5.3288 5.3297 5.8972 5.9156 6.0580 6.0740 6.1111 6.1260 6.7651 6.7703 6.8704 6.8759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4120-1.7639 ( 8541 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5909 -19.2195 -19.2187 -19.2047 -19.2045 -17.4531 -17.4524 -17.2630 -17.2617 -17.0864 -17.0850 -17.0610 -17.0597 -16.9000 -16.8994 -16.8617 -16.8596 -11.8699 -11.8698 -11.7832 -11.7826 -0.9673 -0.9558 -0.7113 -0.6543 -0.5582 -0.5093 -0.2874 -0.2453 -0.1843 -0.1194 -0.0625 0.0350 0.1153 0.1529 3.8584 3.8603 4.8102 4.8149 4.9865 4.9886 5.7643 5.7689 6.3879 6.3937 6.6963 6.7038 6.8382 6.8444 7.0504 7.0527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4120-1.2607 ( 8544 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5909 -19.2195 -19.2187 -19.2047 -19.2045 -17.4531 -17.4524 -17.2630 -17.2617 -17.0864 -17.0850 -17.0609 -17.0597 -16.9000 -16.8994 -16.8617 -16.8596 -11.8699 -11.8698 -11.7832 -11.7826 -0.9716 -0.9611 -0.7071 -0.6581 -0.5399 -0.4969 -0.2906 -0.2499 -0.1924 -0.1190 -0.0651 0.0330 0.1136 0.1500 3.8624 3.8642 4.8207 4.8253 4.9882 4.9899 5.7527 5.7591 6.4101 6.4145 6.6650 6.6696 6.8222 6.8245 7.0453 7.0475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4120-0.7575 ( 8559 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0007 -36.0007 -19.5885 -19.5880 -19.2140 -19.2133 -19.2042 -19.2039 -17.4509 -17.4500 -17.2608 -17.2587 -17.0864 -17.0840 -17.0548 -17.0542 -16.8986 -16.8976 -16.8562 -16.8551 -11.9041 -11.9041 -11.8034 -11.8027 -0.9620 -0.9300 -0.8222 -0.7862 -0.5286 -0.5054 -0.1891 -0.1376 -0.0854 -0.0048 0.0320 0.1797 0.2662 0.3052 4.2925 4.2972 4.4479 4.4533 5.3300 5.3310 5.8980 5.9179 6.0564 6.0719 6.1112 6.1228 6.7175 6.7213 6.8715 6.8760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0324-0.5087 ( 8553 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5855 -19.5852 -19.2083 -19.2081 -19.2036 -19.2034 -17.4486 -17.4478 -17.2579 -17.2562 -17.0854 -17.0834 -17.0489 -17.0489 -16.8967 -16.8959 -16.8506 -16.8506 -11.9426 -11.9425 -11.8189 -11.8184 -1.1985 -1.1849 -0.8107 -0.7826 -0.3592 -0.2841 -0.1080 0.0267 0.0793 0.0940 0.1915 0.3052 0.4160 0.4414 4.0040 4.0127 4.8842 4.8859 5.4651 5.4781 5.6346 5.6349 5.9713 5.9753 6.2677 6.2704 6.4394 6.4420 6.4566 6.4592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9890 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0324-0.0055 ( 8544 PWs) bands (ev): -38.3535 -38.3535 -36.2018 -36.2018 -36.0013 -36.0013 -19.5834 -19.5834 -19.2069 -19.2069 -19.2006 -19.2006 -17.4467 -17.4467 -17.2553 -17.2553 -17.0840 -17.0840 -17.0450 -17.0450 -16.8952 -16.8952 -16.8471 -16.8471 -11.9694 -11.9694 -11.8274 -11.8274 -1.3552 -1.3548 -0.8037 -0.8025 -0.1536 -0.1440 -0.0140 -0.0012 0.2080 0.2080 0.3677 0.3723 0.5626 0.5628 3.7613 3.7620 4.8238 4.8241 5.6744 5.6749 5.6894 5.6894 6.0980 6.0986 6.2466 6.2523 6.2669 6.2675 6.3098 6.3151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0324 0.4977 ( 8553 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5855 -19.5852 -19.2082 -19.2081 -19.2036 -19.2034 -17.4486 -17.4478 -17.2579 -17.2562 -17.0854 -17.0834 -17.0490 -17.0489 -16.8967 -16.8959 -16.8506 -16.8506 -11.9426 -11.9426 -11.8188 -11.8183 -1.2119 -1.1977 -0.7839 -0.7489 -0.3809 -0.2938 -0.1214 0.0163 0.0810 0.1011 0.1926 0.3101 0.4206 0.4464 4.0043 4.0117 4.8494 4.8517 5.4620 5.4742 5.6325 5.6327 5.9400 5.9408 6.2944 6.2946 6.4469 6.4470 6.5309 6.5353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9918 0.0011 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0324-2.0182 ( 8543 PWs) bands (ev): -38.3528 -38.3528 -36.2011 -36.2011 -36.0005 -36.0005 -19.5894 -19.5891 -19.2158 -19.2156 -19.2041 -19.2039 -17.4516 -17.4508 -17.2615 -17.2598 -17.0864 -17.0843 -17.0565 -17.0564 -16.8992 -16.8983 -16.8571 -16.8571 -11.8920 -11.8920 -11.7974 -11.7968 -0.9293 -0.9196 -0.8416 -0.8090 -0.5831 -0.5735 -0.2263 -0.1723 -0.0604 -0.0293 0.0583 0.1594 0.2659 0.2955 4.0095 4.0111 4.5251 4.5287 5.5313 5.5313 5.5564 5.5576 6.1965 6.1995 6.5732 6.5774 6.8406 6.8421 6.8664 6.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6447 0.6440 0.2220 0.2076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0324-1.5151 ( 8561 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5913 -19.5913 -19.2200 -19.2200 -19.2036 -19.2036 -17.4528 -17.4528 -17.2625 -17.2625 -17.0860 -17.0860 -17.0599 -17.0599 -16.9001 -16.9001 -16.8602 -16.8602 -11.8696 -11.8696 -11.7831 -11.7831 -1.0782 -1.0768 -0.7290 -0.7227 -0.4957 -0.4883 -0.2237 -0.2220 -0.1463 -0.1459 0.0668 0.0672 0.2022 0.2023 3.6254 3.6256 4.8256 4.8272 5.4512 5.4534 5.4793 5.4793 6.4455 6.4493 6.5683 6.5730 6.8676 6.8710 7.0461 7.0479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9982 0.9880 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0324-1.0119 ( 8539 PWs) bands (ev): -38.3528 -38.3528 -36.2011 -36.2011 -36.0005 -36.0005 -19.5894 -19.5891 -19.2158 -19.2156 -19.2041 -19.2039 -17.4516 -17.4508 -17.2615 -17.2597 -17.0864 -17.0843 -17.0565 -17.0564 -16.8992 -16.8983 -16.8571 -16.8571 -11.8920 -11.8920 -11.7974 -11.7969 -0.9539 -0.9457 -0.8186 -0.7860 -0.5524 -0.5473 -0.2555 -0.1910 -0.0600 -0.0317 0.0521 0.1555 0.2641 0.2941 4.0297 4.0306 4.5586 4.5622 5.5313 5.5313 5.5499 5.5515 6.1335 6.1344 6.6342 6.6359 6.6997 6.7049 6.8416 6.8427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6445 0.6443 0.3147 0.2902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4768-0.7630 ( 8547 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0007 -36.0007 -19.5885 -19.5880 -19.2140 -19.2133 -19.2042 -19.2039 -17.4509 -17.4500 -17.2608 -17.2587 -17.0864 -17.0840 -17.0548 -17.0542 -16.8986 -16.8975 -16.8562 -16.8551 -11.9041 -11.9040 -11.8035 -11.8028 -0.9562 -0.9283 -0.8271 -0.7984 -0.5134 -0.4862 -0.2133 -0.1495 -0.0789 -0.0037 0.0274 0.1802 0.2684 0.3073 4.3044 4.3081 4.4542 4.4598 5.3320 5.3334 5.8804 5.9007 6.0548 6.0724 6.1715 6.1833 6.5940 6.5955 6.8663 6.8694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4768-0.2599 ( 8548 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5856 -19.5852 -19.2095 -19.2089 -19.2025 -19.2023 -17.4486 -17.4478 -17.2580 -17.2562 -17.0856 -17.0836 -17.0487 -17.0486 -16.8968 -16.8959 -16.8506 -16.8505 -11.9425 -11.9424 -11.8189 -11.8183 -1.1885 -1.1740 -0.8259 -0.8013 -0.3418 -0.2700 -0.1145 0.0286 0.0662 0.0939 0.1943 0.3092 0.4142 0.4430 3.9796 3.9880 4.9298 4.9339 5.4638 5.4777 5.6294 5.6307 5.9598 5.9604 6.2985 6.2998 6.3737 6.3780 6.4487 6.4504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9893 0.0013 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4768 0.2433 ( 8544 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5856 -19.5852 -19.2095 -19.2089 -19.2025 -19.2023 -17.4486 -17.4478 -17.2580 -17.2562 -17.0856 -17.0836 -17.0487 -17.0486 -16.8968 -16.8959 -16.8506 -16.8505 -11.9425 -11.9425 -11.8188 -11.8183 -1.1937 -1.1775 -0.8203 -0.7896 -0.3486 -0.2625 -0.1305 0.0132 0.0726 0.0992 0.1964 0.3113 0.4197 0.4479 3.9647 3.9720 4.9135 4.9148 5.5005 5.5132 5.6273 5.6284 5.9750 5.9801 6.2608 6.2623 6.4291 6.4352 6.4456 6.4532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9456 0.8724 0.0016 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4768-2.2726 ( 8537 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0007 -36.0007 -19.5885 -19.5880 -19.2140 -19.2133 -19.2042 -19.2039 -17.4509 -17.4500 -17.2608 -17.2587 -17.0863 -17.0839 -17.0548 -17.0542 -16.8986 -16.8975 -16.8562 -16.8551 -11.9041 -11.9041 -11.8034 -11.8027 -0.9643 -0.9300 -0.8274 -0.7857 -0.5202 -0.4824 -0.2219 -0.1538 -0.0792 -0.0052 0.0364 0.1822 0.2739 0.3124 4.3019 4.3061 4.4260 4.4300 5.3296 5.3308 5.8797 5.8979 6.0591 6.0780 6.1621 6.1772 6.6918 6.6947 6.8642 6.8678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4768-1.7694 ( 8539 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5909 -19.2195 -19.2187 -19.2047 -19.2045 -17.4531 -17.4524 -17.2630 -17.2617 -17.0864 -17.0850 -17.0609 -17.0596 -16.9000 -16.8994 -16.8617 -16.8596 -11.8699 -11.8698 -11.7832 -11.7826 -0.9635 -0.9519 -0.7218 -0.6770 -0.5407 -0.5030 -0.2880 -0.2442 -0.1774 -0.1212 -0.0651 0.0351 0.1153 0.1536 3.8516 3.8534 4.8104 4.8156 4.9844 4.9874 5.7837 5.7875 6.3386 6.3451 6.7218 6.7291 6.8966 6.9004 7.0514 7.0553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4768-1.2662 ( 8541 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5909 -19.2195 -19.2187 -19.2047 -19.2045 -17.4531 -17.4524 -17.2630 -17.2617 -17.0864 -17.0850 -17.0609 -17.0597 -16.9000 -16.8994 -16.8617 -16.8596 -11.8699 -11.8698 -11.7832 -11.7826 -0.9725 -0.9626 -0.7128 -0.6784 -0.5098 -0.4775 -0.2948 -0.2545 -0.1941 -0.1196 -0.0707 0.0310 0.1120 0.1479 3.8596 3.8612 4.8319 4.8368 4.9872 4.9892 5.7607 5.7678 6.3701 6.3753 6.6857 6.6908 6.8346 6.8423 7.0346 7.0376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.7452 0.5087 ( 8540 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5910 -19.2203 -19.2194 -19.2040 -19.2037 -17.4531 -17.4525 -17.2631 -17.2618 -17.0869 -17.0855 -17.0603 -17.0590 -16.9002 -16.8996 -16.8617 -16.8595 -11.8698 -11.8697 -11.7831 -11.7825 -0.9413 -0.9335 -0.7206 -0.6924 -0.5388 -0.5003 -0.3047 -0.2283 -0.1793 -0.1440 -0.0603 0.0233 0.1148 0.1564 3.8642 3.8660 4.8101 4.8141 4.9823 4.9844 5.8112 5.8153 6.3462 6.3548 6.7315 6.7358 6.8361 6.8412 7.0062 7.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.7452 1.0119 ( 8539 PWs) bands (ev): -38.3528 -38.3528 -36.2010 -36.2010 -36.0005 -36.0005 -19.5896 -19.5892 -19.2173 -19.2168 -19.2027 -19.2026 -17.4516 -17.4509 -17.2616 -17.2598 -17.0871 -17.0850 -17.0556 -17.0555 -16.8994 -16.8985 -16.8571 -16.8570 -11.8918 -11.8918 -11.7973 -11.7967 -0.9428 -0.9323 -0.7805 -0.7685 -0.5887 -0.5729 -0.2367 -0.1946 -0.0840 -0.0210 0.0386 0.1470 0.2685 0.3002 4.0384 4.0397 4.5449 4.5492 5.5180 5.5187 5.5931 5.5947 6.1491 6.1526 6.4732 6.4781 6.8069 6.8124 6.8445 6.8459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8280 0.8199 0.0189 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.7452 1.5151 ( 8529 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0006 -36.0006 -19.5886 -19.5881 -19.2150 -19.2145 -19.2030 -19.2029 -17.4509 -17.4500 -17.2609 -17.2587 -17.0868 -17.0844 -17.0542 -17.0536 -16.8988 -16.8976 -16.8560 -16.8551 -11.9039 -11.9039 -11.8034 -11.8027 -0.9579 -0.9265 -0.8177 -0.7857 -0.5011 -0.4639 -0.2411 -0.1634 -0.0764 -0.0127 0.0138 0.1759 0.2720 0.3186 4.3215 4.3246 4.4328 4.4385 5.3302 5.3313 5.8924 5.9108 6.0825 6.1007 6.1870 6.1985 6.5318 6.5342 6.8719 6.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.7452-1.0009 ( 8536 PWs) bands (ev): -38.3528 -38.3528 -36.2010 -36.2010 -36.0005 -36.0005 -19.5896 -19.5892 -19.2173 -19.2168 -19.2027 -19.2026 -17.4516 -17.4509 -17.2616 -17.2598 -17.0871 -17.0850 -17.0556 -17.0555 -16.8994 -16.8985 -16.8571 -16.8570 -11.8919 -11.8918 -11.7973 -11.7967 -0.9359 -0.9326 -0.8103 -0.7887 -0.5406 -0.5280 -0.2776 -0.2221 -0.0770 -0.0174 0.0366 0.1510 0.2701 0.3046 4.0377 4.0380 4.5537 4.5566 5.5207 5.5212 5.5388 5.5402 6.2205 6.2279 6.5700 6.5719 6.7258 6.7352 6.8324 6.8339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7980 0.7915 0.5096 0.4843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.7452-0.4977 ( 8537 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5910 -19.2203 -19.2194 -19.2040 -19.2037 -17.4531 -17.4525 -17.2631 -17.2618 -17.0869 -17.0855 -17.0603 -17.0590 -16.9002 -16.8995 -16.8617 -16.8595 -11.8698 -11.8697 -11.7831 -11.7825 -0.9452 -0.9368 -0.7302 -0.6990 -0.5029 -0.4782 -0.3059 -0.2522 -0.1784 -0.1562 -0.0658 0.0249 0.1161 0.1593 3.8614 3.8636 4.8415 4.8458 4.9813 4.9827 5.7510 5.7592 6.3806 6.3853 6.7150 6.7249 6.8399 6.8456 7.0114 7.0152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.7452 0.0055 ( 8536 PWs) bands (ev): -38.3524 -38.3524 -36.2007 -36.2007 -36.0002 -36.0002 -19.5926 -19.5918 -19.2212 -19.2200 -19.2053 -19.2049 -17.4539 -17.4531 -17.2638 -17.2627 -17.0863 -17.0852 -17.0633 -17.0612 -16.9003 -16.8997 -16.8643 -16.8611 -11.8601 -11.8600 -11.7748 -11.7740 -0.8277 -0.8247 -0.7192 -0.6476 -0.5472 -0.4482 -0.4181 -0.3559 -0.2685 -0.1534 -0.0859 -0.0514 0.0020 0.0520 4.1897 4.1916 4.2267 4.2329 4.9824 4.9883 6.2574 6.2922 6.3456 6.3712 6.4411 6.4438 7.0180 7.0224 7.1337 7.1384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.3008 0.2543 ( 8541 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5911 -19.2205 -19.2199 -19.2036 -19.2034 -17.4532 -17.4525 -17.2631 -17.2618 -17.0872 -17.0857 -17.0600 -17.0587 -16.9003 -16.8996 -16.8616 -16.8595 -11.8698 -11.8697 -11.7831 -11.7824 -0.9326 -0.9216 -0.7259 -0.6620 -0.5720 -0.5082 -0.3197 -0.2422 -0.1943 -0.1301 -0.0469 0.0481 0.1089 0.1552 3.8631 3.8653 4.8059 4.8104 4.9789 4.9809 5.7901 5.7933 6.3517 6.3607 6.7072 6.7139 6.8685 6.8731 7.0832 7.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.3008 0.7575 ( 8553 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5915 -19.2213 -19.2213 -19.2023 -19.2023 -17.4529 -17.4529 -17.2626 -17.2626 -17.0870 -17.0870 -17.0587 -17.0587 -16.9004 -16.9004 -16.8601 -16.8601 -11.8695 -11.8695 -11.7829 -11.7829 -1.0400 -1.0377 -0.7479 -0.7379 -0.5185 -0.5082 -0.2069 -0.1962 -0.1611 -0.1471 0.0510 0.0534 0.2087 0.2110 3.6302 3.6305 4.8135 4.8140 5.4465 5.4488 5.4864 5.4895 6.3835 6.3848 6.6796 6.6823 6.9286 6.9308 6.9804 6.9842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9987 0.9801 0.9749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.3008 1.2607 ( 8534 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5911 -19.2205 -19.2199 -19.2036 -19.2034 -17.4531 -17.4525 -17.2631 -17.2618 -17.0872 -17.0857 -17.0600 -17.0587 -16.9003 -16.8996 -16.8616 -16.8595 -11.8698 -11.8697 -11.7831 -11.7824 -0.9413 -0.9334 -0.7127 -0.6811 -0.5284 -0.4936 -0.3175 -0.2492 -0.1877 -0.1400 -0.0582 0.0443 0.1018 0.1480 3.8616 3.8632 4.8343 4.8389 4.9802 4.9822 5.7896 5.7939 6.3571 6.3673 6.7331 6.7355 6.8047 6.8123 7.0180 7.0237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.3008-1.2552 ( 8539 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5911 -19.2205 -19.2199 -19.2036 -19.2034 -17.4531 -17.4525 -17.2631 -17.2618 -17.0872 -17.0857 -17.0600 -17.0587 -16.9003 -16.8996 -16.8616 -16.8595 -11.8698 -11.8697 -11.7831 -11.7824 -0.9446 -0.9363 -0.7176 -0.6842 -0.5075 -0.4754 -0.3169 -0.2688 -0.1873 -0.1467 -0.0577 0.0451 0.1010 0.1462 3.8603 3.8620 4.8516 4.8565 4.9804 4.9821 5.7655 5.7726 6.3883 6.3959 6.7015 6.7082 6.8223 6.8308 7.0158 7.0201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.3008-0.7520 ( 8550 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5915 -19.2213 -19.2213 -19.2023 -19.2023 -17.4529 -17.4529 -17.2626 -17.2626 -17.0870 -17.0870 -17.0586 -17.0586 -16.9004 -16.9004 -16.8601 -16.8601 -11.8695 -11.8695 -11.7829 -11.7829 -1.0448 -1.0426 -0.7506 -0.7415 -0.4928 -0.4829 -0.2128 -0.1998 -0.1742 -0.1577 0.0507 0.0531 0.2062 0.2084 3.6278 3.6281 4.8458 4.8464 5.4452 5.4489 5.4748 5.4794 6.4706 6.4747 6.6001 6.6020 6.8715 6.8781 6.9447 6.9490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9987 0.9914 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.3008-0.2488 ( 8540 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5911 -19.2205 -19.2199 -19.2036 -19.2034 -17.4531 -17.4525 -17.2631 -17.2618 -17.0872 -17.0857 -17.0600 -17.0587 -16.9003 -16.8996 -16.8616 -16.8595 -11.8698 -11.8697 -11.7831 -11.7824 -0.9364 -0.9244 -0.7300 -0.6697 -0.5484 -0.4915 -0.3208 -0.2571 -0.1942 -0.1357 -0.0468 0.0489 0.1080 0.1533 3.8618 3.8641 4.8220 4.8265 4.9792 4.9809 5.7698 5.7756 6.3721 6.3796 6.7057 6.7105 6.8694 6.8753 7.0640 7.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8564-0.0000 ( 8550 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0006 -36.0006 -19.5886 -19.5881 -19.2150 -19.2145 -19.2030 -19.2029 -17.4509 -17.4500 -17.2609 -17.2587 -17.0868 -17.0844 -17.0542 -17.0536 -16.8988 -16.8977 -16.8560 -16.8551 -11.9040 -11.9040 -11.8033 -11.8026 -0.9714 -0.9331 -0.8079 -0.7613 -0.5227 -0.4926 -0.1935 -0.1584 -0.0802 -0.0134 0.0233 0.1729 0.2661 0.3091 4.2961 4.3011 4.4500 4.4546 5.3306 5.3311 5.9240 5.9423 6.0432 6.0566 6.0783 6.0913 6.7292 6.7339 6.8528 6.8585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8564 0.5032 ( 8542 PWs) bands (ev): -38.3528 -38.3528 -36.2010 -36.2010 -36.0005 -36.0005 -19.5896 -19.5892 -19.2173 -19.2168 -19.2027 -19.2026 -17.4516 -17.4509 -17.2616 -17.2598 -17.0871 -17.0850 -17.0556 -17.0555 -16.8994 -16.8985 -16.8571 -16.8570 -11.8919 -11.8919 -11.7972 -11.7967 -0.9117 -0.8990 -0.8279 -0.8134 -0.5970 -0.5652 -0.2109 -0.1870 -0.0871 -0.0198 0.0435 0.1461 0.2694 0.2988 4.0271 4.0285 4.5361 4.5402 5.5132 5.5140 5.5516 5.5526 6.1570 6.1586 6.6335 6.6371 6.7979 6.8009 6.8510 6.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8722 0.8653 0.2892 0.2740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8564 1.0064 ( 8538 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5910 -19.2203 -19.2194 -19.2040 -19.2037 -17.4531 -17.4525 -17.2631 -17.2618 -17.0869 -17.0855 -17.0603 -17.0590 -16.9002 -16.8996 -16.8617 -16.8595 -11.8698 -11.8697 -11.7831 -11.7824 -0.9389 -0.9290 -0.7265 -0.6785 -0.5603 -0.5101 -0.3040 -0.2304 -0.1710 -0.1418 -0.0564 0.0267 0.1166 0.1568 3.8629 3.8650 4.8095 4.8138 4.9828 4.9847 5.7728 5.7774 6.3463 6.3525 6.7154 6.7202 6.8830 6.8855 7.0933 7.1008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8564-1.5095 ( 8534 PWs) bands (ev): -38.3524 -38.3524 -36.2007 -36.2007 -36.0002 -36.0002 -19.5926 -19.5918 -19.2212 -19.2200 -19.2053 -19.2050 -17.4539 -17.4531 -17.2638 -17.2627 -17.0863 -17.0852 -17.0633 -17.0612 -16.9003 -16.8997 -16.8643 -16.8611 -11.8601 -11.8600 -11.7748 -11.7740 -0.8281 -0.8264 -0.7253 -0.6439 -0.5535 -0.4250 -0.4175 -0.3536 -0.2684 -0.1579 -0.0915 -0.0590 0.0039 0.0501 4.1895 4.1914 4.2300 4.2360 4.9927 4.9988 6.2438 6.2760 6.3429 6.3649 6.4240 6.4334 6.9900 6.9939 7.1594 7.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8564-1.0064 ( 8538 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5910 -19.2203 -19.2194 -19.2040 -19.2037 -17.4531 -17.4525 -17.2631 -17.2618 -17.0869 -17.0855 -17.0603 -17.0590 -16.9002 -16.8996 -16.8617 -16.8595 -11.8698 -11.8697 -11.7831 -11.7824 -0.9389 -0.9290 -0.7265 -0.6785 -0.5603 -0.5101 -0.3040 -0.2304 -0.1710 -0.1418 -0.0564 0.0267 0.1166 0.1568 3.8629 3.8650 4.8095 4.8138 4.9828 4.9847 5.7728 5.7774 6.3463 6.3525 6.7154 6.7202 6.8830 6.8855 7.0933 7.1007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8564-0.5032 ( 8542 PWs) bands (ev): -38.3528 -38.3528 -36.2010 -36.2010 -36.0005 -36.0005 -19.5896 -19.5892 -19.2173 -19.2168 -19.2027 -19.2026 -17.4516 -17.4509 -17.2616 -17.2598 -17.0871 -17.0850 -17.0556 -17.0555 -16.8994 -16.8985 -16.8571 -16.8570 -11.8919 -11.8919 -11.7972 -11.7967 -0.9117 -0.8990 -0.8279 -0.8134 -0.5970 -0.5652 -0.2109 -0.1870 -0.0871 -0.0198 0.0435 0.1461 0.2694 0.2988 4.0271 4.0285 4.5361 4.5402 5.5132 5.5140 5.5516 5.5526 6.1570 6.1586 6.6335 6.6371 6.7979 6.8009 6.8510 6.8541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8722 0.8653 0.2892 0.2741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8239-0.5087 ( 8551 PWs) bands (ev): -38.3528 -38.3528 -36.2011 -36.2010 -36.0005 -36.0005 -19.5896 -19.5892 -19.2173 -19.2168 -19.2027 -19.2026 -17.4516 -17.4509 -17.2616 -17.2598 -17.0871 -17.0850 -17.0556 -17.0555 -16.8994 -16.8985 -16.8571 -16.8570 -11.8919 -11.8919 -11.7973 -11.7967 -0.9279 -0.9132 -0.7983 -0.7880 -0.6091 -0.5814 -0.2075 -0.1805 -0.0896 -0.0217 0.0429 0.1449 0.2686 0.2977 4.0307 4.0325 4.5370 4.5416 5.5158 5.5166 5.5792 5.5807 6.1282 6.1328 6.5535 6.5564 6.8158 6.8201 6.8674 6.8728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8493 0.8421 0.0509 0.0458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8239-0.0055 ( 8554 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0006 -36.0006 -19.5886 -19.5881 -19.2150 -19.2145 -19.2030 -19.2029 -17.4509 -17.4500 -17.2609 -17.2587 -17.0868 -17.0844 -17.0542 -17.0536 -16.8988 -16.8977 -16.8560 -16.8551 -11.9040 -11.9040 -11.8033 -11.8026 -0.9672 -0.9310 -0.8111 -0.7695 -0.5155 -0.4837 -0.2095 -0.1596 -0.0783 -0.0132 0.0198 0.1741 0.2680 0.3124 4.3042 4.3087 4.4444 4.4494 5.3304 5.3312 5.9127 5.9310 6.0560 6.0724 6.1078 6.1230 6.6607 6.6642 6.8645 6.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8239 0.4977 ( 8534 PWs) bands (ev): -38.3528 -38.3528 -36.2010 -36.2010 -36.0005 -36.0005 -19.5896 -19.5892 -19.2172 -19.2168 -19.2027 -19.2026 -17.4516 -17.4509 -17.2616 -17.2598 -17.0871 -17.0850 -17.0556 -17.0554 -16.8994 -16.8985 -16.8571 -16.8570 -11.8919 -11.8919 -11.7973 -11.7967 -0.9167 -0.9122 -0.8319 -0.8090 -0.5660 -0.5403 -0.2440 -0.2076 -0.0803 -0.0176 0.0402 0.1492 0.2701 0.3023 4.0306 4.0312 4.5444 4.5477 5.5139 5.5143 5.5335 5.5342 6.2037 6.2082 6.6791 6.6829 6.7095 6.7143 6.8356 6.8379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8664 0.8632 0.6053 0.5939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8239-2.0182 ( 8534 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5910 -19.2203 -19.2194 -19.2040 -19.2037 -17.4531 -17.4525 -17.2631 -17.2618 -17.0869 -17.0855 -17.0603 -17.0590 -16.9002 -16.8995 -16.8617 -16.8595 -11.8698 -11.8697 -11.7831 -11.7825 -0.9424 -0.9326 -0.7308 -0.6900 -0.5282 -0.4926 -0.3052 -0.2427 -0.1752 -0.1492 -0.0616 0.0265 0.1168 0.1587 3.8614 3.8637 4.8306 4.8347 4.9821 4.9836 5.7464 5.7531 6.3668 6.3710 6.7232 6.7294 6.8611 6.8626 7.0463 7.0517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8239-1.5151 ( 8537 PWs) bands (ev): -38.3524 -38.3524 -36.2007 -36.2007 -36.0002 -36.0002 -19.5926 -19.5918 -19.2212 -19.2200 -19.2053 -19.2050 -17.4539 -17.4531 -17.2638 -17.2627 -17.0863 -17.0852 -17.0633 -17.0612 -16.9003 -16.8997 -16.8643 -16.8611 -11.8601 -11.8600 -11.7748 -11.7740 -0.8279 -0.8259 -0.7233 -0.6451 -0.5514 -0.4342 -0.4164 -0.3542 -0.2683 -0.1563 -0.0897 -0.0566 0.0036 0.0506 4.1896 4.1915 4.2289 4.2349 4.9892 4.9952 6.2495 6.2830 6.3455 6.3694 6.4252 6.4325 6.9997 7.0040 7.1560 7.1569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8239-1.0119 ( 8546 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5910 -19.2203 -19.2194 -19.2040 -19.2037 -17.4531 -17.4525 -17.2631 -17.2618 -17.0869 -17.0855 -17.0603 -17.0590 -16.9002 -16.8996 -16.8617 -16.8595 -11.8698 -11.8697 -11.7831 -11.7825 -0.9382 -0.9296 -0.7210 -0.6798 -0.5649 -0.5142 -0.3039 -0.2239 -0.1729 -0.1393 -0.0556 0.0252 0.1154 0.1557 3.8643 3.8661 4.7997 4.8041 4.9831 4.9852 5.8037 5.8071 6.3381 6.3458 6.7114 6.7175 6.8763 6.8790 7.0608 7.0645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3795-0.7630 ( 8547 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0007 -36.0007 -19.5885 -19.5880 -19.2140 -19.2133 -19.2042 -19.2039 -17.4509 -17.4500 -17.2608 -17.2587 -17.0864 -17.0840 -17.0548 -17.0542 -16.8986 -16.8975 -16.8562 -16.8551 -11.9041 -11.9040 -11.8035 -11.8028 -0.9562 -0.9283 -0.8271 -0.7984 -0.5134 -0.4862 -0.2133 -0.1495 -0.0789 -0.0037 0.0274 0.1802 0.2684 0.3073 4.3044 4.3081 4.4542 4.4598 5.3320 5.3334 5.8804 5.9007 6.0548 6.0724 6.1715 6.1833 6.5940 6.5955 6.8657 6.8693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3795-0.2599 ( 8548 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5856 -19.5852 -19.2095 -19.2089 -19.2025 -19.2023 -17.4486 -17.4478 -17.2580 -17.2562 -17.0856 -17.0836 -17.0487 -17.0486 -16.8968 -16.8959 -16.8506 -16.8505 -11.9425 -11.9424 -11.8189 -11.8183 -1.1885 -1.1740 -0.8259 -0.8013 -0.3418 -0.2700 -0.1145 0.0286 0.0662 0.0939 0.1943 0.3092 0.4142 0.4430 3.9796 3.9880 4.9298 4.9339 5.4638 5.4777 5.6294 5.6307 5.9598 5.9604 6.2985 6.2998 6.3737 6.3780 6.4487 6.4504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9893 0.0013 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3795 0.2433 ( 8544 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5856 -19.5852 -19.2095 -19.2089 -19.2025 -19.2023 -17.4486 -17.4478 -17.2580 -17.2562 -17.0856 -17.0836 -17.0487 -17.0486 -16.8968 -16.8959 -16.8506 -16.8505 -11.9425 -11.9425 -11.8188 -11.8183 -1.1937 -1.1775 -0.8203 -0.7896 -0.3486 -0.2625 -0.1305 0.0132 0.0726 0.0992 0.1964 0.3113 0.4197 0.4479 3.9647 3.9720 4.9135 4.9148 5.5005 5.5132 5.6273 5.6283 5.9750 5.9801 6.2608 6.2623 6.4291 6.4352 6.4455 6.4532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9456 0.8724 0.0016 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3795-2.2726 ( 8537 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0007 -36.0007 -19.5885 -19.5880 -19.2140 -19.2133 -19.2042 -19.2039 -17.4509 -17.4500 -17.2608 -17.2587 -17.0863 -17.0839 -17.0548 -17.0542 -16.8986 -16.8975 -16.8562 -16.8551 -11.9041 -11.9041 -11.8034 -11.8027 -0.9643 -0.9300 -0.8274 -0.7857 -0.5202 -0.4824 -0.2219 -0.1538 -0.0792 -0.0052 0.0364 0.1822 0.2739 0.3124 4.3019 4.3061 4.4260 4.4300 5.3296 5.3308 5.8797 5.8979 6.0591 6.0780 6.1621 6.1772 6.6918 6.6948 6.8642 6.8678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3795-1.7694 ( 8539 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5909 -19.2195 -19.2187 -19.2047 -19.2045 -17.4531 -17.4524 -17.2630 -17.2617 -17.0864 -17.0850 -17.0609 -17.0596 -16.9000 -16.8994 -16.8617 -16.8596 -11.8699 -11.8698 -11.7832 -11.7826 -0.9635 -0.9519 -0.7218 -0.6770 -0.5407 -0.5031 -0.2880 -0.2442 -0.1774 -0.1212 -0.0651 0.0351 0.1153 0.1536 3.8516 3.8534 4.8104 4.8156 4.9844 4.9874 5.7837 5.7875 6.3386 6.3451 6.7218 6.7291 6.8966 6.9005 7.0524 7.0553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3795-1.2662 ( 8541 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5909 -19.2195 -19.2187 -19.2047 -19.2045 -17.4531 -17.4524 -17.2630 -17.2617 -17.0864 -17.0850 -17.0609 -17.0597 -16.9000 -16.8994 -16.8617 -16.8596 -11.8699 -11.8698 -11.7832 -11.7826 -0.9725 -0.9626 -0.7128 -0.6784 -0.5098 -0.4775 -0.2948 -0.2545 -0.1941 -0.1196 -0.0707 0.0310 0.1120 0.1479 3.8596 3.8612 4.8319 4.8368 4.9872 4.9892 5.7607 5.7678 6.3701 6.3753 6.6857 6.6908 6.8346 6.8423 7.0346 7.0376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0649-1.0174 ( 8542 PWs) bands (ev): -38.3528 -38.3528 -36.2011 -36.2011 -36.0005 -36.0005 -19.5894 -19.5891 -19.2158 -19.2156 -19.2041 -19.2039 -17.4516 -17.4508 -17.2615 -17.2598 -17.0864 -17.0843 -17.0565 -17.0564 -16.8992 -16.8983 -16.8571 -16.8571 -11.8920 -11.8919 -11.7974 -11.7969 -0.9629 -0.9605 -0.8031 -0.7845 -0.5345 -0.5193 -0.2867 -0.2080 -0.0564 -0.0285 0.0501 0.1552 0.2650 0.2951 4.0339 4.0349 4.5680 4.5714 5.5306 5.5307 5.5637 5.5652 6.1128 6.1131 6.5086 6.5092 6.7503 6.7600 6.8421 6.8431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6549 0.6545 0.1427 0.1300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0649-0.5142 ( 8562 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5855 -19.5852 -19.2083 -19.2081 -19.2036 -19.2034 -17.4486 -17.4478 -17.2579 -17.2562 -17.0854 -17.0834 -17.0490 -17.0490 -16.8968 -16.8959 -16.8506 -16.8506 -11.9424 -11.9424 -11.8190 -11.8185 -1.1639 -1.1481 -0.8756 -0.8517 -0.3315 -0.2511 -0.1254 0.0200 0.0835 0.1047 0.1961 0.3183 0.4175 0.4456 3.9373 3.9451 4.9673 4.9698 5.5412 5.5582 5.6376 5.6381 5.9960 6.0044 6.2047 6.2079 6.3341 6.3362 6.4538 6.4542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4656 0.2000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0649-0.0110 ( 8564 PWs) bands (ev): -38.3535 -38.3535 -36.2018 -36.2018 -36.0013 -36.0013 -19.5835 -19.5835 -19.2070 -19.2070 -19.2006 -19.2006 -17.4468 -17.4468 -17.2553 -17.2553 -17.0840 -17.0840 -17.0450 -17.0450 -16.8952 -16.8952 -16.8472 -16.8472 -11.9692 -11.9692 -11.8276 -11.8276 -1.3104 -1.3098 -0.9001 -0.8988 -0.1244 -0.1148 0.0023 0.0152 0.2081 0.2081 0.3919 0.3964 0.5641 0.5643 3.6098 3.6104 5.0989 5.0994 5.6751 5.6762 5.6965 5.6967 6.0340 6.0346 6.2355 6.2461 6.2544 6.2582 6.2663 6.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0649-2.5269 ( 8522 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5855 -19.5851 -19.2082 -19.2081 -19.2036 -19.2033 -17.4486 -17.4477 -17.2579 -17.2562 -17.0853 -17.0833 -17.0489 -17.0489 -16.8967 -16.8959 -16.8506 -16.8506 -11.9425 -11.9425 -11.8189 -11.8184 -1.1814 -1.1656 -0.8463 -0.8181 -0.3487 -0.2567 -0.1400 0.0113 0.0846 0.1097 0.1972 0.3222 0.4228 0.4508 3.9362 3.9428 4.9357 4.9387 5.5257 5.5404 5.6355 5.6358 5.9419 5.9436 6.2998 6.3012 6.3888 6.3957 6.4444 6.4448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7319 0.4807 0.0009 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0649-2.0238 ( 8540 PWs) bands (ev): -38.3528 -38.3528 -36.2011 -36.2011 -36.0005 -36.0005 -19.5894 -19.5891 -19.2158 -19.2156 -19.2041 -19.2039 -17.4516 -17.4508 -17.2615 -17.2598 -17.0864 -17.0842 -17.0565 -17.0564 -16.8992 -16.8983 -16.8571 -16.8571 -11.8920 -11.8920 -11.7974 -11.7968 -0.9418 -0.9414 -0.8182 -0.8039 -0.5631 -0.5564 -0.2518 -0.1873 -0.0564 -0.0262 0.0561 0.1590 0.2669 0.2965 4.0137 4.0152 4.5340 4.5375 5.5306 5.5307 5.5691 5.5704 6.1792 6.1821 6.4861 6.4916 6.8410 6.8424 6.8852 6.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6548 0.6539 0.1007 0.0927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0649-1.5206 ( 8561 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5913 -19.5913 -19.2200 -19.2200 -19.2036 -19.2036 -17.4528 -17.4528 -17.2625 -17.2625 -17.0860 -17.0860 -17.0599 -17.0599 -16.9001 -16.9001 -16.8602 -16.8602 -11.8696 -11.8696 -11.7831 -11.7831 -1.0734 -1.0720 -0.7453 -0.7395 -0.4881 -0.4814 -0.2111 -0.2096 -0.1517 -0.1513 0.0664 0.0668 0.2018 0.2020 3.6134 3.6136 4.8295 4.8311 5.4565 5.4587 5.4796 5.4796 6.4039 6.4042 6.6396 6.6405 6.8686 6.8690 7.0080 7.0090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9973 0.9878 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.1572 0.2543 ( 8543 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5909 -19.2195 -19.2187 -19.2047 -19.2045 -17.4531 -17.4524 -17.2630 -17.2617 -17.0864 -17.0850 -17.0609 -17.0597 -16.9000 -16.8994 -16.8617 -16.8596 -11.8699 -11.8698 -11.7832 -11.7826 -0.9690 -0.9589 -0.7221 -0.6941 -0.4998 -0.4714 -0.2949 -0.2547 -0.1862 -0.1214 -0.0738 0.0311 0.1120 0.1486 3.8529 3.8544 4.8316 4.8373 4.9856 4.9887 5.7805 5.7861 6.3196 6.3261 6.7285 6.7305 6.8710 6.8826 7.0177 7.0212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.1572 0.7575 ( 8539 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0007 -36.0007 -19.5885 -19.5880 -19.2140 -19.2133 -19.2042 -19.2039 -17.4509 -17.4500 -17.2608 -17.2587 -17.0863 -17.0839 -17.0548 -17.0542 -16.8986 -16.8975 -16.8562 -16.8551 -11.9040 -11.9040 -11.8035 -11.8028 -0.9545 -0.9273 -0.8320 -0.8040 -0.5013 -0.4619 -0.2441 -0.1632 -0.0746 -0.0038 0.0278 0.1817 0.2731 0.3119 4.3158 4.3185 4.4456 4.4507 5.3326 5.3344 5.8665 5.8864 6.0601 6.0788 6.2510 6.2597 6.4871 6.4910 6.8631 6.8664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.1572 1.2607 ( 8555 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5856 -19.5852 -19.2096 -19.2089 -19.2025 -19.2023 -17.4486 -17.4478 -17.2580 -17.2562 -17.0856 -17.0836 -17.0487 -17.0486 -16.8969 -16.8959 -16.8506 -16.8505 -11.9424 -11.9423 -11.8190 -11.8184 -1.1541 -1.1378 -0.8864 -0.8653 -0.3196 -0.2403 -0.1327 0.0235 0.0704 0.1006 0.1976 0.3227 0.4169 0.4508 3.9196 3.9269 4.9847 4.9873 5.5623 5.5780 5.6294 5.6317 5.9789 5.9815 6.2199 6.2221 6.3175 6.3210 6.4424 6.4432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1567 0.0550 0.0013 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.1572-1.2552 ( 8537 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5856 -19.5851 -19.2095 -19.2089 -19.2025 -19.2023 -17.4486 -17.4478 -17.2580 -17.2562 -17.0856 -17.0836 -17.0487 -17.0486 -16.8968 -16.8959 -16.8506 -16.8505 -11.9424 -11.9423 -11.8189 -11.8184 -1.1577 -1.1403 -0.8830 -0.8590 -0.3223 -0.2342 -0.1427 0.0164 0.0730 0.1027 0.1987 0.3232 0.4201 0.4533 3.9127 3.9195 4.9761 4.9773 5.5780 5.5944 5.6277 5.6287 6.0017 6.0091 6.1874 6.1888 6.3460 6.3483 6.4425 6.4432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0550 0.0172 0.0015 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.1572-0.7520 ( 8536 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0007 -36.0007 -19.5885 -19.5880 -19.2140 -19.2133 -19.2042 -19.2039 -17.4509 -17.4500 -17.2608 -17.2587 -17.0863 -17.0839 -17.0548 -17.0542 -16.8986 -16.8975 -16.8562 -16.8551 -11.9040 -11.9040 -11.8035 -11.8028 -0.9588 -0.9282 -0.8322 -0.7976 -0.5044 -0.4595 -0.2486 -0.1654 -0.0748 -0.0048 0.0325 0.1826 0.2758 0.3144 4.3148 4.3177 4.4313 4.4355 5.3314 5.3331 5.8664 5.8854 6.0625 6.0821 6.2316 6.2428 6.5467 6.5500 6.8632 6.8659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-2.1572-0.2488 ( 8533 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5909 -19.2195 -19.2187 -19.2047 -19.2045 -17.4530 -17.4524 -17.2630 -17.2617 -17.0863 -17.0850 -17.0609 -17.0596 -16.9000 -16.8994 -16.8617 -16.8596 -11.8699 -11.8698 -11.7832 -11.7826 -0.9642 -0.9536 -0.7268 -0.6949 -0.5142 -0.4847 -0.2913 -0.2488 -0.1776 -0.1227 -0.0707 0.0332 0.1137 0.1514 3.8489 3.8505 4.8207 4.8265 4.9845 4.9880 5.7921 5.7959 6.3073 6.3142 6.7345 6.7387 6.9226 6.9272 7.0221 7.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.7128-0.0000 ( 8534 PWs) bands (ev): -38.3524 -38.3524 -36.2007 -36.2007 -36.0002 -36.0002 -19.5926 -19.5918 -19.2212 -19.2200 -19.2053 -19.2049 -17.4539 -17.4531 -17.2638 -17.2627 -17.0863 -17.0852 -17.0633 -17.0612 -16.9003 -16.8997 -16.8643 -16.8611 -11.8601 -11.8599 -11.7748 -11.7740 -0.8276 -0.8241 -0.7170 -0.6488 -0.5451 -0.4545 -0.4196 -0.3569 -0.2687 -0.1519 -0.0839 -0.0487 0.0008 0.0529 4.1897 4.1916 4.2257 4.2320 4.9791 4.9850 6.2595 6.2943 6.3438 6.3696 6.4539 6.4562 7.0298 7.0344 7.1104 7.1162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.7128 0.5032 ( 8532 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5910 -19.2203 -19.2194 -19.2040 -19.2037 -17.4531 -17.4525 -17.2631 -17.2618 -17.0869 -17.0855 -17.0603 -17.0590 -16.9002 -16.8995 -16.8617 -16.8595 -11.8698 -11.8697 -11.7831 -11.7825 -0.9447 -0.9371 -0.7255 -0.7000 -0.5093 -0.4818 -0.3053 -0.2445 -0.1804 -0.1534 -0.0652 0.0231 0.1153 0.1581 3.8628 3.8648 4.8308 4.8348 4.9812 4.9829 5.7848 5.7918 6.3678 6.3756 6.7265 6.7359 6.8213 6.8340 6.9869 6.9894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.7128 1.0064 ( 8536 PWs) bands (ev): -38.3528 -38.3528 -36.2010 -36.2010 -36.0005 -36.0005 -19.5896 -19.5892 -19.2173 -19.2168 -19.2027 -19.2026 -17.4516 -17.4509 -17.2616 -17.2598 -17.0871 -17.0850 -17.0556 -17.0555 -16.8994 -16.8985 -16.8571 -16.8570 -11.8918 -11.8918 -11.7973 -11.7967 -0.9464 -0.9403 -0.7882 -0.7719 -0.5511 -0.5448 -0.2733 -0.2152 -0.0785 -0.0190 0.0357 0.1500 0.2692 0.3035 4.0419 4.0425 4.5533 4.5566 5.5197 5.5204 5.5737 5.5752 6.1940 6.1982 6.4753 6.4762 6.7688 6.7771 6.8315 6.8356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8094 0.8010 0.0743 0.0670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.7128-1.5095 ( 8538 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0006 -36.0006 -19.5886 -19.5881 -19.2150 -19.2145 -19.2030 -19.2029 -17.4509 -17.4500 -17.2609 -17.2587 -17.0868 -17.0844 -17.0542 -17.0536 -16.8988 -16.8976 -16.8560 -16.8551 -11.9039 -11.9039 -11.8034 -11.8027 -0.9528 -0.9240 -0.8213 -0.7940 -0.4940 -0.4524 -0.2579 -0.1657 -0.0761 -0.0124 0.0113 0.1765 0.2741 0.3215 4.3307 4.3332 4.4267 4.4327 5.3301 5.3314 5.8828 5.9011 6.0966 6.1154 6.2486 6.2554 6.4504 6.4555 6.8734 6.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.7128-1.0064 ( 8536 PWs) bands (ev): -38.3528 -38.3528 -36.2010 -36.2010 -36.0005 -36.0005 -19.5896 -19.5892 -19.2173 -19.2168 -19.2027 -19.2026 -17.4516 -17.4509 -17.2616 -17.2598 -17.0871 -17.0850 -17.0556 -17.0555 -16.8994 -16.8985 -16.8571 -16.8570 -11.8918 -11.8918 -11.7973 -11.7967 -0.9464 -0.9403 -0.7882 -0.7719 -0.5511 -0.5448 -0.2733 -0.2152 -0.0785 -0.0190 0.0357 0.1500 0.2692 0.3035 4.0419 4.0425 4.5533 4.5566 5.5197 5.5204 5.5737 5.5752 6.1940 6.1982 6.4753 6.4762 6.7688 6.7768 6.8313 6.8352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8094 0.8010 0.0743 0.0670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.7128-0.5032 ( 8532 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5910 -19.2203 -19.2194 -19.2040 -19.2037 -17.4531 -17.4525 -17.2631 -17.2618 -17.0869 -17.0855 -17.0603 -17.0590 -16.9002 -16.8995 -16.8617 -16.8595 -11.8698 -11.8697 -11.7831 -11.7825 -0.9447 -0.9371 -0.7255 -0.7000 -0.5093 -0.4818 -0.3053 -0.2445 -0.1804 -0.1534 -0.0652 0.0231 0.1153 0.1581 3.8628 3.8648 4.8308 4.8348 4.9812 4.9829 5.7848 5.7918 6.3678 6.3756 6.7265 6.7359 6.8212 6.8339 6.9868 6.9896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.2684-0.2543 ( 8541 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5911 -19.2205 -19.2199 -19.2036 -19.2034 -17.4532 -17.4525 -17.2631 -17.2618 -17.0872 -17.0857 -17.0600 -17.0587 -16.9003 -16.8996 -16.8616 -16.8595 -11.8698 -11.8697 -11.7831 -11.7824 -0.9326 -0.9216 -0.7259 -0.6620 -0.5720 -0.5082 -0.3197 -0.2422 -0.1943 -0.1301 -0.0469 0.0481 0.1089 0.1552 3.8631 3.8653 4.8059 4.8104 4.9789 4.9809 5.7901 5.7933 6.3517 6.3607 6.7072 6.7139 6.8685 6.8731 7.0831 7.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.2684 0.2488 ( 8540 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5911 -19.2205 -19.2199 -19.2036 -19.2034 -17.4531 -17.4525 -17.2631 -17.2618 -17.0872 -17.0857 -17.0600 -17.0587 -16.9003 -16.8996 -16.8616 -16.8595 -11.8698 -11.8697 -11.7831 -11.7824 -0.9364 -0.9244 -0.7300 -0.6697 -0.5484 -0.4915 -0.3208 -0.2571 -0.1942 -0.1357 -0.0468 0.0489 0.1080 0.1533 3.8618 3.8641 4.8220 4.8265 4.9792 4.9809 5.7698 5.7756 6.3721 6.3796 6.7057 6.7105 6.8694 6.8753 7.0640 7.0670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.2684 0.7520 ( 8550 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5915 -19.2213 -19.2213 -19.2023 -19.2023 -17.4529 -17.4529 -17.2626 -17.2626 -17.0870 -17.0870 -17.0586 -17.0586 -16.9004 -16.9004 -16.8601 -16.8601 -11.8695 -11.8695 -11.7829 -11.7829 -1.0448 -1.0426 -0.7506 -0.7415 -0.4928 -0.4829 -0.2128 -0.1998 -0.1742 -0.1577 0.0507 0.0531 0.2062 0.2084 3.6278 3.6281 4.8458 4.8464 5.4452 5.4489 5.4748 5.4794 6.4706 6.4747 6.6001 6.6020 6.8715 6.8782 6.9447 6.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9987 0.9914 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.2684-1.7639 ( 8539 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5911 -19.2205 -19.2199 -19.2036 -19.2034 -17.4531 -17.4525 -17.2631 -17.2618 -17.0872 -17.0857 -17.0600 -17.0587 -16.9003 -16.8996 -16.8616 -16.8595 -11.8698 -11.8697 -11.7831 -11.7824 -0.9446 -0.9363 -0.7176 -0.6842 -0.5075 -0.4754 -0.3169 -0.2688 -0.1873 -0.1467 -0.0577 0.0451 0.1010 0.1462 3.8603 3.8620 4.8516 4.8565 4.9804 4.9821 5.7655 5.7726 6.3883 6.3959 6.7015 6.7081 6.8223 6.8308 7.0157 7.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.2684-1.2607 ( 8534 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5911 -19.2205 -19.2199 -19.2036 -19.2034 -17.4531 -17.4525 -17.2631 -17.2618 -17.0872 -17.0857 -17.0600 -17.0587 -16.9003 -16.8996 -16.8616 -16.8595 -11.8698 -11.8697 -11.7831 -11.7824 -0.9413 -0.9334 -0.7127 -0.6811 -0.5284 -0.4936 -0.3175 -0.2492 -0.1877 -0.1400 -0.0582 0.0443 0.1018 0.1480 3.8616 3.8632 4.8343 4.8389 4.9802 4.9822 5.7896 5.7939 6.3571 6.3673 6.7331 6.7355 6.8047 6.8123 7.0180 7.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.2684-0.7575 ( 8553 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5915 -19.2213 -19.2213 -19.2023 -19.2023 -17.4529 -17.4529 -17.2626 -17.2626 -17.0870 -17.0870 -17.0587 -17.0587 -16.9004 -16.9004 -16.8601 -16.8601 -11.8695 -11.8695 -11.7829 -11.7829 -1.0400 -1.0377 -0.7479 -0.7379 -0.5185 -0.5082 -0.2069 -0.1962 -0.1611 -0.1471 0.0510 0.0534 0.2087 0.2110 3.6302 3.6305 4.8135 4.8140 5.4465 5.4488 5.4863 5.4895 6.3835 6.3848 6.6796 6.6823 6.9287 6.9310 6.9805 6.9843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9987 0.9801 0.9750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2359 0.7630 ( 8538 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5915 -19.2212 -19.2212 -19.2023 -19.2023 -17.4529 -17.4529 -17.2626 -17.2626 -17.0870 -17.0870 -17.0586 -17.0586 -16.9004 -16.9004 -16.8601 -16.8601 -11.8695 -11.8695 -11.7829 -11.7829 -1.0364 -1.0364 -0.7413 -0.7413 -0.5253 -0.5253 -0.2011 -0.2011 -0.1472 -0.1472 0.0524 0.0524 0.2112 0.2112 3.6314 3.6314 4.7989 4.7989 5.4477 5.4477 5.4931 5.4931 6.3435 6.3435 6.7289 6.7290 6.9198 6.9199 7.0360 7.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9677 0.9677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2359 1.2662 ( 8530 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5911 -19.2205 -19.2199 -19.2036 -19.2034 -17.4531 -17.4525 -17.2631 -17.2618 -17.0872 -17.0857 -17.0600 -17.0587 -16.9003 -16.8996 -16.8616 -16.8595 -11.8698 -11.8697 -11.7831 -11.7824 -0.9349 -0.9265 -0.7164 -0.6704 -0.5597 -0.5093 -0.3185 -0.2376 -0.1915 -0.1319 -0.0525 0.0459 0.1056 0.1526 3.8629 3.8648 4.8118 4.8165 4.9795 4.9817 5.8000 5.8030 6.3448 6.3543 6.7165 6.7234 6.8402 6.8453 7.0581 7.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2359 1.7694 ( 8545 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5911 -19.2205 -19.2199 -19.2036 -19.2034 -17.4532 -17.4525 -17.2631 -17.2618 -17.0872 -17.0857 -17.0600 -17.0587 -16.9003 -16.8996 -16.8616 -16.8595 -11.8698 -11.8697 -11.7831 -11.7824 -0.9421 -0.9322 -0.7255 -0.6800 -0.5167 -0.4743 -0.3196 -0.2716 -0.1913 -0.1439 -0.0519 0.0475 0.1039 0.1488 3.8604 3.8624 4.8452 4.8501 4.9801 4.9816 5.7559 5.7640 6.3967 6.4011 6.6928 6.6987 6.8502 6.8558 7.0434 7.0461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2359-0.7465 ( 8564 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5915 -19.2213 -19.2213 -19.2023 -19.2023 -17.4529 -17.4529 -17.2626 -17.2626 -17.0871 -17.0871 -17.0587 -17.0587 -16.9004 -16.9004 -16.8601 -16.8601 -11.8695 -11.8695 -11.7829 -11.7829 -1.0460 -1.0460 -0.7476 -0.7476 -0.4740 -0.4740 -0.2125 -0.2125 -0.1693 -0.1693 0.0517 0.0517 0.2061 0.2061 3.6267 3.6267 4.8638 4.8638 5.4459 5.4459 5.4717 5.4717 6.4965 6.4965 6.6057 6.6057 6.8068 6.8068 6.9521 6.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6803 0.5087 ( 8540 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5910 -19.2203 -19.2194 -19.2040 -19.2037 -17.4531 -17.4525 -17.2631 -17.2618 -17.0869 -17.0855 -17.0603 -17.0590 -16.9002 -16.8996 -16.8617 -16.8595 -11.8698 -11.8697 -11.7831 -11.7825 -0.9413 -0.9335 -0.7206 -0.6924 -0.5388 -0.5003 -0.3047 -0.2283 -0.1793 -0.1440 -0.0603 0.0233 0.1148 0.1564 3.8642 3.8660 4.8101 4.8141 4.9823 4.9844 5.8112 5.8153 6.3462 6.3548 6.7315 6.7358 6.8361 6.8412 7.0062 7.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6803 1.0119 ( 8539 PWs) bands (ev): -38.3528 -38.3528 -36.2010 -36.2010 -36.0005 -36.0005 -19.5896 -19.5892 -19.2173 -19.2168 -19.2027 -19.2026 -17.4516 -17.4509 -17.2616 -17.2598 -17.0871 -17.0850 -17.0556 -17.0555 -16.8994 -16.8985 -16.8571 -16.8570 -11.8918 -11.8918 -11.7973 -11.7967 -0.9428 -0.9323 -0.7805 -0.7685 -0.5887 -0.5729 -0.2367 -0.1946 -0.0840 -0.0210 0.0386 0.1470 0.2685 0.3002 4.0384 4.0397 4.5449 4.5492 5.5180 5.5187 5.5931 5.5947 6.1491 6.1526 6.4733 6.4781 6.8070 6.8125 6.8446 6.8459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8280 0.8199 0.0189 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6803 1.5151 ( 8529 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0006 -36.0006 -19.5886 -19.5881 -19.2150 -19.2145 -19.2030 -19.2029 -17.4509 -17.4500 -17.2609 -17.2587 -17.0868 -17.0844 -17.0542 -17.0536 -16.8988 -16.8976 -16.8560 -16.8551 -11.9039 -11.9039 -11.8034 -11.8027 -0.9579 -0.9265 -0.8177 -0.7857 -0.5011 -0.4639 -0.2411 -0.1634 -0.0764 -0.0127 0.0138 0.1759 0.2720 0.3186 4.3215 4.3246 4.4328 4.4385 5.3302 5.3313 5.8924 5.9108 6.0825 6.1007 6.1870 6.1985 6.5318 6.5342 6.8719 6.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6803-1.0009 ( 8536 PWs) bands (ev): -38.3528 -38.3528 -36.2010 -36.2010 -36.0005 -36.0005 -19.5896 -19.5892 -19.2173 -19.2168 -19.2027 -19.2026 -17.4516 -17.4509 -17.2616 -17.2598 -17.0871 -17.0850 -17.0556 -17.0555 -16.8994 -16.8985 -16.8571 -16.8570 -11.8919 -11.8918 -11.7973 -11.7967 -0.9359 -0.9326 -0.8103 -0.7887 -0.5406 -0.5280 -0.2776 -0.2221 -0.0770 -0.0174 0.0366 0.1510 0.2701 0.3046 4.0377 4.0380 4.5537 4.5566 5.5207 5.5212 5.5388 5.5402 6.2205 6.2279 6.5701 6.5719 6.7258 6.7352 6.8325 6.8339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7980 0.7915 0.5095 0.4842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6803-0.4977 ( 8537 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5916 -19.5910 -19.2203 -19.2194 -19.2040 -19.2037 -17.4531 -17.4525 -17.2631 -17.2618 -17.0869 -17.0855 -17.0603 -17.0590 -16.9002 -16.8995 -16.8617 -16.8595 -11.8698 -11.8697 -11.7831 -11.7825 -0.9452 -0.9368 -0.7302 -0.6990 -0.5029 -0.4782 -0.3059 -0.2522 -0.1784 -0.1562 -0.0658 0.0249 0.1161 0.1593 3.8614 3.8636 4.8415 4.8458 4.9813 4.9827 5.7510 5.7592 6.3806 6.3853 6.7150 6.7249 6.8399 6.8455 7.0106 7.0147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6803 0.0055 ( 8536 PWs) bands (ev): -38.3524 -38.3524 -36.2007 -36.2007 -36.0002 -36.0002 -19.5926 -19.5918 -19.2212 -19.2200 -19.2053 -19.2049 -17.4539 -17.4531 -17.2638 -17.2627 -17.0863 -17.0852 -17.0633 -17.0612 -16.9003 -16.8997 -16.8643 -16.8611 -11.8601 -11.8600 -11.7748 -11.7740 -0.8277 -0.8247 -0.7192 -0.6476 -0.5472 -0.4482 -0.4181 -0.3559 -0.2685 -0.1534 -0.0859 -0.0514 0.0020 0.0520 4.1897 4.1916 4.2267 4.2329 4.9824 4.9883 6.2574 6.2922 6.3456 6.3712 6.4411 6.4438 7.0179 7.0224 7.1337 7.1384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.1247 0.2543 ( 8543 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5909 -19.2195 -19.2187 -19.2047 -19.2045 -17.4531 -17.4524 -17.2630 -17.2617 -17.0864 -17.0850 -17.0609 -17.0597 -16.9000 -16.8994 -16.8617 -16.8596 -11.8699 -11.8698 -11.7832 -11.7826 -0.9690 -0.9589 -0.7221 -0.6941 -0.4998 -0.4714 -0.2949 -0.2547 -0.1862 -0.1214 -0.0738 0.0311 0.1120 0.1486 3.8529 3.8544 4.8316 4.8373 4.9856 4.9887 5.7805 5.7861 6.3196 6.3261 6.7285 6.7305 6.8710 6.8827 7.0178 7.0215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.1247 0.7575 ( 8539 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0007 -36.0007 -19.5885 -19.5880 -19.2140 -19.2133 -19.2042 -19.2039 -17.4509 -17.4500 -17.2608 -17.2587 -17.0863 -17.0839 -17.0548 -17.0542 -16.8986 -16.8975 -16.8562 -16.8551 -11.9040 -11.9040 -11.8035 -11.8028 -0.9545 -0.9273 -0.8320 -0.8040 -0.5013 -0.4619 -0.2441 -0.1632 -0.0746 -0.0038 0.0278 0.1817 0.2731 0.3119 4.3158 4.3185 4.4456 4.4507 5.3326 5.3344 5.8665 5.8864 6.0601 6.0788 6.2510 6.2597 6.4871 6.4910 6.8632 6.8664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.1247 1.2607 ( 8555 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5856 -19.5852 -19.2096 -19.2089 -19.2025 -19.2023 -17.4486 -17.4478 -17.2580 -17.2562 -17.0856 -17.0836 -17.0487 -17.0486 -16.8969 -16.8959 -16.8506 -16.8505 -11.9424 -11.9423 -11.8190 -11.8184 -1.1541 -1.1378 -0.8864 -0.8653 -0.3196 -0.2403 -0.1327 0.0235 0.0704 0.1006 0.1976 0.3227 0.4169 0.4508 3.9196 3.9269 4.9847 4.9873 5.5623 5.5780 5.6293 5.6317 5.9789 5.9815 6.2199 6.2221 6.3175 6.3210 6.4424 6.4432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1567 0.0550 0.0013 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.1247-1.2552 ( 8537 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5856 -19.5851 -19.2095 -19.2089 -19.2025 -19.2023 -17.4486 -17.4478 -17.2580 -17.2562 -17.0856 -17.0836 -17.0487 -17.0486 -16.8968 -16.8959 -16.8506 -16.8505 -11.9424 -11.9423 -11.8189 -11.8184 -1.1577 -1.1403 -0.8830 -0.8590 -0.3223 -0.2342 -0.1427 0.0164 0.0730 0.1027 0.1987 0.3232 0.4201 0.4533 3.9127 3.9195 4.9761 4.9773 5.5780 5.5944 5.6277 5.6287 6.0017 6.0091 6.1874 6.1888 6.3460 6.3482 6.4425 6.4432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0550 0.0172 0.0015 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.1247-0.7520 ( 8536 PWs) bands (ev): -38.3529 -38.3529 -36.2012 -36.2012 -36.0007 -36.0007 -19.5885 -19.5880 -19.2140 -19.2133 -19.2042 -19.2039 -17.4509 -17.4500 -17.2608 -17.2587 -17.0863 -17.0839 -17.0548 -17.0542 -16.8986 -16.8975 -16.8562 -16.8551 -11.9040 -11.9040 -11.8035 -11.8028 -0.9588 -0.9282 -0.8322 -0.7976 -0.5044 -0.4595 -0.2486 -0.1654 -0.0748 -0.0048 0.0325 0.1826 0.2758 0.3144 4.3148 4.3177 4.4313 4.4355 5.3314 5.3331 5.8664 5.8854 6.0625 6.0821 6.2316 6.2428 6.5467 6.5500 6.8632 6.8659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.1247-0.2488 ( 8533 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5915 -19.5909 -19.2195 -19.2187 -19.2047 -19.2045 -17.4530 -17.4524 -17.2630 -17.2617 -17.0863 -17.0850 -17.0609 -17.0596 -16.9000 -16.8994 -16.8617 -16.8596 -11.8699 -11.8698 -11.7832 -11.7826 -0.9642 -0.9536 -0.7268 -0.6949 -0.5142 -0.4847 -0.2913 -0.2488 -0.1776 -0.1227 -0.0707 0.0332 0.1137 0.1514 3.8489 3.8505 4.8207 4.8265 4.9845 4.9880 5.7921 5.7959 6.3073 6.3142 6.7345 6.7387 6.9226 6.9273 7.0224 7.0267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0973 1.5261 ( 8550 PWs) bands (ev): -38.3525 -38.3525 -36.2008 -36.2008 -36.0003 -36.0003 -19.5913 -19.5913 -19.2200 -19.2200 -19.2036 -19.2036 -17.4528 -17.4528 -17.2624 -17.2624 -17.0860 -17.0860 -17.0599 -17.0599 -16.9001 -16.9001 -16.8602 -16.8602 -11.8696 -11.8696 -11.7831 -11.7831 -1.0702 -1.0702 -0.7505 -0.7505 -0.4813 -0.4813 -0.2037 -0.2037 -0.1547 -0.1547 0.0664 0.0664 0.2017 0.2017 3.6075 3.6075 4.8327 4.8327 5.4605 5.4605 5.4798 5.4798 6.3696 6.3696 6.7127 6.7128 6.8455 6.8456 6.9920 6.9921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.9876 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0973 2.0293 ( 8545 PWs) bands (ev): -38.3528 -38.3528 -36.2011 -36.2011 -36.0005 -36.0005 -19.5894 -19.5891 -19.2158 -19.2156 -19.2041 -19.2039 -17.4516 -17.4508 -17.2615 -17.2598 -17.0864 -17.0843 -17.0565 -17.0564 -16.8992 -16.8983 -16.8571 -16.8571 -11.8920 -11.8920 -11.7974 -11.7969 -0.9589 -0.9577 -0.8025 -0.7921 -0.5429 -0.5225 -0.2838 -0.2054 -0.0548 -0.0259 0.0520 0.1569 0.2664 0.2963 4.0258 4.0271 4.5553 4.5586 5.5303 5.5304 5.5746 5.5747 6.1382 6.1388 6.4504 6.4531 6.8177 6.8271 6.8434 6.8439 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6599 0.6591 0.0696 0.0692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0973 2.5324 ( 8549 PWs) bands (ev): -38.3533 -38.3533 -36.2016 -36.2016 -36.0010 -36.0010 -19.5855 -19.5852 -19.2082 -19.2081 -19.2036 -19.2034 -17.4486 -17.4478 -17.2579 -17.2562 -17.0854 -17.0833 -17.0489 -17.0489 -16.8967 -16.8959 -16.8506 -16.8506 -11.9424 -11.9424 -11.8190 -11.8185 -1.1524 -1.1347 -0.8963 -0.8711 -0.3275 -0.2346 -0.1447 0.0130 0.0858 0.1114 0.1992 0.3264 0.4213 0.4504 3.9070 3.9138 4.9867 4.9896 5.5828 5.6019 5.6379 5.6388 5.9761 5.9825 6.2134 6.2182 6.3125 6.3127 6.4476 6.4480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0393 0.0100 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0973 0.0165 ( 8572 PWs) bands (ev): -38.3535 -38.3535 -36.2018 -36.2018 -36.0013 -36.0013 -19.5835 -19.5835 -19.2070 -19.2070 -19.2006 -19.2006 -17.4468 -17.4468 -17.2553 -17.2553 -17.0840 -17.0840 -17.0450 -17.0450 -16.8952 -16.8952 -16.8472 -16.8472 -11.9692 -11.9692 -11.8276 -11.8276 -1.2804 -1.2804 -0.9517 -0.9517 -0.1100 -0.1100 0.0178 0.0178 0.2082 0.2082 0.4070 0.4070 0.5652 0.5652 3.5475 3.5475 5.2514 5.2514 5.6737 5.6737 5.7014 5.7014 5.9666 5.9666 6.2285 6.2285 6.2543 6.2543 6.2619 6.2620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5394 ev ! total energy = -296.73414034 Ry Harris-Foulkes estimate = -296.73414034 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -132.22206408 Ry hartree contribution = 74.70596436 Ry xc contribution = -59.67757601 Ry ewald contribution = -179.54007509 Ry smearing contrib. (-TS) = -0.00038952 Ry convergence has been achieved in 33 iterations Writing output data file Ca3SiBr2.save init_run : 80.02s CPU 90.72s WALL ( 1 calls) electrons : 6587.54s CPU 6649.47s WALL ( 1 calls) Called by init_run: wfcinit : 74.85s CPU 76.80s WALL ( 1 calls) potinit : 0.70s CPU 2.51s WALL ( 1 calls) Called by electrons: c_bands : 5149.86s CPU 5199.38s WALL ( 33 calls) sum_band : 1418.18s CPU 1428.48s WALL ( 33 calls) v_of_rho : 2.35s CPU 3.30s WALL ( 34 calls) v_h : 0.14s CPU 0.16s WALL ( 34 calls) v_xc : 2.20s CPU 2.81s WALL ( 34 calls) newd : 14.47s CPU 14.70s WALL ( 34 calls) mix_rho : 1.60s CPU 2.71s WALL ( 33 calls) Called by c_bands: init_us_2 : 3.89s CPU 5.40s WALL ( 7504 calls) cegterg : 5077.69s CPU 5126.26s WALL ( 3696 calls) Called by sum_band: sum_band:bec : 17.05s CPU 18.40s WALL ( 3696 calls) addusdens : 6.66s CPU 6.67s WALL ( 33 calls) Called by *egterg: h_psi : 4491.35s CPU 4542.09s WALL ( 18714 calls) s_psi : 78.21s CPU 78.48s WALL ( 18714 calls) g_psi : 1.64s CPU 1.64s WALL ( 14906 calls) cdiaghg : 344.54s CPU 341.81s WALL ( 18602 calls) cegterg:over : 91.39s CPU 87.90s WALL ( 14906 calls) cegterg:upda : 26.35s CPU 32.23s WALL ( 14906 calls) cegterg:last : 11.76s CPU 13.16s WALL ( 3698 calls) Called by h_psi: h_psi:vloc : 4330.69s CPU 4378.14s WALL ( 18714 calls) h_psi:vnl : 158.81s CPU 161.22s WALL ( 18714 calls) add_vuspsi : 58.65s CPU 64.89s WALL ( 18714 calls) General routines calbec : 136.17s CPU 131.44s WALL ( 22410 calls) fft : 4.32s CPU 5.66s WALL ( 1038 calls) ffts : 0.83s CPU 1.15s WALL ( 268 calls) fftw : 4318.52s CPU 4361.53s WALL ( 2506432 calls) interpolate : 2.19s CPU 2.54s WALL ( 268 calls) Parallel routines fft_scatter : 1874.12s CPU 1894.77s WALL ( 2507738 calls) PWSCF : 1h51m CPU 1h54m WALL This run was terminated on: 15:30: 4 20Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=