Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:34:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 67 19 2107 2107 321 Max 68 68 20 2109 2109 323 Sum 2417 2417 691 75897 75897 11607 bravais-lattice index = 14 lattice parameter (alat) = 10.6476 a.u. unit-cell volume = 785.0296 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.647620 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.551570 celldm(5)= 0.551570 celldm(6)= 0.551570 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.551570 0.834128 0.000000 ) a(3) = ( 0.551570 0.296526 0.779643 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.661254 -0.455968 ) b(2) = ( 0.000000 1.198856 -0.455968 ) b(3) = ( 0.000000 0.000000 1.282639 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) F 7.00 18.99840 F( 1.00) Ca 10.00 40.07800 Ca( 1.00) 2 Sym. Ops., with inversion, 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E 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 0.2137732), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4275463), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6413195), wk = 0.0046296 k( 5) = ( 0.0000000 0.1998094 -0.0759946), wk = 0.0092593 k( 6) = ( 0.0000000 0.1998094 0.1377786), wk = 0.0092593 k( 7) = ( 0.0000000 0.1998094 0.3515517), wk = 0.0092593 k( 8) = ( 0.0000000 0.1998094 -0.7173141), wk = 0.0092593 k( 9) = ( 0.0000000 0.1998094 -0.5035409), wk = 0.0092593 k( 10) = ( 0.0000000 0.1998094 -0.2897678), wk = 0.0092593 k( 11) = ( 0.0000000 0.3996188 -0.1519892), wk = 0.0092593 k( 12) = ( 0.0000000 0.3996188 0.0617840), wk = 0.0092593 k( 13) = ( 0.0000000 0.3996188 0.2755572), wk = 0.0092593 k( 14) = ( 0.0000000 0.3996188 -0.7933087), wk = 0.0092593 k( 15) = ( 0.0000000 0.3996188 -0.5795355), wk = 0.0092593 k( 16) = ( 0.0000000 0.3996188 -0.3657623), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5994282 0.2279838), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5994282 0.4417569), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5994282 0.6555301), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5994282 -0.4133357), wk = 0.0046296 k( 21) = ( 0.1666667 -0.1102089 -0.0759946), wk = 0.0092593 k( 22) = ( 0.1666667 -0.1102089 0.1377786), wk = 0.0092593 k( 23) = ( 0.1666667 -0.1102089 0.3515517), wk = 0.0092593 k( 24) = ( 0.1666667 -0.1102089 -0.7173141), wk = 0.0092593 k( 25) = ( 0.1666667 -0.1102089 -0.5035409), wk = 0.0092593 k( 26) = ( 0.1666667 -0.1102089 -0.2897678), wk = 0.0092593 k( 27) = ( 0.1666667 0.0896004 -0.1519892), wk = 0.0092593 k( 28) = ( 0.1666667 0.0896004 0.0617840), wk = 0.0092593 k( 29) = ( 0.1666667 0.0896004 0.2755572), wk = 0.0092593 k( 30) = ( 0.1666667 0.0896004 -0.7933087), wk = 0.0092593 k( 31) = ( 0.1666667 0.0896004 -0.5795355), wk = 0.0092593 k( 32) = ( 0.1666667 0.0896004 -0.3657623), wk = 0.0092593 k( 33) = ( 0.1666667 0.2894098 -0.2279838), wk = 0.0092593 k( 34) = ( 0.1666667 0.2894098 -0.0142106), wk = 0.0092593 k( 35) = ( 0.1666667 0.2894098 0.1995626), wk = 0.0092593 k( 36) = ( 0.1666667 0.2894098 -0.8693033), wk = 0.0092593 k( 37) = ( 0.1666667 0.2894098 -0.6555301), wk = 0.0092593 k( 38) = ( 0.1666667 0.2894098 -0.4417569), wk = 0.0092593 k( 39) = ( 0.1666667 -0.7096371 0.1519892), wk = 0.0092593 k( 40) = ( 0.1666667 -0.7096371 0.3657623), wk = 0.0092593 k( 41) = ( 0.1666667 -0.7096371 0.5795355), wk = 0.0092593 k( 42) = ( 0.1666667 -0.7096371 -0.4893303), wk = 0.0092593 k( 43) = ( 0.1666667 -0.7096371 -0.2755572), wk = 0.0092593 k( 44) = ( 0.1666667 -0.7096371 -0.0617840), wk = 0.0092593 k( 45) = ( 0.1666667 -0.5098277 0.0759946), wk = 0.0092593 k( 46) = ( 0.1666667 -0.5098277 0.2897678), wk = 0.0092593 k( 47) = ( 0.1666667 -0.5098277 0.5035409), wk = 0.0092593 k( 48) = ( 0.1666667 -0.5098277 -0.5653249), wk = 0.0092593 k( 49) = ( 0.1666667 -0.5098277 -0.3515517), wk = 0.0092593 k( 50) = ( 0.1666667 -0.5098277 -0.1377786), wk = 0.0092593 k( 51) = ( 0.1666667 -0.3100183 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.3100183 0.2137732), wk = 0.0092593 k( 53) = ( 0.1666667 -0.3100183 0.4275463), wk = 0.0092593 k( 54) = ( 0.1666667 -0.3100183 -0.6413195), wk = 0.0092593 k( 55) = ( 0.1666667 -0.3100183 -0.4275463), wk = 0.0092593 k( 56) = ( 0.1666667 -0.3100183 -0.2137732), wk = 0.0092593 k( 57) = ( 0.3333333 -0.2204179 -0.1519892), wk = 0.0092593 k( 58) = ( 0.3333333 -0.2204179 0.0617840), wk = 0.0092593 k( 59) = ( 0.3333333 -0.2204179 0.2755572), wk = 0.0092593 k( 60) = ( 0.3333333 -0.2204179 -0.7933087), wk = 0.0092593 k( 61) = ( 0.3333333 -0.2204179 -0.5795355), wk = 0.0092593 k( 62) = ( 0.3333333 -0.2204179 -0.3657623), wk = 0.0092593 k( 63) = ( 0.3333333 -0.0206085 -0.2279838), wk = 0.0092593 k( 64) = ( 0.3333333 -0.0206085 -0.0142106), wk = 0.0092593 k( 65) = ( 0.3333333 -0.0206085 0.1995626), wk = 0.0092593 k( 66) = ( 0.3333333 -0.0206085 -0.8693033), wk = 0.0092593 k( 67) = ( 0.3333333 -0.0206085 -0.6555301), wk = 0.0092593 k( 68) = ( 0.3333333 -0.0206085 -0.4417569), wk = 0.0092593 k( 69) = ( 0.3333333 0.1792009 -0.3039784), wk = 0.0092593 k( 70) = ( 0.3333333 0.1792009 -0.0902052), wk = 0.0092593 k( 71) = ( 0.3333333 0.1792009 0.1235680), wk = 0.0092593 k( 72) = ( 0.3333333 0.1792009 -0.9452979), wk = 0.0092593 k( 73) = ( 0.3333333 0.1792009 -0.7315247), wk = 0.0092593 k( 74) = ( 0.3333333 0.1792009 -0.5177515), wk = 0.0092593 k( 75) = ( 0.3333333 -0.8198460 0.0759946), wk = 0.0092593 k( 76) = ( 0.3333333 -0.8198460 0.2897678), wk = 0.0092593 k( 77) = ( 0.3333333 -0.8198460 0.5035409), wk = 0.0092593 k( 78) = ( 0.3333333 -0.8198460 -0.5653249), wk = 0.0092593 k( 79) = ( 0.3333333 -0.8198460 -0.3515517), wk = 0.0092593 k( 80) = ( 0.3333333 -0.8198460 -0.1377786), wk = 0.0092593 k( 81) = ( 0.3333333 -0.6200367 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.6200367 0.2137732), wk = 0.0092593 k( 83) = ( 0.3333333 -0.6200367 0.4275463), wk = 0.0092593 k( 84) = ( 0.3333333 -0.6200367 -0.6413195), wk = 0.0092593 k( 85) = ( 0.3333333 -0.6200367 -0.4275463), wk = 0.0092593 k( 86) = ( 0.3333333 -0.6200367 -0.2137732), wk = 0.0092593 k( 87) = ( 0.3333333 -0.4202273 -0.0759946), wk = 0.0092593 k( 88) = ( 0.3333333 -0.4202273 0.1377786), wk = 0.0092593 k( 89) = ( 0.3333333 -0.4202273 0.3515517), wk = 0.0092593 k( 90) = ( 0.3333333 -0.4202273 -0.7173141), wk = 0.0092593 k( 91) = ( 0.3333333 -0.4202273 -0.5035409), wk = 0.0092593 k( 92) = ( 0.3333333 -0.4202273 -0.2897678), wk = 0.0092593 k( 93) = ( -0.5000000 0.3306268 0.2279838), wk = 0.0046296 k( 94) = ( -0.5000000 0.3306268 0.4417569), wk = 0.0092593 k( 95) = ( -0.5000000 0.3306268 0.6555301), wk = 0.0092593 k( 96) = ( -0.5000000 0.3306268 -0.4133357), wk = 0.0046296 k( 97) = ( -0.5000000 0.5304362 0.1519892), wk = 0.0092593 k( 98) = ( -0.5000000 0.5304362 0.3657623), wk = 0.0092593 k( 99) = ( -0.5000000 0.5304362 0.5795355), wk = 0.0092593 k( 100) = ( -0.5000000 0.5304362 -0.4893303), wk = 0.0092593 k( 101) = ( -0.5000000 0.5304362 -0.2755572), wk = 0.0092593 k( 102) = ( -0.5000000 0.5304362 -0.0617840), wk = 0.0092593 k( 103) = ( -0.5000000 0.7302456 0.0759946), wk = 0.0092593 k( 104) = ( -0.5000000 0.7302456 0.2897678), wk = 0.0092593 k( 105) = ( -0.5000000 0.7302456 0.5035409), wk = 0.0092593 k( 106) = ( -0.5000000 0.7302456 -0.5653249), wk = 0.0092593 k( 107) = ( -0.5000000 0.7302456 -0.3515517), wk = 0.0092593 k( 108) = ( -0.5000000 0.7302456 -0.1377786), wk = 0.0092593 k( 109) = ( -0.5000000 -0.2688013 0.4559675), wk = 0.0046296 k( 110) = ( -0.5000000 -0.2688013 0.6697407), wk = 0.0092593 k( 111) = ( -0.5000000 -0.2688013 0.8835139), wk = 0.0092593 k( 112) = ( -0.5000000 -0.2688013 -0.1853520), 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: 75897 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 554, 80) NL pseudopotentials 0.64 Mb ( 277, 152) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2109) G-vector shells 0.01 Mb ( 1689) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.71 Mb ( 554, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.37 Mb ( 152, 2, 80) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 65.99373, renormalised to 66.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 12.6 secs per-process dynamical memory: 112.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.6 total cpu time spent up to now is 63.7 secs total energy = -535.03393283 Ry Harris-Foulkes estimate = -540.42339086 Ry estimated scf accuracy < 6.31168462 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-03, avg # of iterations = 4.9 total cpu time spent up to now is 118.2 secs total energy = -533.68441162 Ry Harris-Foulkes estimate = -551.79667034 Ry estimated scf accuracy < 62.10820326 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-03, avg # of iterations = 3.0 total cpu time spent up to now is 156.4 secs total energy = -539.38261103 Ry Harris-Foulkes estimate = -539.44319366 Ry estimated scf accuracy < 0.34289903 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-04, avg # of iterations = 7.9 total cpu time spent up to now is 197.8 secs total energy = -539.38885629 Ry Harris-Foulkes estimate = -539.41640883 Ry estimated scf accuracy < 0.18812261 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.85E-04, avg # of iterations = 1.7 total cpu time spent up to now is 226.8 secs total energy = -539.36839247 Ry Harris-Foulkes estimate = -539.39601776 Ry estimated scf accuracy < 0.09113654 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 6.1 total cpu time spent up to now is 265.8 secs total energy = -539.37724372 Ry Harris-Foulkes estimate = -539.37884133 Ry estimated scf accuracy < 0.00801577 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.21E-05, avg # of iterations = 6.4 total cpu time spent up to now is 305.0 secs total energy = -539.37795278 Ry Harris-Foulkes estimate = -539.38018963 Ry estimated scf accuracy < 0.02593266 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 1.0 total cpu time spent up to now is 332.4 secs total energy = -539.37899681 Ry Harris-Foulkes estimate = -539.37913131 Ry estimated scf accuracy < 0.00127253 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 4.8 total cpu time spent up to now is 367.1 secs total energy = -539.37901592 Ry Harris-Foulkes estimate = -539.37920714 Ry estimated scf accuracy < 0.00217322 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 394.5 secs total energy = -539.37909049 Ry Harris-Foulkes estimate = -539.37912227 Ry estimated scf accuracy < 0.00019412 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 1.4 total cpu time spent up to now is 422.8 secs total energy = -539.37910439 Ry Harris-Foulkes estimate = -539.37911245 Ry estimated scf accuracy < 0.00008198 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 1.4 total cpu time spent up to now is 451.1 secs total energy = -539.37910916 Ry Harris-Foulkes estimate = -539.37911072 Ry estimated scf accuracy < 0.00000501 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-09, avg # of iterations = 3.8 total cpu time spent up to now is 492.7 secs total energy = -539.37911047 Ry Harris-Foulkes estimate = -539.37911214 Ry estimated scf accuracy < 0.00001686 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-09, avg # of iterations = 1.0 total cpu time spent up to now is 520.3 secs total energy = -539.37911121 Ry Harris-Foulkes estimate = -539.37911135 Ry estimated scf accuracy < 0.00000053 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-10, avg # of iterations = 2.1 total cpu time spent up to now is 553.2 secs total energy = -539.37911121 Ry Harris-Foulkes estimate = -539.37911138 Ry estimated scf accuracy < 0.00000056 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-10, avg # of iterations = 2.0 total cpu time spent up to now is 582.5 secs total energy = -539.37911129 Ry Harris-Foulkes estimate = -539.37911130 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-11, avg # of iterations = 2.5 total cpu time spent up to now is 614.2 secs total energy = -539.37911129 Ry Harris-Foulkes estimate = -539.37911131 Ry estimated scf accuracy < 0.00000011 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-11, avg # of iterations = 1.0 total cpu time spent up to now is 641.9 secs total energy = -539.37911130 Ry Harris-Foulkes estimate = -539.37911130 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-11, avg # of iterations = 1.0 total cpu time spent up to now is 669.4 secs total energy = -539.37911130 Ry Harris-Foulkes estimate = -539.37911130 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-11, avg # of iterations = 1.0 total cpu time spent up to now is 697.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9505 PWs) bands (ev): -69.5258 -69.5258 -41.5315 -41.5315 -40.5508 -40.5508 -40.5426 -40.5426 -35.5514 -35.5514 -19.6744 -19.6744 -19.2835 -19.2835 -19.2571 -19.2571 -19.2441 -19.2441 -19.2189 -19.2189 -19.2189 -19.2189 -16.5879 -16.5879 -16.2333 -16.2333 -16.2297 -16.2297 -2.5079 -2.5079 -2.4666 -2.4666 -2.4642 -2.4642 -1.8382 -1.8382 -1.8302 -1.8302 -1.8037 -1.8037 -1.4600 -1.4600 -1.4569 -1.4569 -1.2024 -1.2024 -0.4343 -0.4343 0.0345 0.0345 0.1065 0.1065 0.1310 0.1310 0.2241 0.2241 0.2319 0.2319 0.2677 0.2677 0.2885 0.2885 0.3187 0.3187 3.3889 3.3889 3.4279 3.4279 3.4731 3.4731 5.5547 5.5547 5.5555 5.5555 8.7224 8.7224 10.0764 10.0811 10.0814 10.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.9573 0.9573 0.4464 0.4464 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 0.2138 ( 9491 PWs) bands (ev): -69.5253 -69.5253 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5513 -35.5513 -19.6916 -19.6916 -19.3184 -19.3184 -19.2958 -19.2958 -19.2421 -19.2421 -19.1813 -19.1813 -19.1591 -19.1591 -16.5924 -16.5924 -16.2376 -16.2376 -16.2331 -16.2331 -2.4615 -2.4615 -2.4262 -2.4262 -2.4221 -2.4221 -1.8452 -1.8452 -1.8077 -1.8077 -1.7604 -1.7604 -1.5147 -1.5147 -1.4254 -1.4254 -1.2084 -1.2084 -0.4137 -0.4137 -0.0549 -0.0549 -0.0010 -0.0010 0.0810 0.0810 0.1345 0.1345 0.1847 0.1847 0.2427 0.2427 0.3346 0.3346 0.3739 0.3739 3.4154 3.4154 3.4454 3.4454 3.4966 3.4966 5.5783 5.5783 5.5944 5.5944 9.0674 9.0674 10.0456 10.0458 10.0602 10.0605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9825 0.9825 0.8609 0.8609 0.1256 0.1256 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 0.4275 ( 9481 PWs) bands (ev): -69.5249 -69.5249 -41.5314 -41.5314 -40.5507 -40.5507 -40.5424 -40.5424 -35.5511 -35.5511 -19.7201 -19.7201 -19.3675 -19.3675 -19.3348 -19.3348 -19.2115 -19.2115 -19.1385 -19.1385 -19.0981 -19.0981 -16.6016 -16.6016 -16.2489 -16.2489 -16.2373 -16.2373 -2.3778 -2.3778 -2.3602 -2.3602 -2.3153 -2.3153 -1.8287 -1.8287 -1.7059 -1.7059 -1.6726 -1.6726 -1.5650 -1.5650 -1.3951 -1.3951 -1.2498 -1.2498 -0.5172 -0.5172 -0.3297 -0.3297 -0.2487 -0.2487 0.0059 0.0059 0.0603 0.0603 0.2038 0.2038 0.2986 0.2986 0.3416 0.3416 0.4299 0.4299 3.4448 3.4448 3.4815 3.4815 3.5528 3.5528 5.6217 5.6217 5.6741 5.6741 9.8622 9.8622 9.9662 9.9662 10.0347 10.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8662 0.8662 0.3024 0.3024 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6413 ( 9484 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.7323 -19.7323 -19.3867 -19.3867 -19.3485 -19.3485 -19.2008 -19.2008 -19.1204 -19.1204 -19.0727 -19.0727 -16.6064 -16.6064 -16.2548 -16.2548 -16.2391 -16.2391 -2.3461 -2.3461 -2.3301 -2.3301 -2.2449 -2.2449 -1.7781 -1.7781 -1.7737 -1.7737 -1.5503 -1.5503 -1.4719 -1.4719 -1.3733 -1.3733 -1.3134 -1.3134 -0.7327 -0.7327 -0.4958 -0.4958 -0.2946 -0.2946 -0.0147 -0.0147 0.0556 0.0556 0.2049 0.2049 0.3140 0.3140 0.3577 0.3577 0.4522 0.4522 3.4511 3.4511 3.5005 3.5005 3.5818 3.5818 5.6432 5.6432 5.7144 5.7144 9.9201 9.9201 9.9360 9.9360 10.0193 10.0193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8019 0.8019 0.0974 0.0974 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1998-0.0760 ( 9491 PWs) bands (ev): -69.5253 -69.5253 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5513 -35.5513 -19.6916 -19.6916 -19.3184 -19.3184 -19.2958 -19.2958 -19.2421 -19.2421 -19.1813 -19.1813 -19.1591 -19.1591 -16.5924 -16.5924 -16.2376 -16.2376 -16.2331 -16.2331 -2.4615 -2.4615 -2.4262 -2.4262 -2.4221 -2.4221 -1.8452 -1.8452 -1.8078 -1.8078 -1.7604 -1.7604 -1.5147 -1.5147 -1.4254 -1.4254 -1.2084 -1.2084 -0.4137 -0.4137 -0.0549 -0.0549 -0.0010 -0.0010 0.0810 0.0810 0.1345 0.1345 0.1847 0.1847 0.2427 0.2427 0.3346 0.3346 0.3739 0.3739 3.4154 3.4154 3.4454 3.4454 3.4966 3.4966 5.5783 5.5783 5.5944 5.5944 9.0674 9.0674 10.0457 10.0458 10.0602 10.0604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9825 0.9825 0.8609 0.8609 0.1256 0.1256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1998 0.1378 ( 9483 PWs) bands (ev): -69.5250 -69.5250 -41.5314 -41.5314 -40.5508 -40.5508 -40.5423 -40.5423 -35.5513 -35.5513 -19.6884 -19.6884 -19.3134 -19.3134 -19.2781 -19.2781 -19.2598 -19.2598 -19.2117 -19.2117 -19.1381 -19.1381 -16.5922 -16.5922 -16.2399 -16.2399 -16.2301 -16.2301 -2.4975 -2.4975 -2.4687 -2.4687 -2.3312 -2.3312 -1.8803 -1.8803 -1.7696 -1.7696 -1.7413 -1.7413 -1.5384 -1.5384 -1.3746 -1.3746 -1.1954 -1.1954 -0.4104 -0.4104 -0.0744 -0.0744 -0.0341 -0.0341 0.0546 0.0546 0.1056 0.1056 0.1884 0.1884 0.2352 0.2352 0.3264 0.3264 0.3815 0.3815 3.4143 3.4143 3.4551 3.4551 3.5051 3.5051 5.5505 5.5505 5.6251 5.6251 9.1603 9.1603 10.0327 10.0327 10.0412 10.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9838 0.9838 0.7523 0.7523 0.0711 0.0711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1998 0.3516 ( 9474 PWs) bands (ev): -69.5247 -69.5247 -41.5314 -41.5314 -40.5507 -40.5507 -40.5423 -40.5423 -35.5512 -35.5512 -19.6933 -19.6933 -19.3460 -19.3460 -19.2973 -19.2973 -19.2665 -19.2665 -19.1805 -19.1805 -19.0994 -19.0994 -16.5958 -16.5958 -16.2435 -16.2435 -16.2326 -16.2326 -2.4784 -2.4784 -2.4383 -2.4383 -2.2773 -2.2773 -1.8569 -1.8569 -1.7203 -1.7203 -1.6850 -1.6850 -1.5091 -1.5091 -1.3111 -1.3111 -1.1661 -1.1661 -0.5228 -0.5228 -0.2572 -0.2572 -0.0995 -0.0995 -0.0676 -0.0676 0.0033 0.0033 0.1293 0.1293 0.2728 0.2728 0.3724 0.3724 0.4198 0.4198 3.4351 3.4351 3.4799 3.4799 3.5407 3.5407 5.5814 5.5814 5.6644 5.6644 9.7942 9.7942 9.9829 9.9829 9.9966 9.9966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9293 0.9293 0.3289 0.3289 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1998-0.7173 ( 9498 PWs) bands (ev): -69.5258 -69.5258 -41.5315 -41.5315 -40.5508 -40.5508 -40.5426 -40.5426 -35.5511 -35.5511 -19.6991 -19.6991 -19.3833 -19.3833 -19.3382 -19.3382 -19.2197 -19.2197 -19.1383 -19.1383 -19.0971 -19.0971 -16.5999 -16.5999 -16.2482 -16.2482 -16.2346 -16.2346 -2.4119 -2.4119 -2.3881 -2.3881 -2.3225 -2.3225 -1.7774 -1.7774 -1.6433 -1.6433 -1.5496 -1.5496 -1.4548 -1.4548 -1.3704 -1.3704 -1.3004 -1.3004 -0.6048 -0.6048 -0.3544 -0.3544 -0.2693 -0.2693 -0.1012 -0.1012 -0.0096 -0.0096 0.0995 0.0995 0.3299 0.3299 0.3766 0.3766 0.4315 0.4315 3.4546 3.4546 3.5013 3.5013 3.5600 3.5600 5.6314 5.6314 5.6688 5.6688 9.9332 9.9332 9.9537 9.9537 10.0040 10.0040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7580 0.7580 0.0923 0.0923 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1998-0.5035 ( 9467 PWs) bands (ev): -69.5245 -69.5245 -41.5313 -41.5313 -40.5506 -40.5506 -40.5423 -40.5423 -35.5511 -35.5511 -19.7050 -19.7050 -19.3714 -19.3714 -19.3517 -19.3517 -19.1849 -19.1849 -19.1653 -19.1653 -19.0964 -19.0964 -16.6003 -16.6003 -16.2499 -16.2499 -16.2334 -16.2334 -2.4580 -2.4580 -2.3225 -2.3225 -2.3127 -2.3127 -1.7707 -1.7707 -1.6880 -1.6880 -1.5644 -1.5644 -1.5417 -1.5417 -1.3913 -1.3913 -1.2835 -1.2835 -0.5114 -0.5114 -0.3740 -0.3740 -0.2539 -0.2539 -0.0672 -0.0672 0.0124 0.0124 0.1242 0.1242 0.3235 0.3235 0.3734 0.3734 0.4191 0.4191 3.4649 3.4649 3.4955 3.4955 3.5522 3.5522 5.5996 5.5996 5.6983 5.6983 9.9248 9.9248 9.9591 9.9591 10.0069 10.0069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5951 0.5951 0.1347 0.1347 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1998-0.2898 ( 9479 PWs) bands (ev): -69.5249 -69.5249 -41.5314 -41.5314 -40.5507 -40.5507 -40.5424 -40.5424 -35.5512 -35.5512 -19.7023 -19.7023 -19.3489 -19.3489 -19.3052 -19.3052 -19.2406 -19.2406 -19.1712 -19.1712 -19.1127 -19.1127 -16.5965 -16.5965 -16.2443 -16.2443 -16.2330 -16.2330 -2.4873 -2.4873 -2.3659 -2.3659 -2.3280 -2.3280 -1.8567 -1.8567 -1.7779 -1.7779 -1.6541 -1.6541 -1.6064 -1.6064 -1.3289 -1.3289 -1.2410 -1.2410 -0.4089 -0.4089 -0.2523 -0.2523 -0.0871 -0.0871 0.0146 0.0146 0.0556 0.0556 0.1529 0.1529 0.2654 0.2654 0.3779 0.3779 0.4012 0.4012 3.4430 3.4430 3.4642 3.4642 3.5210 3.5210 5.5703 5.5703 5.6633 5.6633 9.5873 9.5873 10.0098 10.0098 10.0342 10.0342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8807 0.8807 0.6077 0.6077 0.0234 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3996-0.1520 ( 9481 PWs) bands (ev): -69.5249 -69.5249 -41.5314 -41.5314 -40.5507 -40.5507 -40.5424 -40.5424 -35.5511 -35.5511 -19.7201 -19.7201 -19.3675 -19.3675 -19.3348 -19.3348 -19.2115 -19.2115 -19.1385 -19.1385 -19.0981 -19.0981 -16.6016 -16.6016 -16.2489 -16.2489 -16.2373 -16.2373 -2.3778 -2.3778 -2.3602 -2.3602 -2.3153 -2.3153 -1.8287 -1.8287 -1.7059 -1.7059 -1.6726 -1.6726 -1.5650 -1.5650 -1.3951 -1.3951 -1.2498 -1.2498 -0.5172 -0.5172 -0.3297 -0.3297 -0.2487 -0.2487 0.0059 0.0059 0.0603 0.0603 0.2038 0.2038 0.2986 0.2986 0.3416 0.3416 0.4299 0.4299 3.4448 3.4448 3.4815 3.4815 3.5528 3.5528 5.6217 5.6217 5.6741 5.6741 9.8623 9.8623 9.9662 9.9662 10.0347 10.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8662 0.8662 0.3024 0.3024 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3996 0.0618 ( 9474 PWs) bands (ev): -69.5247 -69.5247 -41.5313 -41.5313 -40.5507 -40.5507 -40.5423 -40.5423 -35.5512 -35.5512 -19.6941 -19.6941 -19.3575 -19.3575 -19.3165 -19.3165 -19.2141 -19.2141 -19.1640 -19.1640 -19.1371 -19.1371 -16.5958 -16.5958 -16.2447 -16.2447 -16.2312 -16.2312 -2.4591 -2.4591 -2.4328 -2.4328 -2.3043 -2.3043 -1.8504 -1.8504 -1.7753 -1.7753 -1.6001 -1.6001 -1.4760 -1.4760 -1.3601 -1.3601 -1.2451 -1.2451 -0.3537 -0.3537 -0.2801 -0.2801 -0.2549 -0.2549 -0.0464 -0.0464 0.0866 0.0866 0.1818 0.1818 0.2343 0.2343 0.3434 0.3434 0.3991 0.3991 3.4347 3.4347 3.4846 3.4846 3.5432 3.5432 5.5821 5.5821 5.6469 5.6469 9.7935 9.7935 10.0019 10.0019 10.0378 10.0379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9311 0.9311 0.2572 0.2572 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3996 0.2756 ( 9482 PWs) bands (ev): -69.5252 -69.5252 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6446 -19.6446 -19.3285 -19.3285 -19.3067 -19.3067 -19.2756 -19.2756 -19.2032 -19.2032 -19.1413 -19.1413 -16.5885 -16.5885 -16.2369 -16.2369 -16.2262 -16.2262 -2.5370 -2.5370 -2.4836 -2.4836 -2.3729 -2.3729 -1.9226 -1.9226 -1.6329 -1.6329 -1.5254 -1.5254 -1.3856 -1.3856 -1.2272 -1.2272 -1.1604 -1.1604 -0.4649 -0.4649 -0.2923 -0.2923 -0.2554 -0.2554 -0.1155 -0.1155 0.0234 0.0234 0.1951 0.1951 0.2225 0.2225 0.3309 0.3309 0.3836 0.3836 3.4115 3.4115 3.5011 3.5011 3.5484 3.5484 5.5392 5.5392 5.6346 5.6346 9.8767 9.8767 9.9704 9.9704 10.0699 10.0699 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9868 0.9868 0.0934 0.0934 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3996-0.7933 ( 9485 PWs) bands (ev): -69.5253 -69.5253 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6157 -19.6157 -19.3753 -19.3753 -19.3095 -19.3095 -19.2758 -19.2758 -19.1783 -19.1783 -19.1494 -19.1494 -16.5871 -16.5871 -16.2357 -16.2357 -16.2247 -16.2247 -2.5529 -2.5529 -2.4669 -2.4669 -2.4183 -2.4183 -1.8724 -1.8724 -1.5123 -1.5123 -1.4724 -1.4724 -1.3732 -1.3732 -1.2384 -1.2384 -1.1971 -1.1971 -0.4928 -0.4928 -0.3164 -0.3164 -0.2249 -0.2249 -0.1808 -0.1808 -0.0792 -0.0792 0.1361 0.1361 0.2683 0.2683 0.3182 0.3182 0.3946 0.3946 3.4282 3.4282 3.5053 3.5053 3.5547 3.5547 5.5705 5.5705 5.6096 5.6096 9.8977 9.8977 9.9516 9.9516 10.0404 10.0404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9563 0.9563 0.0703 0.0703 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3996-0.5795 ( 9478 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5506 -40.5506 -40.5425 -40.5425 -35.5511 -35.5511 -19.6580 -19.6580 -19.3597 -19.3597 -19.3420 -19.3420 -19.2453 -19.2453 -19.1765 -19.1765 -19.1100 -19.1100 -16.5930 -16.5930 -16.2426 -16.2426 -16.2278 -16.2278 -2.5399 -2.5399 -2.3778 -2.3778 -2.3577 -2.3577 -1.7124 -1.7124 -1.6848 -1.6848 -1.5590 -1.5590 -1.4388 -1.4388 -1.2871 -1.2871 -1.2114 -1.2114 -0.4326 -0.4326 -0.3467 -0.3467 -0.2589 -0.2589 -0.1614 -0.1614 -0.1410 -0.1410 0.1322 0.1322 0.2892 0.2892 0.3496 0.3496 0.4248 0.4248 3.4662 3.4662 3.4942 3.4942 3.5537 3.5537 5.5871 5.5871 5.6535 5.6535 9.9278 9.9278 9.9570 9.9570 9.9872 9.9872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5724 0.5724 0.1464 0.1464 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3996-0.3658 ( 9467 PWs) bands (ev): -69.5245 -69.5245 -41.5313 -41.5313 -40.5506 -40.5506 -40.5423 -40.5423 -35.5511 -35.5511 -19.7074 -19.7074 -19.3739 -19.3739 -19.3138 -19.3138 -19.2494 -19.2494 -19.1471 -19.1471 -19.0830 -19.0830 -16.6002 -16.6002 -16.2480 -16.2480 -16.2354 -16.2354 -2.4695 -2.4695 -2.3333 -2.3333 -2.2713 -2.2713 -1.8346 -1.8346 -1.6855 -1.6855 -1.6105 -1.6105 -1.5101 -1.5101 -1.3102 -1.3102 -1.2584 -1.2584 -0.6049 -0.6049 -0.3541 -0.3541 -0.2214 -0.2214 -0.0699 -0.0699 -0.0383 -0.0383 0.1479 0.1479 0.3312 0.3312 0.3649 0.3649 0.4433 0.4433 3.4535 3.4535 3.4980 3.4980 3.5562 3.5562 5.6021 5.6021 5.7012 5.7012 9.9288 9.9288 9.9653 9.9653 10.0073 10.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7728 0.7728 0.1145 0.1145 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5994 0.2280 ( 9484 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.7323 -19.7323 -19.3867 -19.3867 -19.3485 -19.3485 -19.2008 -19.2008 -19.1204 -19.1204 -19.0727 -19.0727 -16.6064 -16.6064 -16.2548 -16.2548 -16.2391 -16.2391 -2.3462 -2.3462 -2.3301 -2.3301 -2.2449 -2.2449 -1.7781 -1.7781 -1.7737 -1.7737 -1.5503 -1.5503 -1.4719 -1.4719 -1.3733 -1.3733 -1.3134 -1.3134 -0.7327 -0.7327 -0.4958 -0.4958 -0.2946 -0.2946 -0.0147 -0.0147 0.0556 0.0556 0.2049 0.2049 0.3140 0.3140 0.3577 0.3577 0.4522 0.4522 3.4511 3.4511 3.5005 3.5005 3.5819 3.5819 5.6432 5.6432 5.7144 5.7144 9.9201 9.9201 9.9360 9.9360 10.0193 10.0193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8019 0.8019 0.0974 0.0974 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5994 0.4418 ( 9498 PWs) bands (ev): -69.5258 -69.5258 -41.5315 -41.5315 -40.5508 -40.5508 -40.5426 -40.5426 -35.5511 -35.5511 -19.7025 -19.7025 -19.3743 -19.3743 -19.3425 -19.3425 -19.1993 -19.1993 -19.1615 -19.1615 -19.0959 -19.0959 -16.5997 -16.5997 -16.2473 -16.2473 -16.2354 -16.2354 -2.4117 -2.4117 -2.3649 -2.3649 -2.3281 -2.3281 -1.7975 -1.7975 -1.6769 -1.6769 -1.5901 -1.5901 -1.4725 -1.4725 -1.2990 -1.2990 -1.2563 -1.2563 -0.5616 -0.5616 -0.4687 -0.4687 -0.2764 -0.2764 -0.0842 -0.0842 0.0054 0.0054 0.1692 0.1692 0.3107 0.3107 0.3495 0.3495 0.4341 0.4341 3.4568 3.4568 3.4895 3.4895 3.5707 3.5707 5.6175 5.6175 5.6731 5.6731 9.9130 9.9130 9.9667 9.9667 10.0039 10.0039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7277 0.7277 0.1947 0.1947 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5994 0.6555 ( 9485 PWs) bands (ev): -69.5253 -69.5253 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6226 -19.6226 -19.3497 -19.3497 -19.3182 -19.3182 -19.2766 -19.2766 -19.1828 -19.1828 -19.1543 -19.1543 -16.5870 -16.5870 -16.2346 -16.2346 -16.2257 -16.2257 -2.5461 -2.5461 -2.4521 -2.4521 -2.4296 -2.4296 -1.8727 -1.8727 -1.6244 -1.6244 -1.3914 -1.3914 -1.3832 -1.3832 -1.2173 -1.2173 -1.1674 -1.1674 -0.4747 -0.4747 -0.4150 -0.4150 -0.2361 -0.2361 -0.1409 -0.1409 -0.0384 -0.0384 0.1712 0.1712 0.2253 0.2253 0.3222 0.3222 0.3909 0.3909 3.4276 3.4276 3.4938 3.4938 3.5651 3.5651 5.5643 5.5643 5.6093 5.6093 9.8813 9.8813 9.9619 9.9619 10.0415 10.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9581 0.9581 0.1498 0.1498 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5994-0.4133 ( 9478 PWs) bands (ev): -69.5252 -69.5252 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.5541 -19.5541 -19.3718 -19.3718 -19.3287 -19.3287 -19.2793 -19.2793 -19.2056 -19.2056 -19.1785 -19.1785 -16.5808 -16.5808 -16.2301 -16.2301 -16.2191 -16.2191 -2.6096 -2.6096 -2.5026 -2.5026 -2.4662 -2.4662 -1.9395 -1.9395 -1.4002 -1.4002 -1.3802 -1.3802 -1.3031 -1.3031 -1.2063 -1.2063 -1.1873 -1.1873 -0.5474 -0.5474 -0.4042 -0.4042 -0.1936 -0.1936 -0.1416 -0.1416 0.0285 0.0285 0.1608 0.1608 0.2092 0.2092 0.2601 0.2601 0.3653 0.3653 3.3998 3.3998 3.5018 3.5018 3.5661 3.5661 5.5272 5.5272 5.5896 5.5896 9.8601 9.8601 9.9519 9.9519 10.0689 10.0689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9943 0.0893 0.0893 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1102-0.0760 ( 9491 PWs) bands (ev): -69.5253 -69.5253 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5513 -35.5513 -19.6916 -19.6916 -19.3184 -19.3184 -19.2958 -19.2958 -19.2421 -19.2421 -19.1813 -19.1813 -19.1591 -19.1591 -16.5924 -16.5924 -16.2376 -16.2376 -16.2331 -16.2331 -2.4615 -2.4615 -2.4262 -2.4262 -2.4221 -2.4221 -1.8452 -1.8452 -1.8077 -1.8077 -1.7604 -1.7604 -1.5147 -1.5147 -1.4254 -1.4254 -1.2084 -1.2084 -0.4137 -0.4137 -0.0549 -0.0549 -0.0010 -0.0010 0.0810 0.0810 0.1345 0.1345 0.1847 0.1847 0.2427 0.2427 0.3346 0.3346 0.3739 0.3739 3.4154 3.4154 3.4454 3.4454 3.4966 3.4966 5.5783 5.5783 5.5944 5.5944 9.0673 9.0674 10.0454 10.0458 10.0601 10.0603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9825 0.9825 0.8609 0.8609 0.1256 0.1256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1102 0.1378 ( 9483 PWs) bands (ev): -69.5250 -69.5250 -41.5314 -41.5314 -40.5508 -40.5508 -40.5423 -40.5423 -35.5513 -35.5513 -19.6884 -19.6884 -19.3134 -19.3134 -19.2781 -19.2781 -19.2598 -19.2598 -19.2116 -19.2116 -19.1381 -19.1381 -16.5922 -16.5922 -16.2399 -16.2399 -16.2301 -16.2301 -2.4975 -2.4975 -2.4687 -2.4687 -2.3312 -2.3312 -1.8803 -1.8803 -1.7696 -1.7696 -1.7413 -1.7413 -1.5384 -1.5384 -1.3746 -1.3746 -1.1954 -1.1954 -0.4104 -0.4104 -0.0744 -0.0744 -0.0341 -0.0341 0.0546 0.0546 0.1056 0.1056 0.1884 0.1884 0.2352 0.2352 0.3264 0.3264 0.3815 0.3815 3.4143 3.4143 3.4551 3.4551 3.5051 3.5051 5.5505 5.5505 5.6251 5.6251 9.1603 9.1603 10.0327 10.0327 10.0412 10.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9838 0.9838 0.7523 0.7523 0.0711 0.0711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1102 0.3516 ( 9474 PWs) bands (ev): -69.5247 -69.5247 -41.5313 -41.5313 -40.5507 -40.5507 -40.5423 -40.5423 -35.5512 -35.5512 -19.6941 -19.6941 -19.3575 -19.3575 -19.3165 -19.3165 -19.2141 -19.2141 -19.1640 -19.1640 -19.1371 -19.1371 -16.5958 -16.5958 -16.2447 -16.2447 -16.2312 -16.2312 -2.4591 -2.4591 -2.4328 -2.4328 -2.3043 -2.3043 -1.8504 -1.8504 -1.7753 -1.7753 -1.6001 -1.6001 -1.4760 -1.4760 -1.3601 -1.3601 -1.2451 -1.2451 -0.3537 -0.3537 -0.2801 -0.2801 -0.2549 -0.2549 -0.0464 -0.0464 0.0866 0.0866 0.1818 0.1818 0.2343 0.2343 0.3434 0.3434 0.3991 0.3991 3.4347 3.4347 3.4846 3.4846 3.5432 3.5432 5.5821 5.5821 5.6469 5.6469 9.7935 9.7935 10.0019 10.0019 10.0378 10.0378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9311 0.9311 0.2571 0.2571 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1102-0.7173 ( 9498 PWs) bands (ev): -69.5258 -69.5258 -41.5315 -41.5315 -40.5508 -40.5508 -40.5426 -40.5426 -35.5511 -35.5511 -19.7025 -19.7025 -19.3743 -19.3743 -19.3425 -19.3425 -19.1993 -19.1993 -19.1615 -19.1615 -19.0959 -19.0959 -16.5997 -16.5997 -16.2473 -16.2473 -16.2354 -16.2354 -2.4117 -2.4117 -2.3649 -2.3649 -2.3281 -2.3281 -1.7975 -1.7975 -1.6769 -1.6769 -1.5901 -1.5901 -1.4725 -1.4725 -1.2990 -1.2990 -1.2563 -1.2563 -0.5616 -0.5616 -0.4688 -0.4688 -0.2764 -0.2764 -0.0842 -0.0842 0.0054 0.0054 0.1692 0.1692 0.3107 0.3107 0.3495 0.3495 0.4341 0.4341 3.4568 3.4568 3.4895 3.4895 3.5707 3.5707 5.6175 5.6175 5.6731 5.6731 9.9130 9.9130 9.9667 9.9667 10.0039 10.0039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7277 0.7277 0.1946 0.1946 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1102-0.5035 ( 9467 PWs) bands (ev): -69.5245 -69.5245 -41.5313 -41.5313 -40.5506 -40.5506 -40.5423 -40.5423 -35.5511 -35.5511 -19.7074 -19.7074 -19.3739 -19.3739 -19.3138 -19.3138 -19.2494 -19.2494 -19.1471 -19.1471 -19.0830 -19.0830 -16.6002 -16.6002 -16.2480 -16.2480 -16.2354 -16.2354 -2.4695 -2.4695 -2.3333 -2.3333 -2.2713 -2.2713 -1.8346 -1.8346 -1.6855 -1.6855 -1.6105 -1.6105 -1.5101 -1.5101 -1.3102 -1.3102 -1.2584 -1.2584 -0.6049 -0.6049 -0.3541 -0.3541 -0.2214 -0.2214 -0.0699 -0.0699 -0.0383 -0.0383 0.1479 0.1479 0.3312 0.3312 0.3649 0.3649 0.4433 0.4433 3.4535 3.4535 3.4980 3.4980 3.5562 3.5562 5.6021 5.6021 5.7012 5.7012 9.9288 9.9288 9.9653 9.9653 10.0073 10.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7727 0.7727 0.1145 0.1145 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1102-0.2898 ( 9479 PWs) bands (ev): -69.5249 -69.5249 -41.5314 -41.5314 -40.5507 -40.5507 -40.5424 -40.5424 -35.5512 -35.5512 -19.7023 -19.7023 -19.3489 -19.3489 -19.3052 -19.3052 -19.2406 -19.2406 -19.1712 -19.1712 -19.1127 -19.1127 -16.5965 -16.5965 -16.2443 -16.2443 -16.2330 -16.2330 -2.4873 -2.4873 -2.3659 -2.3659 -2.3280 -2.3280 -1.8567 -1.8567 -1.7779 -1.7779 -1.6541 -1.6541 -1.6064 -1.6064 -1.3289 -1.3289 -1.2410 -1.2410 -0.4089 -0.4089 -0.2523 -0.2523 -0.0871 -0.0871 0.0146 0.0146 0.0556 0.0556 0.1529 0.1529 0.2654 0.2654 0.3779 0.3779 0.4012 0.4012 3.4430 3.4430 3.4642 3.4642 3.5210 3.5210 5.5703 5.5703 5.6633 5.6633 9.5873 9.5873 10.0098 10.0098 10.0342 10.0342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8807 0.8807 0.6077 0.6077 0.0234 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0896-0.1520 ( 9483 PWs) bands (ev): -69.5250 -69.5250 -41.5314 -41.5314 -40.5508 -40.5508 -40.5423 -40.5423 -35.5513 -35.5513 -19.6884 -19.6884 -19.3134 -19.3134 -19.2781 -19.2781 -19.2598 -19.2598 -19.2117 -19.2117 -19.1381 -19.1381 -16.5922 -16.5922 -16.2399 -16.2399 -16.2301 -16.2301 -2.4975 -2.4975 -2.4687 -2.4687 -2.3312 -2.3312 -1.8803 -1.8803 -1.7696 -1.7696 -1.7413 -1.7413 -1.5384 -1.5384 -1.3746 -1.3746 -1.1954 -1.1954 -0.4104 -0.4104 -0.0744 -0.0744 -0.0341 -0.0341 0.0546 0.0546 0.1056 0.1056 0.1884 0.1884 0.2352 0.2352 0.3264 0.3264 0.3815 0.3815 3.4143 3.4143 3.4551 3.4551 3.5051 3.5051 5.5505 5.5505 5.6251 5.6251 9.1603 9.1603 10.0327 10.0327 10.0412 10.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9838 0.9838 0.7523 0.7523 0.0711 0.0711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0896 0.0618 ( 9457 PWs) bands (ev): -69.5239 -69.5239 -41.5312 -41.5312 -40.5506 -40.5506 -40.5421 -40.5421 -35.5513 -35.5513 -19.6946 -19.6946 -19.3148 -19.3148 -19.2988 -19.2988 -19.2227 -19.2227 -19.1809 -19.1809 -19.1756 -19.1756 -16.5928 -16.5928 -16.2361 -16.2361 -16.2354 -16.2354 -2.4334 -2.4334 -2.4331 -2.4331 -2.4270 -2.4270 -1.8021 -1.8021 -1.7769 -1.7769 -1.7582 -1.7582 -1.4931 -1.4931 -1.4917 -1.4917 -1.1992 -1.1992 -0.4663 -0.4663 0.0045 0.0045 0.0219 0.0219 0.0320 0.0320 0.1567 0.1567 0.1814 0.1814 0.1887 0.1887 0.3278 0.3278 0.3448 0.3448 3.4172 3.4172 3.4598 3.4598 3.5043 3.5043 5.5950 5.5950 5.5955 5.5955 9.0235 9.0235 10.0432 10.0432 10.0567 10.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9800 0.9800 0.6812 0.6812 0.0752 0.0752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0896 0.2756 ( 9479 PWs) bands (ev): -69.5248 -69.5248 -41.5314 -41.5314 -40.5507 -40.5507 -40.5424 -40.5424 -35.5512 -35.5512 -19.7057 -19.7057 -19.3519 -19.3519 -19.2870 -19.2870 -19.2531 -19.2531 -19.1574 -19.1574 -19.1246 -19.1246 -16.5972 -16.5972 -16.2456 -16.2456 -16.2329 -16.2329 -2.4914 -2.4914 -2.3471 -2.3471 -2.3102 -2.3102 -1.8141 -1.8141 -1.7510 -1.7510 -1.6612 -1.6612 -1.5585 -1.5585 -1.4478 -1.4478 -1.1756 -1.1756 -0.4426 -0.4426 -0.2846 -0.2846 -0.0272 -0.0272 -0.0054 -0.0054 0.0546 0.0546 0.1484 0.1484 0.2040 0.2040 0.3278 0.3278 0.4005 0.4005 3.4413 3.4413 3.4754 3.4754 3.5363 3.5363 5.5975 5.5975 5.6477 5.6477 9.5238 9.5238 9.9992 9.9992 10.0251 10.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8927 0.8927 0.4048 0.4048 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0896-0.7933 ( 9491 PWs) bands (ev): -69.5254 -69.5254 -41.5315 -41.5315 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.7072 -19.7072 -19.3775 -19.3775 -19.3329 -19.3329 -19.2136 -19.2136 -19.1505 -19.1505 -19.0920 -19.0920 -16.6009 -16.6009 -16.2504 -16.2504 -16.2338 -16.2338 -2.4747 -2.4747 -2.3207 -2.3207 -2.2555 -2.2555 -1.8271 -1.8271 -1.7075 -1.7075 -1.5613 -1.5613 -1.4583 -1.4583 -1.4122 -1.4122 -1.1989 -1.1989 -0.6238 -0.6238 -0.3320 -0.3320 -0.2602 -0.2602 -0.0530 -0.0530 0.0005 0.0005 0.0934 0.0934 0.2962 0.2962 0.3370 0.3370 0.4314 0.4314 3.4543 3.4543 3.4993 3.4993 3.5692 3.5692 5.6330 5.6330 5.6649 5.6649 9.9304 9.9304 9.9534 9.9534 10.0155 10.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7629 0.7629 0.1052 0.1052 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0896-0.5795 ( 9482 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5424 -40.5424 -35.5511 -35.5511 -19.7005 -19.7005 -19.3758 -19.3758 -19.3494 -19.3494 -19.2036 -19.2036 -19.1374 -19.1374 -19.1091 -19.1091 -16.5998 -16.5998 -16.2470 -16.2470 -16.2358 -16.2358 -2.4026 -2.4026 -2.3738 -2.3738 -2.3382 -2.3382 -1.8449 -1.8449 -1.6606 -1.6606 -1.5070 -1.5070 -1.4494 -1.4494 -1.3174 -1.3174 -1.2859 -1.2859 -0.6236 -0.6236 -0.4391 -0.4391 -0.2331 -0.2331 -0.0589 -0.0589 -0.0090 -0.0090 0.1088 0.1088 0.3282 0.3282 0.3655 0.3655 0.4205 0.4205 3.4438 3.4438 3.5111 3.5111 3.5675 3.5675 5.6152 5.6152 5.6811 5.6811 9.9085 9.9085 9.9430 9.9430 10.0221 10.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8741 0.8741 0.0470 0.0470 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0896-0.3658 ( 9469 PWs) bands (ev): -69.5246 -69.5246 -41.5313 -41.5313 -40.5506 -40.5506 -40.5423 -40.5423 -35.5512 -35.5512 -19.6928 -19.6928 -19.3503 -19.3503 -19.3161 -19.3161 -19.2373 -19.2373 -19.1675 -19.1675 -19.1196 -19.1196 -16.5955 -16.5955 -16.2429 -16.2429 -16.2327 -16.2327 -2.4681 -2.4681 -2.4310 -2.4310 -2.3121 -2.3121 -1.8936 -1.8936 -1.6965 -1.6965 -1.6503 -1.6503 -1.5368 -1.5368 -1.2907 -1.2907 -1.2155 -1.2155 -0.4115 -0.4115 -0.3681 -0.3681 -0.1056 -0.1056 -0.0326 -0.0326 0.0177 0.0177 0.1731 0.1731 0.2800 0.2800 0.3588 0.3588 0.4083 0.4083 3.4304 3.4304 3.4870 3.4870 3.5354 3.5354 5.5639 5.5639 5.6704 5.6704 9.7898 9.7898 9.9871 9.9872 10.0551 10.0554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9490 0.9490 0.2246 0.2246 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2894-0.2280 ( 9474 PWs) bands (ev): -69.5247 -69.5247 -41.5314 -41.5314 -40.5507 -40.5507 -40.5423 -40.5423 -35.5512 -35.5512 -19.6933 -19.6933 -19.3460 -19.3460 -19.2973 -19.2973 -19.2665 -19.2665 -19.1805 -19.1805 -19.0994 -19.0994 -16.5958 -16.5958 -16.2435 -16.2435 -16.2326 -16.2326 -2.4785 -2.4785 -2.4383 -2.4383 -2.2773 -2.2773 -1.8569 -1.8569 -1.7203 -1.7203 -1.6850 -1.6850 -1.5091 -1.5091 -1.3111 -1.3111 -1.1661 -1.1661 -0.5228 -0.5228 -0.2572 -0.2572 -0.0995 -0.0995 -0.0676 -0.0676 0.0033 0.0033 0.1293 0.1293 0.2728 0.2728 0.3724 0.3724 0.4199 0.4199 3.4351 3.4351 3.4799 3.4799 3.5407 3.5407 5.5814 5.5814 5.6644 5.6644 9.7942 9.7943 9.9829 9.9830 9.9969 9.9971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9294 0.9294 0.3288 0.3288 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2894-0.0142 ( 9479 PWs) bands (ev): -69.5248 -69.5248 -41.5314 -41.5314 -40.5507 -40.5507 -40.5424 -40.5424 -35.5512 -35.5512 -19.7057 -19.7057 -19.3519 -19.3519 -19.2870 -19.2870 -19.2531 -19.2531 -19.1574 -19.1574 -19.1246 -19.1246 -16.5972 -16.5972 -16.2456 -16.2456 -16.2329 -16.2329 -2.4914 -2.4914 -2.3470 -2.3470 -2.3102 -2.3102 -1.8141 -1.8141 -1.7510 -1.7510 -1.6612 -1.6612 -1.5585 -1.5585 -1.4478 -1.4478 -1.1756 -1.1756 -0.4426 -0.4426 -0.2846 -0.2846 -0.0272 -0.0272 -0.0054 -0.0054 0.0546 0.0546 0.1484 0.1484 0.2040 0.2040 0.3278 0.3278 0.4005 0.4005 3.4413 3.4413 3.4754 3.4754 3.5364 3.5364 5.5975 5.5975 5.6477 5.6477 9.5238 9.5238 9.9992 9.9992 10.0251 10.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8927 0.8927 0.4049 0.4049 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2894 0.1996 ( 9498 PWs) bands (ev): -69.5257 -69.5257 -41.5315 -41.5315 -40.5508 -40.5508 -40.5425 -40.5425 -35.5512 -35.5512 -19.6985 -19.6985 -19.3426 -19.3426 -19.3171 -19.3171 -19.2219 -19.2219 -19.1761 -19.1761 -19.1258 -19.1258 -16.5965 -16.5965 -16.2446 -16.2446 -16.2326 -16.2326 -2.4485 -2.4485 -2.4429 -2.4429 -2.2763 -2.2763 -1.8402 -1.8402 -1.6827 -1.6827 -1.6256 -1.6256 -1.5012 -1.5012 -1.4113 -1.4113 -1.1616 -1.1616 -0.4287 -0.4287 -0.3219 -0.3219 -0.1945 -0.1945 -0.0064 -0.0064 0.0505 0.0505 0.1131 0.1131 0.1877 0.1877 0.3475 0.3475 0.3926 0.3926 3.4404 3.4404 3.4934 3.4934 3.5417 3.5417 5.5888 5.5888 5.6587 5.6587 9.7576 9.7576 9.9792 9.9792 10.0145 10.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8995 0.8995 0.1534 0.1534 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2894-0.8693 ( 9492 PWs) bands (ev): -69.5255 -69.5255 -41.5315 -41.5315 -40.5508 -40.5508 -40.5425 -40.5425 -35.5511 -35.5511 -19.6725 -19.6725 -19.3697 -19.3697 -19.3129 -19.3129 -19.2511 -19.2511 -19.1558 -19.1558 -19.1254 -19.1254 -16.5947 -16.5947 -16.2440 -16.2440 -16.2294 -16.2294 -2.5232 -2.5232 -2.3962 -2.3962 -2.3089 -2.3089 -1.8046 -1.8046 -1.6068 -1.6068 -1.5710 -1.5710 -1.5031 -1.5031 -1.3135 -1.3135 -1.1173 -1.1173 -0.5282 -0.5282 -0.3332 -0.3332 -0.1843 -0.1843 -0.1078 -0.1078 -0.0456 -0.0456 0.0372 0.0372 0.2491 0.2491 0.3320 0.3320 0.3964 0.3964 3.4565 3.4565 3.5006 3.5006 3.5566 3.5566 5.5856 5.5856 5.6643 5.6643 9.9296 9.9296 9.9600 9.9600 10.0240 10.0240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7316 0.7316 0.0968 0.0968 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2894-0.6555 ( 9479 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6536 -19.6536 -19.3795 -19.3795 -19.3517 -19.3517 -19.2116 -19.2116 -19.1616 -19.1616 -19.1328 -19.1328 -16.5935 -16.5935 -16.2440 -16.2440 -16.2268 -16.2268 -2.5235 -2.5235 -2.4474 -2.4474 -2.2960 -2.2960 -1.7753 -1.7753 -1.6334 -1.6334 -1.4794 -1.4794 -1.4330 -1.4330 -1.3153 -1.3153 -1.2388 -1.2388 -0.4540 -0.4540 -0.3232 -0.3232 -0.2315 -0.2315 -0.1706 -0.1706 -0.0498 -0.0498 -0.0096 -0.0096 0.2934 0.2934 0.3630 0.3630 0.3872 0.3872 3.4638 3.4638 3.5067 3.5067 3.5555 3.5555 5.6081 5.6081 5.6345 5.6345 9.9054 9.9054 9.9631 9.9631 9.9967 9.9967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6146 0.6146 0.0641 0.0641 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2894-0.4418 ( 9481 PWs) bands (ev): -69.5252 -69.5252 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6684 -19.6684 -19.3693 -19.3693 -19.3270 -19.3270 -19.2351 -19.2351 -19.1767 -19.1767 -19.1122 -19.1122 -16.5939 -16.5939 -16.2431 -16.2431 -16.2291 -16.2291 -2.5128 -2.5128 -2.3915 -2.3915 -2.3683 -2.3683 -1.8430 -1.8430 -1.6105 -1.6105 -1.5735 -1.5735 -1.4147 -1.4147 -1.2974 -1.2974 -1.2367 -1.2367 -0.5407 -0.5407 -0.3182 -0.3182 -0.1415 -0.1415 -0.1303 -0.1303 -0.0477 -0.0477 0.0600 0.0600 0.2954 0.2954 0.3909 0.3909 0.4119 0.4119 3.4449 3.4449 3.4987 3.4987 3.5455 3.5455 5.5786 5.5786 5.6637 5.6637 9.9125 9.9125 9.9676 9.9676 10.0199 10.0199 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8647 0.8647 0.1097 0.1097 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7096 0.1520 ( 9498 PWs) bands (ev): -69.5258 -69.5258 -41.5315 -41.5315 -40.5508 -40.5508 -40.5426 -40.5426 -35.5511 -35.5511 -19.6991 -19.6991 -19.3833 -19.3833 -19.3382 -19.3382 -19.2197 -19.2197 -19.1383 -19.1383 -19.0971 -19.0971 -16.5999 -16.5999 -16.2482 -16.2482 -16.2346 -16.2346 -2.4119 -2.4119 -2.3881 -2.3881 -2.3225 -2.3225 -1.7774 -1.7774 -1.6433 -1.6433 -1.5496 -1.5496 -1.4548 -1.4548 -1.3704 -1.3704 -1.3004 -1.3004 -0.6048 -0.6048 -0.3544 -0.3544 -0.2693 -0.2693 -0.1012 -0.1012 -0.0096 -0.0096 0.0995 0.0995 0.3299 0.3299 0.3766 0.3766 0.4315 0.4315 3.4546 3.4546 3.5013 3.5013 3.5600 3.5600 5.6314 5.6314 5.6688 5.6688 9.9332 9.9332 9.9537 9.9537 10.0040 10.0040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7581 0.7581 0.0923 0.0923 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7096 0.3658 ( 9491 PWs) bands (ev): -69.5254 -69.5254 -41.5315 -41.5315 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.7072 -19.7072 -19.3775 -19.3775 -19.3329 -19.3329 -19.2136 -19.2136 -19.1505 -19.1505 -19.0920 -19.0920 -16.6009 -16.6009 -16.2504 -16.2504 -16.2338 -16.2338 -2.4747 -2.4747 -2.3207 -2.3207 -2.2555 -2.2555 -1.8271 -1.8271 -1.7075 -1.7075 -1.5613 -1.5613 -1.4583 -1.4583 -1.4122 -1.4122 -1.1989 -1.1989 -0.6238 -0.6238 -0.3320 -0.3320 -0.2602 -0.2602 -0.0530 -0.0530 0.0005 0.0005 0.0934 0.0934 0.2962 0.2962 0.3370 0.3370 0.4314 0.4314 3.4543 3.4543 3.4993 3.4993 3.5692 3.5692 5.6330 5.6330 5.6650 5.6650 9.9304 9.9304 9.9534 9.9534 10.0155 10.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7629 0.7629 0.1052 0.1052 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7096 0.5795 ( 9492 PWs) bands (ev): -69.5255 -69.5255 -41.5315 -41.5315 -40.5508 -40.5508 -40.5425 -40.5425 -35.5511 -35.5511 -19.6761 -19.6761 -19.3668 -19.3668 -19.3064 -19.3064 -19.2423 -19.2423 -19.1684 -19.1684 -19.1276 -19.1276 -16.5946 -16.5946 -16.2441 -16.2441 -16.2292 -16.2292 -2.5079 -2.5079 -2.3896 -2.3896 -2.3274 -2.3274 -1.8151 -1.8151 -1.7146 -1.7146 -1.4969 -1.4969 -1.4070 -1.4070 -1.3286 -1.3286 -1.1628 -1.1628 -0.4828 -0.4828 -0.3074 -0.3074 -0.2523 -0.2523 -0.2100 -0.2100 0.0325 0.0325 0.0789 0.0789 0.2075 0.2075 0.3509 0.3509 0.4058 0.4058 3.4506 3.4506 3.5008 3.5008 3.5645 3.5645 5.6071 5.6071 5.6297 5.6297 9.9099 9.9099 9.9724 9.9724 10.0199 10.0199 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8081 0.8081 0.0955 0.0955 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7096-0.4893 ( 9485 PWs) bands (ev): -69.5253 -69.5253 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6227 -19.6227 -19.3573 -19.3573 -19.3344 -19.3344 -19.2398 -19.2398 -19.1819 -19.1819 -19.1673 -19.1673 -16.5875 -16.5875 -16.2361 -16.2361 -16.2251 -16.2251 -2.5386 -2.5386 -2.4622 -2.4622 -2.4186 -2.4186 -1.8676 -1.8676 -1.5403 -1.5403 -1.4160 -1.4160 -1.3582 -1.3582 -1.3057 -1.3057 -1.1221 -1.1221 -0.4616 -0.4616 -0.3365 -0.3365 -0.2639 -0.2639 -0.2003 -0.2003 -0.0070 -0.0070 0.0875 0.0875 0.1991 0.1991 0.3202 0.3202 0.3702 0.3702 3.4337 3.4337 3.5110 3.5110 3.5613 3.5613 5.5680 5.5680 5.6144 5.6144 9.8904 9.8904 9.9511 9.9511 10.0461 10.0461 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9360 0.9360 0.0475 0.0475 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7096-0.2756 ( 9478 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6113 -19.6113 -19.3620 -19.3620 -19.3230 -19.3230 -19.2794 -19.2794 -19.1912 -19.1912 -19.1382 -19.1382 -16.5869 -16.5869 -16.2370 -16.2370 -16.2226 -16.2226 -2.5805 -2.5805 -2.4899 -2.4899 -2.3371 -2.3371 -1.8506 -1.8506 -1.6271 -1.6271 -1.4190 -1.4190 -1.2883 -1.2883 -1.2421 -1.2421 -1.2236 -1.2236 -0.4319 -0.4319 -0.3501 -0.3501 -0.2808 -0.2808 -0.1076 -0.1076 -0.0717 -0.0717 0.0608 0.0608 0.2241 0.2241 0.3393 0.3393 0.3601 0.3601 3.4417 3.4417 3.5075 3.5075 3.5580 3.5580 5.5532 5.5532 5.6280 5.6280 9.9044 9.9044 9.9285 9.9285 10.0341 10.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8904 0.8904 0.0603 0.0603 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7096-0.0618 ( 9474 PWs) bands (ev): -69.5249 -69.5249 -41.5314 -41.5314 -40.5507 -40.5507 -40.5424 -40.5424 -35.5511 -35.5511 -19.6579 -19.6579 -19.3693 -19.3693 -19.3256 -19.3256 -19.2569 -19.2569 -19.1699 -19.1699 -19.1118 -19.1118 -16.5930 -16.5930 -16.2425 -16.2425 -16.2279 -16.2279 -2.5281 -2.5281 -2.4334 -2.4334 -2.3068 -2.3068 -1.7489 -1.7489 -1.6884 -1.6884 -1.5213 -1.5213 -1.4155 -1.4155 -1.2944 -1.2944 -1.2336 -1.2336 -0.4259 -0.4259 -0.3497 -0.3497 -0.2812 -0.2812 -0.1971 -0.1971 -0.0299 -0.0299 0.0588 0.0588 0.3020 0.3020 0.3732 0.3732 0.4071 0.4071 3.4667 3.4667 3.4940 3.4940 3.5529 3.5529 5.5866 5.5866 5.6563 5.6563 9.9286 9.9286 9.9549 9.9549 9.9890 9.9890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5632 0.5632 0.1476 0.1476 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5098 0.0760 ( 9467 PWs) bands (ev): -69.5245 -69.5245 -41.5313 -41.5313 -40.5506 -40.5506 -40.5423 -40.5423 -35.5511 -35.5511 -19.7050 -19.7050 -19.3714 -19.3714 -19.3517 -19.3517 -19.1849 -19.1849 -19.1653 -19.1653 -19.0964 -19.0964 -16.6003 -16.6003 -16.2499 -16.2499 -16.2334 -16.2334 -2.4580 -2.4580 -2.3225 -2.3225 -2.3127 -2.3127 -1.7707 -1.7707 -1.6880 -1.6880 -1.5644 -1.5644 -1.5417 -1.5417 -1.3913 -1.3913 -1.2835 -1.2835 -0.5114 -0.5114 -0.3740 -0.3740 -0.2539 -0.2539 -0.0672 -0.0672 0.0124 0.0124 0.1242 0.1242 0.3235 0.3235 0.3734 0.3734 0.4191 0.4191 3.4649 3.4649 3.4955 3.4955 3.5522 3.5522 5.5996 5.5996 5.6983 5.6983 9.9248 9.9248 9.9591 9.9591 10.0069 10.0069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5952 0.5952 0.1347 0.1347 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5098 0.2898 ( 9482 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5424 -40.5424 -35.5511 -35.5511 -19.7005 -19.7005 -19.3758 -19.3758 -19.3494 -19.3494 -19.2036 -19.2036 -19.1374 -19.1374 -19.1091 -19.1091 -16.5998 -16.5998 -16.2470 -16.2470 -16.2358 -16.2358 -2.4026 -2.4026 -2.3738 -2.3738 -2.3382 -2.3382 -1.8449 -1.8449 -1.6606 -1.6606 -1.5070 -1.5070 -1.4494 -1.4494 -1.3174 -1.3174 -1.2859 -1.2859 -0.6236 -0.6236 -0.4391 -0.4391 -0.2331 -0.2331 -0.0589 -0.0589 -0.0090 -0.0090 0.1088 0.1088 0.3282 0.3282 0.3655 0.3655 0.4205 0.4205 3.4438 3.4438 3.5111 3.5111 3.5675 3.5675 5.6152 5.6152 5.6811 5.6811 9.9085 9.9085 9.9430 9.9430 10.0221 10.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8741 0.8741 0.0470 0.0470 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5098 0.5035 ( 9479 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6621 -19.6621 -19.3527 -19.3527 -19.3339 -19.3339 -19.2435 -19.2435 -19.1952 -19.1952 -19.1036 -19.1036 -16.5931 -16.5931 -16.2416 -16.2416 -16.2293 -16.2293 -2.5169 -2.5169 -2.4485 -2.4485 -2.2729 -2.2729 -1.8607 -1.8607 -1.6514 -1.6514 -1.5202 -1.5202 -1.3800 -1.3800 -1.2198 -1.2198 -1.2085 -1.2085 -0.4955 -0.4955 -0.4217 -0.4217 -0.2656 -0.2656 -0.1276 -0.1276 -0.0394 -0.0394 0.0574 0.0574 0.2689 0.2689 0.3501 0.3501 0.4185 0.4185 3.4523 3.4523 3.5006 3.5006 3.5682 3.5682 5.5845 5.5845 5.6551 5.6551 9.9165 9.9165 9.9396 9.9396 10.0108 10.0108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7884 0.7884 0.0962 0.0962 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5098-0.5653 ( 9478 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6106 -19.6106 -19.3564 -19.3564 -19.3395 -19.3395 -19.2693 -19.2693 -19.1865 -19.1865 -19.1428 -19.1428 -16.5870 -16.5870 -16.2377 -16.2377 -16.2219 -16.2219 -2.5796 -2.5796 -2.4749 -2.4749 -2.3654 -2.3654 -1.8250 -1.8250 -1.6431 -1.6431 -1.4103 -1.4103 -1.3130 -1.3130 -1.2350 -1.2350 -1.1970 -1.1970 -0.4538 -0.4538 -0.3546 -0.3546 -0.2539 -0.2539 -0.1476 -0.1476 -0.0642 -0.0642 0.0614 0.0614 0.2092 0.2092 0.3293 0.3293 0.4032 0.4032 3.4456 3.4456 3.4928 3.4928 3.5651 3.5651 5.5796 5.5796 5.6038 5.6038 9.8813 9.8813 9.9752 9.9752 10.0103 10.0103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8592 0.8592 0.1598 0.1598 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5098-0.3516 ( 9490 PWs) bands (ev): -69.5256 -69.5256 -41.5315 -41.5315 -40.5508 -40.5508 -40.5425 -40.5425 -35.5511 -35.5511 -19.6182 -19.6182 -19.3600 -19.3600 -19.3436 -19.3436 -19.2297 -19.2297 -19.1933 -19.1933 -19.1593 -19.1593 -16.5870 -16.5870 -16.2342 -16.2342 -16.2262 -16.2262 -2.5444 -2.5444 -2.4609 -2.4609 -2.4310 -2.4310 -1.9084 -1.9084 -1.5192 -1.5192 -1.4390 -1.4390 -1.3534 -1.3534 -1.2320 -1.2320 -1.1837 -1.1837 -0.5503 -0.5503 -0.3586 -0.3586 -0.2331 -0.2331 -0.1122 -0.1122 -0.0223 -0.0223 0.1180 0.1180 0.2452 0.2452 0.3227 0.3227 0.3799 0.3799 3.4196 3.4196 3.5093 3.5093 3.5577 3.5577 5.5568 5.5568 5.6177 5.6177 9.8728 9.8728 9.9555 9.9555 10.0488 10.0488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9763 0.0533 0.0533 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5098-0.1378 ( 9481 PWs) bands (ev): -69.5252 -69.5252 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6731 -19.6731 -19.3568 -19.3568 -19.3196 -19.3196 -19.2509 -19.2509 -19.1668 -19.1668 -19.1218 -19.1218 -16.5936 -16.5936 -16.2412 -16.2412 -16.2309 -16.2309 -2.5234 -2.5234 -2.3843 -2.3843 -2.3348 -2.3348 -1.8916 -1.8916 -1.6272 -1.6272 -1.5653 -1.5653 -1.4353 -1.4353 -1.2934 -1.2934 -1.1977 -1.1977 -0.5078 -0.5078 -0.3188 -0.3188 -0.2618 -0.2618 -0.0926 -0.0926 -0.0004 -0.0004 0.1220 0.1220 0.2894 0.2894 0.3575 0.3575 0.3967 0.3967 3.4421 3.4421 3.5033 3.5033 3.5492 3.5492 5.5619 5.5619 5.6678 5.6678 9.8979 9.8979 9.9648 9.9648 10.0327 10.0327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8872 0.8872 0.0808 0.0808 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3100-0.0000 ( 9479 PWs) bands (ev): -69.5249 -69.5249 -41.5314 -41.5314 -40.5507 -40.5507 -40.5424 -40.5424 -35.5512 -35.5512 -19.7023 -19.7023 -19.3489 -19.3489 -19.3052 -19.3052 -19.2406 -19.2406 -19.1712 -19.1712 -19.1127 -19.1127 -16.5965 -16.5965 -16.2443 -16.2443 -16.2330 -16.2330 -2.4873 -2.4873 -2.3659 -2.3659 -2.3280 -2.3280 -1.8567 -1.8567 -1.7779 -1.7779 -1.6541 -1.6541 -1.6064 -1.6064 -1.3289 -1.3289 -1.2410 -1.2410 -0.4089 -0.4089 -0.2523 -0.2523 -0.0871 -0.0871 0.0146 0.0146 0.0556 0.0556 0.1529 0.1529 0.2654 0.2654 0.3779 0.3779 0.4012 0.4012 3.4430 3.4430 3.4642 3.4642 3.5210 3.5210 5.5703 5.5703 5.6633 5.6633 9.5873 9.5873 10.0098 10.0098 10.0342 10.0342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8808 0.8808 0.6077 0.6077 0.0234 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3100 0.2138 ( 9469 PWs) bands (ev): -69.5246 -69.5246 -41.5313 -41.5313 -40.5506 -40.5506 -40.5423 -40.5423 -35.5512 -35.5512 -19.6929 -19.6929 -19.3503 -19.3503 -19.3161 -19.3161 -19.2373 -19.2373 -19.1675 -19.1675 -19.1196 -19.1196 -16.5955 -16.5955 -16.2429 -16.2429 -16.2327 -16.2327 -2.4681 -2.4681 -2.4310 -2.4310 -2.3121 -2.3121 -1.8936 -1.8936 -1.6965 -1.6965 -1.6503 -1.6503 -1.5368 -1.5368 -1.2907 -1.2907 -1.2155 -1.2155 -0.4115 -0.4115 -0.3681 -0.3681 -0.1056 -0.1056 -0.0326 -0.0326 0.0177 0.0177 0.1731 0.1731 0.2800 0.2800 0.3588 0.3588 0.4083 0.4083 3.4304 3.4304 3.4870 3.4870 3.5354 3.5354 5.5639 5.5639 5.6704 5.6704 9.7898 9.7899 9.9871 9.9871 10.0551 10.0551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9490 0.9490 0.2246 0.2246 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3100 0.4275 ( 9481 PWs) bands (ev): -69.5252 -69.5252 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6731 -19.6731 -19.3568 -19.3568 -19.3196 -19.3196 -19.2508 -19.2508 -19.1668 -19.1668 -19.1218 -19.1218 -16.5936 -16.5936 -16.2412 -16.2412 -16.2309 -16.2309 -2.5234 -2.5234 -2.3843 -2.3843 -2.3348 -2.3348 -1.8916 -1.8916 -1.6272 -1.6272 -1.5653 -1.5653 -1.4353 -1.4353 -1.2934 -1.2934 -1.1977 -1.1977 -0.5078 -0.5078 -0.3188 -0.3188 -0.2618 -0.2618 -0.0926 -0.0926 -0.0004 -0.0004 0.1221 0.1221 0.2894 0.2894 0.3575 0.3575 0.3967 0.3967 3.4421 3.4421 3.5033 3.5033 3.5492 3.5492 5.5619 5.5619 5.6678 5.6678 9.8979 9.8979 9.9648 9.9648 10.0327 10.0327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8872 0.8872 0.0808 0.0808 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3100-0.6413 ( 9474 PWs) bands (ev): -69.5249 -69.5249 -41.5314 -41.5314 -40.5507 -40.5507 -40.5424 -40.5424 -35.5511 -35.5511 -19.6579 -19.6579 -19.3693 -19.3693 -19.3256 -19.3256 -19.2569 -19.2569 -19.1699 -19.1699 -19.1117 -19.1117 -16.5930 -16.5930 -16.2425 -16.2425 -16.2279 -16.2279 -2.5281 -2.5281 -2.4334 -2.4334 -2.3068 -2.3068 -1.7489 -1.7489 -1.6884 -1.6884 -1.5213 -1.5213 -1.4155 -1.4155 -1.2944 -1.2944 -1.2336 -1.2336 -0.4259 -0.4259 -0.3497 -0.3497 -0.2812 -0.2812 -0.1971 -0.1971 -0.0299 -0.0299 0.0588 0.0588 0.3020 0.3020 0.3732 0.3732 0.4071 0.4071 3.4667 3.4667 3.4940 3.4940 3.5529 3.5529 5.5866 5.5866 5.6563 5.6563 9.9286 9.9286 9.9549 9.9549 9.9890 9.9890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5631 0.5631 0.1476 0.1476 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3100-0.4275 ( 9481 PWs) bands (ev): -69.5252 -69.5252 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6684 -19.6684 -19.3693 -19.3693 -19.3270 -19.3270 -19.2351 -19.2351 -19.1767 -19.1767 -19.1122 -19.1122 -16.5939 -16.5939 -16.2431 -16.2431 -16.2291 -16.2291 -2.5128 -2.5128 -2.3915 -2.3915 -2.3683 -2.3683 -1.8430 -1.8430 -1.6105 -1.6105 -1.5735 -1.5735 -1.4147 -1.4147 -1.2974 -1.2974 -1.2367 -1.2367 -0.5407 -0.5407 -0.3182 -0.3182 -0.1415 -0.1415 -0.1303 -0.1303 -0.0477 -0.0477 0.0600 0.0600 0.2954 0.2954 0.3909 0.3909 0.4119 0.4119 3.4449 3.4449 3.4987 3.4987 3.5455 3.5455 5.5786 5.5786 5.6637 5.6637 9.9125 9.9125 9.9676 9.9676 10.0199 10.0199 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8647 0.8647 0.1097 0.1097 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3100-0.2138 ( 9469 PWs) bands (ev): -69.5246 -69.5246 -41.5313 -41.5313 -40.5506 -40.5506 -40.5423 -40.5423 -35.5512 -35.5512 -19.6928 -19.6928 -19.3503 -19.3503 -19.3161 -19.3161 -19.2373 -19.2373 -19.1675 -19.1675 -19.1196 -19.1196 -16.5955 -16.5955 -16.2429 -16.2429 -16.2327 -16.2327 -2.4681 -2.4681 -2.4310 -2.4310 -2.3121 -2.3121 -1.8936 -1.8936 -1.6965 -1.6965 -1.6503 -1.6503 -1.5368 -1.5368 -1.2907 -1.2907 -1.2155 -1.2155 -0.4115 -0.4115 -0.3681 -0.3681 -0.1056 -0.1056 -0.0326 -0.0326 0.0177 0.0177 0.1731 0.1731 0.2800 0.2800 0.3588 0.3588 0.4083 0.4083 3.4304 3.4304 3.4870 3.4870 3.5354 3.5354 5.5639 5.5639 5.6703 5.6703 9.7897 9.7897 9.9872 9.9872 10.0552 10.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9490 0.9490 0.2246 0.2246 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2204-0.1520 ( 9481 PWs) bands (ev): -69.5249 -69.5249 -41.5314 -41.5314 -40.5507 -40.5507 -40.5424 -40.5424 -35.5511 -35.5511 -19.7201 -19.7201 -19.3675 -19.3675 -19.3348 -19.3348 -19.2115 -19.2115 -19.1385 -19.1385 -19.0981 -19.0981 -16.6016 -16.6016 -16.2489 -16.2489 -16.2373 -16.2373 -2.3778 -2.3778 -2.3602 -2.3602 -2.3153 -2.3153 -1.8287 -1.8287 -1.7059 -1.7059 -1.6726 -1.6726 -1.5650 -1.5650 -1.3951 -1.3951 -1.2498 -1.2498 -0.5172 -0.5172 -0.3297 -0.3297 -0.2487 -0.2487 0.0059 0.0059 0.0603 0.0603 0.2038 0.2038 0.2986 0.2986 0.3416 0.3416 0.4299 0.4299 3.4448 3.4448 3.4815 3.4815 3.5528 3.5528 5.6217 5.6217 5.6741 5.6741 9.8622 9.8622 9.9662 9.9662 10.0347 10.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8662 0.8662 0.3024 0.3024 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2204 0.0618 ( 9474 PWs) bands (ev): -69.5247 -69.5247 -41.5314 -41.5314 -40.5507 -40.5507 -40.5423 -40.5423 -35.5512 -35.5512 -19.6933 -19.6933 -19.3460 -19.3460 -19.2973 -19.2973 -19.2665 -19.2665 -19.1805 -19.1805 -19.0994 -19.0994 -16.5958 -16.5958 -16.2435 -16.2435 -16.2326 -16.2326 -2.4784 -2.4784 -2.4383 -2.4383 -2.2773 -2.2773 -1.8569 -1.8569 -1.7203 -1.7203 -1.6850 -1.6850 -1.5091 -1.5091 -1.3111 -1.3111 -1.1661 -1.1661 -0.5228 -0.5228 -0.2572 -0.2572 -0.0995 -0.0995 -0.0676 -0.0676 0.0033 0.0033 0.1293 0.1293 0.2728 0.2728 0.3724 0.3724 0.4199 0.4199 3.4351 3.4351 3.4799 3.4799 3.5407 3.5407 5.5814 5.5814 5.6644 5.6644 9.7942 9.7942 9.9829 9.9829 9.9966 9.9966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9294 0.9294 0.3289 0.3289 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2204 0.2756 ( 9482 PWs) bands (ev): -69.5252 -69.5252 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6446 -19.6446 -19.3285 -19.3285 -19.3067 -19.3067 -19.2756 -19.2756 -19.2032 -19.2032 -19.1413 -19.1413 -16.5885 -16.5885 -16.2369 -16.2369 -16.2262 -16.2262 -2.5370 -2.5370 -2.4836 -2.4836 -2.3729 -2.3729 -1.9226 -1.9226 -1.6329 -1.6329 -1.5254 -1.5254 -1.3856 -1.3856 -1.2272 -1.2272 -1.1604 -1.1604 -0.4649 -0.4649 -0.2923 -0.2923 -0.2555 -0.2555 -0.1155 -0.1155 0.0234 0.0234 0.1951 0.1951 0.2225 0.2225 0.3309 0.3309 0.3836 0.3836 3.4115 3.4115 3.5011 3.5011 3.5484 3.5484 5.5392 5.5392 5.6346 5.6346 9.8767 9.8767 9.9704 9.9704 10.0699 10.0699 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9868 0.9868 0.0934 0.0934 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2204-0.7933 ( 9485 PWs) bands (ev): -69.5253 -69.5253 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6226 -19.6226 -19.3497 -19.3497 -19.3182 -19.3182 -19.2766 -19.2766 -19.1828 -19.1828 -19.1543 -19.1543 -16.5870 -16.5870 -16.2346 -16.2346 -16.2257 -16.2257 -2.5461 -2.5461 -2.4521 -2.4521 -2.4296 -2.4296 -1.8727 -1.8727 -1.6244 -1.6244 -1.3914 -1.3914 -1.3832 -1.3832 -1.2173 -1.2173 -1.1674 -1.1674 -0.4747 -0.4747 -0.4150 -0.4150 -0.2361 -0.2361 -0.1409 -0.1409 -0.0384 -0.0384 0.1712 0.1712 0.2253 0.2253 0.3222 0.3222 0.3909 0.3909 3.4276 3.4276 3.4938 3.4938 3.5651 3.5651 5.5643 5.5643 5.6093 5.6093 9.8813 9.8813 9.9619 9.9619 10.0415 10.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9581 0.9581 0.1497 0.1497 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2204-0.5795 ( 9478 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5506 -40.5506 -40.5425 -40.5425 -35.5511 -35.5511 -19.6580 -19.6580 -19.3597 -19.3597 -19.3420 -19.3420 -19.2453 -19.2453 -19.1765 -19.1765 -19.1100 -19.1100 -16.5930 -16.5930 -16.2426 -16.2426 -16.2278 -16.2278 -2.5399 -2.5399 -2.3778 -2.3778 -2.3577 -2.3577 -1.7124 -1.7124 -1.6848 -1.6848 -1.5590 -1.5590 -1.4388 -1.4388 -1.2871 -1.2871 -1.2114 -1.2114 -0.4326 -0.4326 -0.3467 -0.3467 -0.2590 -0.2590 -0.1613 -0.1613 -0.1410 -0.1410 0.1322 0.1322 0.2892 0.2892 0.3496 0.3496 0.4248 0.4248 3.4662 3.4662 3.4942 3.4942 3.5537 3.5537 5.5871 5.5871 5.6535 5.6535 9.9278 9.9278 9.9570 9.9570 9.9872 9.9872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5724 0.5724 0.1464 0.1464 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2204-0.3658 ( 9467 PWs) bands (ev): -69.5245 -69.5245 -41.5313 -41.5313 -40.5506 -40.5506 -40.5423 -40.5423 -35.5511 -35.5511 -19.7050 -19.7050 -19.3714 -19.3714 -19.3517 -19.3517 -19.1849 -19.1849 -19.1653 -19.1653 -19.0964 -19.0964 -16.6003 -16.6003 -16.2499 -16.2499 -16.2334 -16.2334 -2.4580 -2.4580 -2.3225 -2.3225 -2.3127 -2.3127 -1.7707 -1.7707 -1.6880 -1.6880 -1.5644 -1.5644 -1.5417 -1.5417 -1.3913 -1.3913 -1.2835 -1.2835 -0.5114 -0.5114 -0.3740 -0.3740 -0.2539 -0.2539 -0.0672 -0.0672 0.0124 0.0124 0.1242 0.1242 0.3235 0.3235 0.3734 0.3734 0.4191 0.4191 3.4649 3.4649 3.4955 3.4955 3.5522 3.5522 5.5996 5.5996 5.6983 5.6983 9.9248 9.9248 9.9591 9.9591 10.0069 10.0069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5952 0.5952 0.1347 0.1347 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0206-0.2280 ( 9474 PWs) bands (ev): -69.5247 -69.5247 -41.5313 -41.5313 -40.5507 -40.5507 -40.5423 -40.5423 -35.5512 -35.5512 -19.6941 -19.6941 -19.3575 -19.3575 -19.3165 -19.3165 -19.2141 -19.2141 -19.1640 -19.1640 -19.1371 -19.1371 -16.5958 -16.5958 -16.2447 -16.2447 -16.2312 -16.2312 -2.4591 -2.4591 -2.4328 -2.4328 -2.3043 -2.3043 -1.8504 -1.8504 -1.7753 -1.7753 -1.6001 -1.6001 -1.4760 -1.4760 -1.3601 -1.3601 -1.2451 -1.2451 -0.3537 -0.3537 -0.2801 -0.2801 -0.2549 -0.2549 -0.0464 -0.0464 0.0866 0.0866 0.1818 0.1818 0.2343 0.2343 0.3434 0.3434 0.3991 0.3991 3.4347 3.4347 3.4846 3.4846 3.5432 3.5432 5.5821 5.5821 5.6469 5.6469 9.7935 9.7935 10.0019 10.0019 10.0377 10.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9311 0.9311 0.2571 0.2571 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0206-0.0142 ( 9479 PWs) bands (ev): -69.5248 -69.5248 -41.5314 -41.5314 -40.5507 -40.5507 -40.5424 -40.5424 -35.5512 -35.5512 -19.7057 -19.7057 -19.3519 -19.3519 -19.2870 -19.2870 -19.2531 -19.2531 -19.1574 -19.1574 -19.1246 -19.1246 -16.5972 -16.5972 -16.2456 -16.2456 -16.2329 -16.2329 -2.4914 -2.4914 -2.3471 -2.3471 -2.3102 -2.3102 -1.8141 -1.8141 -1.7510 -1.7510 -1.6612 -1.6612 -1.5585 -1.5585 -1.4478 -1.4478 -1.1756 -1.1756 -0.4426 -0.4426 -0.2846 -0.2846 -0.0272 -0.0272 -0.0054 -0.0054 0.0546 0.0546 0.1484 0.1484 0.2040 0.2040 0.3278 0.3278 0.4005 0.4005 3.4413 3.4413 3.4754 3.4754 3.5364 3.5364 5.5975 5.5975 5.6477 5.6477 9.5238 9.5238 9.9992 9.9992 10.0251 10.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8927 0.8927 0.4049 0.4049 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0206 0.1996 ( 9498 PWs) bands (ev): -69.5257 -69.5257 -41.5315 -41.5315 -40.5508 -40.5508 -40.5425 -40.5425 -35.5512 -35.5512 -19.6985 -19.6985 -19.3426 -19.3426 -19.3171 -19.3171 -19.2219 -19.2219 -19.1761 -19.1761 -19.1258 -19.1258 -16.5965 -16.5965 -16.2446 -16.2446 -16.2326 -16.2326 -2.4485 -2.4485 -2.4428 -2.4428 -2.2763 -2.2763 -1.8402 -1.8402 -1.6827 -1.6827 -1.6256 -1.6256 -1.5012 -1.5012 -1.4113 -1.4113 -1.1616 -1.1616 -0.4287 -0.4287 -0.3219 -0.3219 -0.1945 -0.1945 -0.0064 -0.0064 0.0505 0.0505 0.1131 0.1131 0.1877 0.1877 0.3475 0.3475 0.3926 0.3926 3.4404 3.4404 3.4934 3.4934 3.5417 3.5417 5.5888 5.5888 5.6587 5.6587 9.7576 9.7576 9.9792 9.9792 10.0144 10.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8995 0.8995 0.1534 0.1534 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0206-0.8693 ( 9492 PWs) bands (ev): -69.5255 -69.5255 -41.5315 -41.5315 -40.5508 -40.5508 -40.5425 -40.5425 -35.5511 -35.5511 -19.6761 -19.6761 -19.3668 -19.3668 -19.3064 -19.3064 -19.2423 -19.2423 -19.1684 -19.1684 -19.1276 -19.1276 -16.5946 -16.5946 -16.2441 -16.2441 -16.2292 -16.2292 -2.5079 -2.5079 -2.3897 -2.3897 -2.3274 -2.3274 -1.8151 -1.8151 -1.7146 -1.7146 -1.4969 -1.4969 -1.4070 -1.4070 -1.3286 -1.3286 -1.1628 -1.1628 -0.4828 -0.4828 -0.3074 -0.3074 -0.2523 -0.2523 -0.2100 -0.2100 0.0325 0.0325 0.0789 0.0789 0.2075 0.2075 0.3509 0.3509 0.4058 0.4058 3.4506 3.4506 3.5008 3.5008 3.5645 3.5645 5.6071 5.6071 5.6297 5.6297 9.9099 9.9099 9.9724 9.9724 10.0199 10.0199 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8082 0.8082 0.0955 0.0955 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0206-0.6555 ( 9479 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6621 -19.6621 -19.3527 -19.3527 -19.3339 -19.3339 -19.2436 -19.2436 -19.1952 -19.1952 -19.1036 -19.1036 -16.5931 -16.5931 -16.2416 -16.2416 -16.2293 -16.2293 -2.5169 -2.5169 -2.4485 -2.4485 -2.2729 -2.2729 -1.8607 -1.8607 -1.6514 -1.6514 -1.5202 -1.5202 -1.3800 -1.3800 -1.2198 -1.2198 -1.2085 -1.2085 -0.4955 -0.4955 -0.4217 -0.4217 -0.2656 -0.2656 -0.1276 -0.1276 -0.0394 -0.0394 0.0574 0.0574 0.2689 0.2689 0.3502 0.3502 0.4185 0.4185 3.4523 3.4523 3.5006 3.5006 3.5682 3.5682 5.5845 5.5845 5.6551 5.6551 9.9165 9.9165 9.9396 9.9396 10.0108 10.0108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7884 0.7884 0.0962 0.0962 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0206-0.4418 ( 9481 PWs) bands (ev): -69.5252 -69.5252 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6731 -19.6731 -19.3568 -19.3568 -19.3196 -19.3196 -19.2509 -19.2509 -19.1668 -19.1668 -19.1218 -19.1218 -16.5936 -16.5936 -16.2412 -16.2412 -16.2309 -16.2309 -2.5234 -2.5234 -2.3843 -2.3843 -2.3348 -2.3348 -1.8916 -1.8916 -1.6272 -1.6272 -1.5653 -1.5653 -1.4353 -1.4353 -1.2934 -1.2934 -1.1977 -1.1977 -0.5078 -0.5078 -0.3188 -0.3188 -0.2618 -0.2618 -0.0926 -0.0926 -0.0004 -0.0004 0.1221 0.1221 0.2894 0.2894 0.3575 0.3575 0.3967 0.3967 3.4421 3.4421 3.5033 3.5033 3.5492 3.5492 5.5619 5.5619 5.6678 5.6678 9.8979 9.8979 9.9648 9.9648 10.0327 10.0327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8872 0.8872 0.0808 0.0808 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1792-0.3040 ( 9482 PWs) bands (ev): -69.5252 -69.5252 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6446 -19.6446 -19.3285 -19.3285 -19.3067 -19.3067 -19.2756 -19.2756 -19.2032 -19.2032 -19.1413 -19.1413 -16.5885 -16.5885 -16.2369 -16.2369 -16.2262 -16.2262 -2.5370 -2.5370 -2.4836 -2.4836 -2.3729 -2.3729 -1.9226 -1.9226 -1.6329 -1.6329 -1.5254 -1.5254 -1.3856 -1.3856 -1.2272 -1.2272 -1.1604 -1.1604 -0.4649 -0.4649 -0.2923 -0.2923 -0.2554 -0.2554 -0.1155 -0.1155 0.0234 0.0234 0.1951 0.1951 0.2225 0.2225 0.3309 0.3309 0.3836 0.3836 3.4115 3.4115 3.5011 3.5011 3.5484 3.5484 5.5392 5.5392 5.6346 5.6346 9.8767 9.8767 9.9704 9.9704 10.0699 10.0699 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9868 0.9868 0.0934 0.0934 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1792-0.0902 ( 9498 PWs) bands (ev): -69.5257 -69.5257 -41.5315 -41.5315 -40.5508 -40.5508 -40.5425 -40.5425 -35.5512 -35.5512 -19.6985 -19.6985 -19.3426 -19.3426 -19.3171 -19.3171 -19.2219 -19.2219 -19.1761 -19.1761 -19.1258 -19.1258 -16.5965 -16.5965 -16.2446 -16.2446 -16.2326 -16.2326 -2.4485 -2.4485 -2.4428 -2.4428 -2.2763 -2.2763 -1.8402 -1.8402 -1.6827 -1.6827 -1.6256 -1.6256 -1.5012 -1.5012 -1.4113 -1.4113 -1.1616 -1.1616 -0.4287 -0.4287 -0.3219 -0.3219 -0.1945 -0.1945 -0.0064 -0.0064 0.0505 0.0505 0.1131 0.1131 0.1877 0.1877 0.3475 0.3475 0.3926 0.3926 3.4404 3.4404 3.4934 3.4934 3.5417 3.5417 5.5888 5.5888 5.6587 5.6587 9.7576 9.7576 9.9792 9.9792 10.0144 10.0144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8995 0.8995 0.1534 0.1534 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1792 0.1236 ( 9497 PWs) bands (ev): -69.5257 -69.5257 -41.5315 -41.5315 -40.5507 -40.5507 -40.5426 -40.5426 -35.5512 -35.5512 -19.7295 -19.7295 -19.3526 -19.3526 -19.3389 -19.3389 -19.1760 -19.1760 -19.1388 -19.1388 -19.1324 -19.1324 -16.6028 -16.6028 -16.2490 -16.2490 -16.2397 -16.2397 -2.3612 -2.3612 -2.3605 -2.3605 -2.2728 -2.2728 -1.7013 -1.7013 -1.6421 -1.6421 -1.6331 -1.6331 -1.5592 -1.5592 -1.5519 -1.5519 -1.2271 -1.2271 -0.4964 -0.4964 -0.3160 -0.3160 -0.2169 -0.2169 -0.2143 -0.2143 0.1275 0.1275 0.1517 0.1517 0.1830 0.1830 0.3669 0.3669 0.3869 0.3869 3.4521 3.4521 3.5115 3.5115 3.5535 3.5535 5.6618 5.6618 5.6619 5.6619 9.8289 9.8289 9.9883 9.9884 10.0144 10.0177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7908 0.7908 0.0459 0.0459 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1792-0.9453 ( 9495 PWs) bands (ev): -69.5256 -69.5256 -41.5315 -41.5315 -40.5508 -40.5508 -40.5426 -40.5426 -35.5512 -35.5512 -19.7146 -19.7146 -19.3706 -19.3706 -19.3283 -19.3283 -19.2026 -19.2026 -19.1411 -19.1411 -19.1151 -19.1151 -16.6017 -16.6017 -16.2507 -16.2507 -16.2351 -16.2351 -2.4618 -2.4618 -2.3149 -2.3149 -2.2419 -2.2419 -1.7103 -1.7103 -1.6534 -1.6534 -1.5892 -1.5892 -1.5303 -1.5303 -1.4539 -1.4539 -1.1577 -1.1577 -0.4967 -0.4967 -0.4150 -0.4150 -0.2740 -0.2740 -0.1715 -0.1715 -0.0113 -0.0113 0.1133 0.1133 0.2110 0.2110 0.3546 0.3546 0.4008 0.4008 3.4745 3.4745 3.5109 3.5109 3.5656 3.5656 5.6322 5.6322 5.6856 5.6856 9.9458 9.9458 9.9753 9.9753 9.9980 9.9980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4207 0.4207 0.0478 0.0478 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1792-0.7315 ( 9496 PWs) bands (ev): -69.5257 -69.5257 -41.5315 -41.5315 -40.5508 -40.5508 -40.5425 -40.5425 -35.5511 -35.5511 -19.6605 -19.6605 -19.3768 -19.3768 -19.3316 -19.3316 -19.2216 -19.2216 -19.1732 -19.1732 -19.1264 -19.1264 -16.5938 -16.5938 -16.2438 -16.2438 -16.2279 -16.2279 -2.5357 -2.5357 -2.3768 -2.3768 -2.3373 -2.3373 -1.7778 -1.7778 -1.6147 -1.6147 -1.5312 -1.5312 -1.3974 -1.3974 -1.3222 -1.3222 -1.1503 -1.1503 -0.4632 -0.4632 -0.2997 -0.2997 -0.2793 -0.2793 -0.2044 -0.2044 -0.1122 -0.1122 0.0605 0.0605 0.2280 0.2280 0.3537 0.3537 0.3829 0.3829 3.4569 3.4569 3.5170 3.5170 3.5621 3.5621 5.5998 5.5998 5.6441 5.6441 9.9057 9.9057 9.9524 9.9524 10.0083 10.0083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7256 0.7256 0.0310 0.0310 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1792-0.5178 ( 9490 PWs) bands (ev): -69.5256 -69.5256 -41.5315 -41.5315 -40.5508 -40.5508 -40.5425 -40.5425 -35.5511 -35.5511 -19.6182 -19.6182 -19.3600 -19.3600 -19.3436 -19.3436 -19.2297 -19.2297 -19.1933 -19.1933 -19.1593 -19.1593 -16.5870 -16.5870 -16.2342 -16.2342 -16.2262 -16.2262 -2.5444 -2.5444 -2.4609 -2.4609 -2.4310 -2.4310 -1.9084 -1.9084 -1.5192 -1.5192 -1.4390 -1.4390 -1.3534 -1.3534 -1.2320 -1.2320 -1.1837 -1.1837 -0.5503 -0.5503 -0.3586 -0.3586 -0.2331 -0.2331 -0.1122 -0.1122 -0.0223 -0.0223 0.1180 0.1180 0.2452 0.2452 0.3227 0.3227 0.3799 0.3799 3.4196 3.4196 3.5093 3.5093 3.5577 3.5577 5.5568 5.5568 5.6177 5.6177 9.8728 9.8728 9.9555 9.9555 10.0488 10.0488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9763 0.0533 0.0533 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8198 0.0760 ( 9485 PWs) bands (ev): -69.5253 -69.5253 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6157 -19.6157 -19.3753 -19.3753 -19.3095 -19.3095 -19.2758 -19.2758 -19.1783 -19.1783 -19.1494 -19.1494 -16.5871 -16.5871 -16.2357 -16.2357 -16.2247 -16.2247 -2.5529 -2.5529 -2.4669 -2.4669 -2.4183 -2.4183 -1.8724 -1.8724 -1.5123 -1.5123 -1.4724 -1.4724 -1.3732 -1.3732 -1.2384 -1.2384 -1.1971 -1.1971 -0.4928 -0.4928 -0.3164 -0.3164 -0.2249 -0.2249 -0.1808 -0.1808 -0.0792 -0.0792 0.1361 0.1361 0.2683 0.2683 0.3182 0.3182 0.3946 0.3946 3.4282 3.4282 3.5053 3.5053 3.5547 3.5547 5.5705 5.5705 5.6096 5.6096 9.8977 9.8977 9.9516 9.9516 10.0404 10.0404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9564 0.9564 0.0703 0.0703 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8198 0.2898 ( 9492 PWs) bands (ev): -69.5255 -69.5255 -41.5315 -41.5315 -40.5508 -40.5508 -40.5425 -40.5425 -35.5511 -35.5511 -19.6725 -19.6725 -19.3697 -19.3697 -19.3129 -19.3129 -19.2511 -19.2511 -19.1558 -19.1558 -19.1254 -19.1254 -16.5947 -16.5947 -16.2440 -16.2440 -16.2294 -16.2294 -2.5232 -2.5232 -2.3962 -2.3962 -2.3089 -2.3089 -1.8046 -1.8046 -1.6068 -1.6068 -1.5710 -1.5710 -1.5031 -1.5031 -1.3135 -1.3135 -1.1173 -1.1173 -0.5282 -0.5282 -0.3332 -0.3332 -0.1843 -0.1843 -0.1078 -0.1078 -0.0456 -0.0456 0.0372 0.0372 0.2491 0.2491 0.3320 0.3320 0.3964 0.3964 3.4565 3.4565 3.5006 3.5006 3.5566 3.5566 5.5856 5.5856 5.6643 5.6643 9.9296 9.9296 9.9600 9.9600 10.0240 10.0240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7317 0.7317 0.0968 0.0968 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8198 0.5035 ( 9495 PWs) bands (ev): -69.5256 -69.5256 -41.5315 -41.5315 -40.5508 -40.5508 -40.5426 -40.5426 -35.5512 -35.5512 -19.7146 -19.7146 -19.3706 -19.3706 -19.3283 -19.3283 -19.2026 -19.2026 -19.1411 -19.1411 -19.1151 -19.1151 -16.6017 -16.6017 -16.2507 -16.2507 -16.2351 -16.2351 -2.4618 -2.4618 -2.3149 -2.3149 -2.2419 -2.2419 -1.7103 -1.7103 -1.6534 -1.6534 -1.5892 -1.5892 -1.5303 -1.5303 -1.4539 -1.4539 -1.1577 -1.1577 -0.4967 -0.4967 -0.4150 -0.4150 -0.2740 -0.2740 -0.1715 -0.1715 -0.0113 -0.0113 0.1133 0.1133 0.2110 0.2110 0.3546 0.3546 0.4008 0.4008 3.4745 3.4745 3.5109 3.5109 3.5656 3.5656 5.6322 5.6322 5.6856 5.6856 9.9458 9.9458 9.9753 9.9753 9.9980 9.9980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4207 0.4207 0.0478 0.0478 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8198-0.5653 ( 9510 PWs) bands (ev): -69.5262 -69.5262 -41.5316 -41.5316 -40.5508 -40.5508 -40.5427 -40.5427 -35.5512 -35.5512 -19.7106 -19.7106 -19.3627 -19.3627 -19.3484 -19.3484 -19.1664 -19.1664 -19.1493 -19.1493 -19.1359 -19.1359 -16.6011 -16.6011 -16.2487 -16.2487 -16.2364 -16.2364 -2.3950 -2.3950 -2.3712 -2.3712 -2.2928 -2.2928 -1.6891 -1.6891 -1.6040 -1.6040 -1.5252 -1.5252 -1.5093 -1.5093 -1.4795 -1.4795 -1.1476 -1.1476 -0.5021 -0.5021 -0.4125 -0.4125 -0.3258 -0.3258 -0.2467 -0.2467 -0.0058 -0.0058 0.1007 0.1007 0.2164 0.2164 0.3664 0.3664 0.3873 0.3873 3.4756 3.4756 3.5190 3.5190 3.5655 3.5655 5.6494 5.6494 5.6696 5.6696 9.9394 9.9394 9.9628 9.9628 10.0024 10.0024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4007 0.4007 0.0268 0.0268 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8198-0.3516 ( 9496 PWs) bands (ev): -69.5257 -69.5257 -41.5315 -41.5315 -40.5508 -40.5508 -40.5426 -40.5426 -35.5511 -35.5511 -19.6632 -19.6632 -19.3709 -19.3709 -19.3316 -19.3316 -19.2205 -19.2205 -19.1764 -19.1764 -19.1272 -19.1272 -16.5940 -16.5940 -16.2440 -16.2440 -16.2280 -16.2280 -2.5125 -2.5125 -2.4442 -2.4442 -2.2715 -2.2715 -1.7362 -1.7362 -1.6841 -1.6841 -1.4906 -1.4906 -1.4178 -1.4178 -1.3439 -1.3439 -1.1098 -1.1098 -0.4235 -0.4235 -0.3641 -0.3641 -0.2357 -0.2357 -0.2017 -0.2017 -0.1358 -0.1358 0.0262 0.0262 0.2152 0.2152 0.3534 0.3534 0.3801 0.3801 3.4773 3.4773 3.5019 3.5019 3.5647 3.5647 5.5993 5.5993 5.6498 5.6498 9.9120 9.9120 9.9614 9.9614 9.9997 9.9997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3726 0.3726 0.0885 0.0885 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8198-0.1378 ( 9478 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6106 -19.6106 -19.3564 -19.3564 -19.3395 -19.3395 -19.2693 -19.2693 -19.1865 -19.1865 -19.1428 -19.1428 -16.5870 -16.5870 -16.2377 -16.2377 -16.2219 -16.2219 -2.5795 -2.5795 -2.4749 -2.4749 -2.3654 -2.3654 -1.8250 -1.8250 -1.6432 -1.6432 -1.4103 -1.4103 -1.3130 -1.3130 -1.2350 -1.2350 -1.1970 -1.1970 -0.4538 -0.4538 -0.3546 -0.3546 -0.2539 -0.2539 -0.1476 -0.1476 -0.0642 -0.0642 0.0614 0.0614 0.2092 0.2092 0.3293 0.3293 0.4031 0.4031 3.4456 3.4456 3.4928 3.4928 3.5651 3.5651 5.5796 5.5796 5.6038 5.6038 9.8813 9.8813 9.9752 9.9752 10.0103 10.0103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8592 0.8592 0.1597 0.1597 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6200 0.0000 ( 9478 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5506 -40.5506 -40.5425 -40.5425 -35.5511 -35.5511 -19.6580 -19.6580 -19.3597 -19.3597 -19.3420 -19.3420 -19.2453 -19.2453 -19.1765 -19.1765 -19.1101 -19.1101 -16.5930 -16.5930 -16.2426 -16.2426 -16.2278 -16.2278 -2.5399 -2.5399 -2.3778 -2.3778 -2.3577 -2.3577 -1.7124 -1.7124 -1.6848 -1.6848 -1.5590 -1.5590 -1.4388 -1.4388 -1.2871 -1.2871 -1.2114 -1.2114 -0.4326 -0.4326 -0.3467 -0.3467 -0.2589 -0.2589 -0.1614 -0.1614 -0.1410 -0.1410 0.1322 0.1322 0.2892 0.2892 0.3496 0.3496 0.4248 0.4248 3.4662 3.4662 3.4942 3.4942 3.5537 3.5537 5.5872 5.5872 5.6535 5.6535 9.9278 9.9278 9.9570 9.9570 9.9872 9.9872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5725 0.5725 0.1464 0.1464 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6200 0.2138 ( 9479 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6536 -19.6536 -19.3795 -19.3795 -19.3517 -19.3517 -19.2116 -19.2116 -19.1616 -19.1616 -19.1328 -19.1328 -16.5935 -16.5935 -16.2440 -16.2440 -16.2268 -16.2268 -2.5235 -2.5235 -2.4474 -2.4474 -2.2960 -2.2960 -1.7753 -1.7753 -1.6334 -1.6334 -1.4794 -1.4794 -1.4330 -1.4330 -1.3153 -1.3153 -1.2388 -1.2388 -0.4540 -0.4540 -0.3232 -0.3232 -0.2314 -0.2314 -0.1706 -0.1706 -0.0498 -0.0498 -0.0096 -0.0096 0.2934 0.2934 0.3630 0.3630 0.3872 0.3872 3.4638 3.4638 3.5067 3.5067 3.5555 3.5555 5.6081 5.6081 5.6345 5.6345 9.9054 9.9054 9.9631 9.9631 9.9967 9.9967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6146 0.6146 0.0641 0.0641 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6200 0.4275 ( 9496 PWs) bands (ev): -69.5257 -69.5257 -41.5315 -41.5315 -40.5508 -40.5508 -40.5425 -40.5425 -35.5511 -35.5511 -19.6605 -19.6605 -19.3768 -19.3768 -19.3316 -19.3316 -19.2216 -19.2216 -19.1732 -19.1732 -19.1264 -19.1264 -16.5938 -16.5938 -16.2438 -16.2438 -16.2279 -16.2279 -2.5357 -2.5357 -2.3768 -2.3768 -2.3373 -2.3373 -1.7778 -1.7778 -1.6147 -1.6147 -1.5312 -1.5312 -1.3974 -1.3974 -1.3222 -1.3222 -1.1503 -1.1503 -0.4632 -0.4632 -0.2997 -0.2997 -0.2793 -0.2793 -0.2043 -0.2043 -0.1122 -0.1122 0.0605 0.0605 0.2279 0.2279 0.3537 0.3537 0.3829 0.3829 3.4569 3.4569 3.5170 3.5170 3.5621 3.5621 5.5998 5.5998 5.6441 5.6441 9.9057 9.9057 9.9524 9.9524 10.0083 10.0083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7256 0.7256 0.0310 0.0310 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6200-0.6413 ( 9496 PWs) bands (ev): -69.5257 -69.5257 -41.5315 -41.5315 -40.5508 -40.5508 -40.5426 -40.5426 -35.5511 -35.5511 -19.6632 -19.6632 -19.3709 -19.3709 -19.3316 -19.3316 -19.2205 -19.2205 -19.1764 -19.1764 -19.1272 -19.1272 -16.5940 -16.5940 -16.2440 -16.2440 -16.2280 -16.2280 -2.5125 -2.5125 -2.4442 -2.4442 -2.2715 -2.2715 -1.7362 -1.7362 -1.6841 -1.6841 -1.4906 -1.4906 -1.4178 -1.4178 -1.3439 -1.3439 -1.1098 -1.1098 -0.4235 -0.4235 -0.3641 -0.3641 -0.2357 -0.2357 -0.2017 -0.2017 -0.1358 -0.1358 0.0262 0.0262 0.2152 0.2152 0.3534 0.3534 0.3801 0.3801 3.4773 3.4773 3.5019 3.5019 3.5647 3.5647 5.5993 5.5993 5.6498 5.6498 9.9120 9.9120 9.9614 9.9614 9.9997 9.9997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3726 0.3726 0.0885 0.0885 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6200-0.4275 ( 9496 PWs) bands (ev): -69.5257 -69.5257 -41.5315 -41.5315 -40.5508 -40.5508 -40.5425 -40.5425 -35.5511 -35.5511 -19.6605 -19.6605 -19.3768 -19.3768 -19.3316 -19.3316 -19.2216 -19.2216 -19.1732 -19.1732 -19.1264 -19.1264 -16.5938 -16.5938 -16.2438 -16.2438 -16.2279 -16.2279 -2.5357 -2.5357 -2.3768 -2.3768 -2.3373 -2.3373 -1.7778 -1.7778 -1.6147 -1.6147 -1.5312 -1.5312 -1.3974 -1.3974 -1.3222 -1.3222 -1.1503 -1.1503 -0.4632 -0.4632 -0.2997 -0.2997 -0.2793 -0.2793 -0.2044 -0.2044 -0.1122 -0.1122 0.0605 0.0605 0.2279 0.2279 0.3537 0.3537 0.3829 0.3829 3.4569 3.4569 3.5170 3.5170 3.5621 3.5621 5.5998 5.5998 5.6441 5.6441 9.9057 9.9057 9.9524 9.9524 10.0083 10.0083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7256 0.7256 0.0309 0.0309 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6200-0.2138 ( 9479 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6621 -19.6621 -19.3527 -19.3527 -19.3339 -19.3339 -19.2435 -19.2435 -19.1952 -19.1952 -19.1036 -19.1036 -16.5931 -16.5931 -16.2416 -16.2416 -16.2293 -16.2293 -2.5169 -2.5169 -2.4485 -2.4485 -2.2729 -2.2729 -1.8607 -1.8607 -1.6514 -1.6514 -1.5202 -1.5202 -1.3800 -1.3800 -1.2198 -1.2198 -1.2085 -1.2085 -0.4955 -0.4955 -0.4217 -0.4217 -0.2656 -0.2656 -0.1276 -0.1276 -0.0394 -0.0394 0.0573 0.0573 0.2689 0.2689 0.3502 0.3502 0.4185 0.4185 3.4523 3.4523 3.5006 3.5006 3.5682 3.5682 5.5845 5.5845 5.6551 5.6551 9.9165 9.9165 9.9396 9.9396 10.0108 10.0108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7884 0.7884 0.0962 0.0962 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4202-0.0760 ( 9467 PWs) bands (ev): -69.5245 -69.5245 -41.5313 -41.5313 -40.5506 -40.5506 -40.5423 -40.5423 -35.5511 -35.5511 -19.7074 -19.7074 -19.3739 -19.3739 -19.3138 -19.3138 -19.2494 -19.2494 -19.1471 -19.1471 -19.0830 -19.0830 -16.6002 -16.6002 -16.2480 -16.2480 -16.2354 -16.2354 -2.4695 -2.4695 -2.3333 -2.3333 -2.2713 -2.2713 -1.8346 -1.8346 -1.6855 -1.6855 -1.6105 -1.6105 -1.5101 -1.5101 -1.3102 -1.3102 -1.2584 -1.2584 -0.6049 -0.6049 -0.3541 -0.3541 -0.2214 -0.2214 -0.0699 -0.0699 -0.0383 -0.0383 0.1479 0.1479 0.3312 0.3312 0.3649 0.3649 0.4433 0.4433 3.4535 3.4535 3.4980 3.4980 3.5562 3.5562 5.6021 5.6021 5.7012 5.7012 9.9288 9.9288 9.9653 9.9653 10.0073 10.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7728 0.7728 0.1145 0.1145 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4202 0.1378 ( 9481 PWs) bands (ev): -69.5252 -69.5252 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6684 -19.6684 -19.3693 -19.3693 -19.3270 -19.3270 -19.2351 -19.2351 -19.1767 -19.1767 -19.1122 -19.1122 -16.5939 -16.5939 -16.2431 -16.2431 -16.2291 -16.2291 -2.5128 -2.5128 -2.3915 -2.3915 -2.3683 -2.3683 -1.8430 -1.8430 -1.6106 -1.6106 -1.5735 -1.5735 -1.4147 -1.4147 -1.2974 -1.2974 -1.2367 -1.2367 -0.5407 -0.5407 -0.3182 -0.3182 -0.1415 -0.1415 -0.1303 -0.1303 -0.0477 -0.0477 0.0600 0.0600 0.2954 0.2954 0.3909 0.3909 0.4119 0.4119 3.4449 3.4449 3.4987 3.4987 3.5455 3.5455 5.5786 5.5786 5.6637 5.6637 9.9125 9.9125 9.9676 9.9676 10.0199 10.0199 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8647 0.8647 0.1097 0.1097 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4202 0.3516 ( 9490 PWs) bands (ev): -69.5256 -69.5256 -41.5315 -41.5315 -40.5508 -40.5508 -40.5425 -40.5425 -35.5511 -35.5511 -19.6182 -19.6182 -19.3600 -19.3600 -19.3436 -19.3436 -19.2297 -19.2297 -19.1933 -19.1933 -19.1593 -19.1593 -16.5870 -16.5870 -16.2342 -16.2342 -16.2262 -16.2262 -2.5444 -2.5444 -2.4609 -2.4609 -2.4310 -2.4310 -1.9084 -1.9084 -1.5192 -1.5192 -1.4390 -1.4390 -1.3534 -1.3534 -1.2320 -1.2320 -1.1837 -1.1837 -0.5503 -0.5503 -0.3586 -0.3586 -0.2331 -0.2331 -0.1122 -0.1122 -0.0223 -0.0223 0.1180 0.1180 0.2452 0.2452 0.3227 0.3227 0.3799 0.3799 3.4196 3.4196 3.5093 3.5093 3.5577 3.5577 5.5568 5.5568 5.6177 5.6177 9.8728 9.8728 9.9555 9.9555 10.0488 10.0488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9763 0.0533 0.0533 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4202-0.7173 ( 9478 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6113 -19.6113 -19.3621 -19.3621 -19.3230 -19.3230 -19.2794 -19.2794 -19.1912 -19.1912 -19.1382 -19.1382 -16.5869 -16.5869 -16.2370 -16.2370 -16.2226 -16.2226 -2.5805 -2.5805 -2.4899 -2.4899 -2.3371 -2.3371 -1.8506 -1.8506 -1.6271 -1.6271 -1.4190 -1.4190 -1.2883 -1.2883 -1.2421 -1.2421 -1.2237 -1.2237 -0.4319 -0.4319 -0.3501 -0.3501 -0.2808 -0.2808 -0.1076 -0.1076 -0.0717 -0.0717 0.0608 0.0608 0.2241 0.2241 0.3393 0.3393 0.3601 0.3601 3.4417 3.4417 3.5075 3.5075 3.5580 3.5580 5.5532 5.5532 5.6280 5.6280 9.9044 9.9044 9.9285 9.9285 10.0341 10.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8905 0.8905 0.0603 0.0603 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4202-0.5035 ( 9479 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6536 -19.6536 -19.3795 -19.3795 -19.3517 -19.3517 -19.2116 -19.2116 -19.1616 -19.1616 -19.1328 -19.1328 -16.5935 -16.5935 -16.2440 -16.2440 -16.2268 -16.2268 -2.5235 -2.5235 -2.4474 -2.4474 -2.2960 -2.2960 -1.7753 -1.7753 -1.6334 -1.6334 -1.4794 -1.4794 -1.4330 -1.4330 -1.3153 -1.3153 -1.2388 -1.2388 -0.4540 -0.4540 -0.3232 -0.3232 -0.2315 -0.2315 -0.1706 -0.1706 -0.0498 -0.0498 -0.0096 -0.0096 0.2934 0.2934 0.3630 0.3630 0.3872 0.3872 3.4638 3.4638 3.5067 3.5067 3.5555 3.5555 5.6081 5.6081 5.6345 5.6345 9.9054 9.9054 9.9631 9.9631 9.9967 9.9967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6147 0.6147 0.0641 0.0641 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4202-0.2898 ( 9482 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5424 -40.5424 -35.5511 -35.5511 -19.7005 -19.7005 -19.3758 -19.3758 -19.3494 -19.3494 -19.2036 -19.2036 -19.1374 -19.1374 -19.1091 -19.1091 -16.5998 -16.5998 -16.2470 -16.2470 -16.2358 -16.2358 -2.4026 -2.4026 -2.3738 -2.3738 -2.3382 -2.3382 -1.8449 -1.8449 -1.6606 -1.6606 -1.5070 -1.5070 -1.4494 -1.4494 -1.3174 -1.3174 -1.2859 -1.2859 -0.6236 -0.6236 -0.4391 -0.4391 -0.2331 -0.2331 -0.0589 -0.0589 -0.0090 -0.0090 0.1088 0.1088 0.3282 0.3282 0.3655 0.3655 0.4205 0.4205 3.4438 3.4438 3.5111 3.5111 3.5675 3.5675 5.6152 5.6152 5.6811 5.6811 9.9085 9.9085 9.9430 9.9430 10.0221 10.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8741 0.8741 0.0470 0.0470 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3306 0.2280 ( 9484 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.7323 -19.7323 -19.3867 -19.3867 -19.3485 -19.3485 -19.2008 -19.2008 -19.1204 -19.1204 -19.0727 -19.0727 -16.6064 -16.6064 -16.2548 -16.2548 -16.2391 -16.2391 -2.3461 -2.3461 -2.3301 -2.3301 -2.2449 -2.2449 -1.7781 -1.7781 -1.7737 -1.7737 -1.5503 -1.5503 -1.4719 -1.4719 -1.3733 -1.3733 -1.3134 -1.3134 -0.7327 -0.7327 -0.4958 -0.4958 -0.2946 -0.2946 -0.0147 -0.0147 0.0556 0.0556 0.2049 0.2049 0.3140 0.3140 0.3577 0.3577 0.4522 0.4522 3.4511 3.4511 3.5005 3.5005 3.5819 3.5819 5.6432 5.6432 5.7144 5.7144 9.9201 9.9201 9.9360 9.9360 10.0193 10.0193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8019 0.8019 0.0974 0.0974 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3306 0.4418 ( 9498 PWs) bands (ev): -69.5258 -69.5258 -41.5315 -41.5315 -40.5508 -40.5508 -40.5426 -40.5426 -35.5511 -35.5511 -19.6991 -19.6991 -19.3833 -19.3833 -19.3381 -19.3381 -19.2197 -19.2197 -19.1383 -19.1383 -19.0971 -19.0971 -16.5999 -16.5999 -16.2482 -16.2482 -16.2346 -16.2346 -2.4119 -2.4119 -2.3881 -2.3881 -2.3225 -2.3225 -1.7774 -1.7774 -1.6433 -1.6433 -1.5496 -1.5496 -1.4548 -1.4548 -1.3704 -1.3704 -1.3004 -1.3004 -0.6048 -0.6048 -0.3544 -0.3544 -0.2693 -0.2693 -0.1012 -0.1012 -0.0096 -0.0096 0.0995 0.0995 0.3299 0.3299 0.3766 0.3766 0.4315 0.4315 3.4546 3.4546 3.5013 3.5013 3.5600 3.5600 5.6314 5.6314 5.6688 5.6688 9.9332 9.9332 9.9537 9.9537 10.0040 10.0040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7581 0.7581 0.0923 0.0923 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3306 0.6555 ( 9485 PWs) bands (ev): -69.5253 -69.5253 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6157 -19.6157 -19.3753 -19.3753 -19.3095 -19.3095 -19.2758 -19.2758 -19.1783 -19.1783 -19.1494 -19.1494 -16.5871 -16.5871 -16.2357 -16.2357 -16.2247 -16.2247 -2.5529 -2.5529 -2.4669 -2.4669 -2.4183 -2.4183 -1.8724 -1.8724 -1.5123 -1.5123 -1.4724 -1.4724 -1.3732 -1.3732 -1.2384 -1.2384 -1.1971 -1.1971 -0.4928 -0.4928 -0.3164 -0.3164 -0.2249 -0.2249 -0.1808 -0.1808 -0.0792 -0.0792 0.1361 0.1361 0.2683 0.2683 0.3182 0.3182 0.3946 0.3946 3.4282 3.4282 3.5053 3.5053 3.5547 3.5547 5.5705 5.5705 5.6096 5.6096 9.8977 9.8977 9.9516 9.9516 10.0404 10.0404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9564 0.9564 0.0703 0.0703 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3306-0.4133 ( 9478 PWs) bands (ev): -69.5252 -69.5252 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.5541 -19.5541 -19.3718 -19.3718 -19.3287 -19.3287 -19.2793 -19.2793 -19.2056 -19.2056 -19.1785 -19.1785 -16.5808 -16.5808 -16.2301 -16.2301 -16.2191 -16.2191 -2.6096 -2.6096 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(ev): -69.5258 -69.5258 -41.5315 -41.5315 -40.5508 -40.5508 -40.5426 -40.5426 -35.5511 -35.5511 -19.7025 -19.7025 -19.3743 -19.3743 -19.3425 -19.3425 -19.1993 -19.1993 -19.1615 -19.1615 -19.0959 -19.0959 -16.5997 -16.5997 -16.2473 -16.2473 -16.2354 -16.2354 -2.4117 -2.4117 -2.3649 -2.3649 -2.3281 -2.3281 -1.7975 -1.7975 -1.6769 -1.6769 -1.5901 -1.5901 -1.4725 -1.4725 -1.2990 -1.2990 -1.2563 -1.2563 -0.5616 -0.5616 -0.4687 -0.4687 -0.2764 -0.2764 -0.0842 -0.0842 0.0054 0.0054 0.1692 0.1692 0.3107 0.3107 0.3495 0.3495 0.4341 0.4341 3.4568 3.4568 3.4895 3.4895 3.5707 3.5707 5.6175 5.6175 5.6731 5.6731 9.9130 9.9130 9.9667 9.9667 10.0039 10.0039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-0.1078 -0.1078 -0.0456 -0.0456 0.0372 0.0372 0.2491 0.2491 0.3320 0.3320 0.3964 0.3964 3.4565 3.4565 3.5006 3.5006 3.5566 3.5566 5.5856 5.5856 5.6643 5.6643 9.9296 9.9296 9.9600 9.9600 10.0240 10.0240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7317 0.7317 0.0968 0.0968 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5304-0.4893 ( 9485 PWs) bands (ev): -69.5253 -69.5253 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6227 -19.6227 -19.3573 -19.3573 -19.3344 -19.3344 -19.2398 -19.2398 -19.1819 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5304-0.2756 ( 9478 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6106 -19.6106 -19.3564 -19.3564 -19.3395 -19.3395 -19.2693 -19.2693 -19.1865 -19.1865 -19.1428 -19.1428 -16.5870 -16.5870 -16.2377 -16.2377 -16.2219 -16.2219 -2.5796 -2.5796 -2.4749 -2.4749 -2.3654 -2.3654 -1.8250 -1.8250 -1.6432 -1.6432 -1.4103 -1.4103 -1.3130 -1.3130 -1.2350 -1.2350 -1.1970 -1.1970 -0.4538 -0.4538 -0.3546 -0.3546 -0.2539 -0.2539 -0.1476 -0.1476 -0.0642 -0.0642 0.0614 0.0614 0.2092 0.2092 0.3293 0.3293 0.4031 0.4031 3.4456 3.4456 3.4928 3.4928 3.5651 3.5651 5.5796 5.5796 5.6038 5.6038 9.8813 9.8813 9.9752 9.9752 10.0103 10.0103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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9.9549 9.9890 9.9890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5632 0.5632 0.1476 0.1476 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7302 0.0760 ( 9485 PWs) bands (ev): -69.5253 -69.5253 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6226 -19.6226 -19.3497 -19.3497 -19.3182 -19.3182 -19.2766 -19.2766 -19.1828 -19.1828 -19.1543 -19.1543 -16.5870 -16.5870 -16.2346 -16.2346 -16.2257 -16.2257 -2.5461 -2.5461 -2.4521 -2.4521 -2.4296 -2.4296 -1.8727 -1.8727 -1.6244 -1.6244 -1.3914 -1.3914 -1.3832 -1.3832 -1.2173 -1.2173 -1.1674 -1.1674 -0.4747 -0.4747 -0.4150 -0.4150 -0.2361 -0.2361 -0.1409 -0.1409 -0.0384 -0.0384 0.1712 0.1712 0.2253 0.2253 0.3222 0.3222 0.3909 0.3909 3.4276 3.4276 3.4938 3.4938 3.5651 3.5651 5.5643 5.5643 5.6093 5.6093 9.8813 9.8813 9.9619 9.9619 10.0415 10.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9581 0.9581 0.1498 0.1498 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7302 0.2898 ( 9492 PWs) bands (ev): -69.5255 -69.5255 -41.5315 -41.5315 -40.5508 -40.5508 -40.5425 -40.5425 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4207 0.4207 0.0478 0.0478 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7302-0.5653 ( 9510 PWs) bands (ev): -69.5262 -69.5262 -41.5316 -41.5316 -40.5508 -40.5508 -40.5427 -40.5427 -35.5512 -35.5512 -19.7106 -19.7106 -19.3627 -19.3627 -19.3484 -19.3484 -19.1664 -19.1664 -19.1493 -19.1493 -19.1359 -19.1359 -16.6011 -16.6011 -16.2487 -16.2487 -16.2364 -16.2364 -2.3950 -2.3950 -2.3712 -2.3712 -2.2928 -2.2928 -1.6891 -1.6891 -1.6040 -1.6040 -1.5252 -1.5252 -1.5093 -1.5093 -1.4795 -1.4795 -1.1476 -1.1476 -0.5021 -0.5021 -0.4125 -0.4125 -0.3258 -0.3258 -0.2467 -0.2467 -0.0058 -0.0058 0.1007 0.1007 0.2164 0.2164 0.3664 0.3664 0.3873 0.3873 3.4756 3.4756 3.5190 3.5190 3.5655 3.5655 5.6494 5.6494 5.6696 5.6696 9.9394 9.9394 9.9628 9.9628 10.0024 10.0024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4007 0.4007 0.0268 0.0268 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7302-0.3516 ( 9496 PWs) bands (ev): -69.5257 -69.5257 -41.5315 -41.5315 -40.5508 -40.5508 -40.5426 -40.5426 -35.5511 -35.5511 -19.6632 -19.6632 -19.3709 -19.3709 -19.3316 -19.3316 -19.2205 -19.2205 -19.1764 -19.1764 -19.1272 -19.1272 -16.5940 -16.5940 -16.2440 -16.2440 -16.2280 -16.2280 -2.5125 -2.5125 -2.4442 -2.4442 -2.2715 -2.2715 -1.7362 -1.7362 -1.6841 -1.6841 -1.4906 -1.4906 -1.4178 -1.4178 -1.3439 -1.3439 -1.1098 -1.1098 -0.4235 -0.4235 -0.3640 -0.3640 -0.2357 -0.2357 -0.2017 -0.2017 -0.1358 -0.1358 0.0262 0.0262 0.2152 0.2152 0.3534 0.3534 0.3801 0.3801 3.4773 3.4773 3.5019 3.5019 3.5647 3.5647 5.5993 5.5993 5.6498 5.6498 9.9120 9.9120 9.9614 9.9614 9.9997 9.9997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3726 0.3726 0.0885 0.0885 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7302-0.1378 ( 9478 PWs) bands (ev): -69.5251 -69.5251 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6113 -19.6113 -19.3621 -19.3621 -19.3230 -19.3230 -19.2794 -19.2794 -19.1912 -19.1912 -19.1382 -19.1382 -16.5869 -16.5869 -16.2370 -16.2370 -16.2226 -16.2226 -2.5805 -2.5805 -2.4899 -2.4899 -2.3370 -2.3370 -1.8506 -1.8506 -1.6271 -1.6271 -1.4190 -1.4190 -1.2883 -1.2883 -1.2421 -1.2421 -1.2236 -1.2236 -0.4319 -0.4319 -0.3501 -0.3501 -0.2808 -0.2808 -0.1076 -0.1076 -0.0717 -0.0717 0.0608 0.0608 0.2241 0.2241 0.3393 0.3393 0.3601 0.3601 3.4417 3.4417 3.5075 3.5075 3.5580 3.5580 5.5532 5.5532 5.6280 5.6280 9.9044 9.9044 9.9285 9.9285 10.0341 10.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8904 0.8904 0.0603 0.0603 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2688 0.4560 ( 9478 PWs) bands (ev): -69.5252 -69.5252 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.5541 -19.5541 -19.3718 -19.3718 -19.3287 -19.3287 -19.2793 -19.2793 -19.2056 -19.2056 -19.1785 -19.1785 -16.5808 -16.5808 -16.2301 -16.2301 -16.2191 -16.2191 -2.6096 -2.6096 -2.5026 -2.5026 -2.4661 -2.4661 -1.9395 -1.9395 -1.4002 -1.4002 -1.3802 -1.3802 -1.3031 -1.3031 -1.2063 -1.2063 -1.1873 -1.1873 -0.5474 -0.5474 -0.4042 -0.4042 -0.1936 -0.1936 -0.1416 -0.1416 0.0285 0.0285 0.1608 0.1608 0.2092 0.2092 0.2601 0.2601 0.3653 0.3653 3.3998 3.3998 3.5018 3.5018 3.5661 3.5661 5.5272 5.5272 5.5896 5.5896 9.8601 9.8601 9.9519 9.9520 10.0689 10.0689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9943 0.0893 0.0893 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2688 0.6697 ( 9485 PWs) bands (ev): -69.5253 -69.5253 -41.5314 -41.5314 -40.5507 -40.5507 -40.5425 -40.5425 -35.5511 -35.5511 -19.6227 -19.6227 -19.3573 -19.3573 -19.3344 -19.3344 -19.2398 -19.2398 -19.1819 -19.1819 -19.1673 -19.1673 -16.5875 -16.5875 -16.2361 -16.2361 -16.2251 -16.2251 -2.5386 -2.5386 -2.4622 -2.4622 -2.4186 -2.4186 -1.8676 -1.8676 -1.5403 -1.5403 -1.4160 -1.4160 -1.3582 -1.3582 -1.3057 -1.3057 -1.1221 -1.1221 -0.4616 -0.4616 -0.3365 -0.3365 -0.2639 -0.2639 -0.2003 -0.2003 -0.0070 -0.0070 0.0875 0.0875 0.1991 0.1991 0.3202 0.3202 0.3702 0.3702 3.4337 3.4337 3.5110 3.5110 3.5613 3.5613 5.5680 5.5680 5.6144 5.6144 9.8904 9.8904 9.9511 9.9511 10.0461 10.0461 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9360 0.9360 0.0475 0.0475 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2688 0.8835 ( 9510 PWs) bands (ev): -69.5262 -69.5262 -41.5316 -41.5316 -40.5508 -40.5508 -40.5427 -40.5427 -35.5512 -35.5512 -19.7106 -19.7106 -19.3627 -19.3627 -19.3484 -19.3484 -19.1664 -19.1664 -19.1493 -19.1493 -19.1359 -19.1359 -16.6011 -16.6011 -16.2487 -16.2487 -16.2364 -16.2364 -2.3950 -2.3950 -2.3712 -2.3712 -2.2928 -2.2928 -1.6891 -1.6891 -1.6040 -1.6040 -1.5252 -1.5252 -1.5093 -1.5093 -1.4795 -1.4795 -1.1476 -1.1476 -0.5021 -0.5021 -0.4125 -0.4125 -0.3258 -0.3258 -0.2467 -0.2467 -0.0058 -0.0058 0.1007 0.1007 0.2164 0.2164 0.3664 0.3664 0.3873 0.3873 3.4756 3.4756 3.5190 3.5190 3.5655 3.5655 5.6494 5.6494 5.6696 5.6696 9.9394 9.9394 9.9628 9.9628 10.0024 10.0024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4007 0.4007 0.0268 0.0268 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2688-0.1854 ( 9506 PWs) bands (ev): -69.5262 -69.5262 -41.5315 -41.5315 -40.5507 -40.5507 -40.5427 -40.5427 -35.5512 -35.5512 -19.7450 -19.7450 -19.3669 -19.3669 -19.3536 -19.3536 -19.1544 -19.1544 -19.1225 -19.1225 -19.1161 -19.1161 -16.6080 -16.6080 -16.2553 -16.2553 -16.2418 -16.2418 -2.3189 -2.3189 -2.3187 -2.3187 -2.2061 -2.2061 -1.6391 -1.6391 -1.6374 -1.6374 -1.5574 -1.5574 -1.5146 -1.5146 -1.4979 -1.4979 -1.2809 -1.2809 -0.5887 -0.5887 -0.4673 -0.4673 -0.3548 -0.3548 -0.3514 -0.3514 0.1236 0.1236 0.1474 0.1474 0.2041 0.2041 0.3761 0.3761 0.3974 0.3974 3.4681 3.4681 3.5369 3.5369 3.5779 3.5779 5.6969 5.6969 5.6971 5.6971 9.9426 9.9426 9.9795 9.9795 9.9913 9.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5385 0.5385 0.0074 0.0074 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4702 ev ! total energy = -539.37911130 Ry Harris-Foulkes estimate = -539.37911130 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -339.65190105 Ry hartree contribution = 196.17559073 Ry xc contribution = -89.14546376 Ry ewald contribution = -306.75570630 Ry smearing contrib. (-TS) = -0.00163091 Ry convergence has been achieved in 20 iterations Writing output data file CaCrF6.save init_run : 10.78s CPU 11.08s WALL ( 1 calls) electrons : 671.11s CPU 684.69s WALL ( 1 calls) Called by init_run: wfcinit : 10.50s CPU 10.69s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 575.88s CPU 587.99s WALL ( 20 calls) sum_band : 93.94s CPU 95.00s WALL ( 20 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 21 calls) v_h : 0.01s CPU 0.01s WALL ( 21 calls) v_xc : 0.10s CPU 0.10s WALL ( 21 calls) newd : 1.08s CPU 1.11s WALL ( 21 calls) mix_rho : 0.10s CPU 0.10s WALL ( 20 calls) Called by c_bands: init_us_2 : 2.06s CPU 2.23s WALL ( 4592 calls) cegterg : 555.84s CPU 560.66s WALL ( 2240 calls) Called by sum_band: sum_band:bec : 4.24s CPU 4.23s WALL ( 2240 calls) addusdens : 0.77s CPU 0.78s WALL ( 20 calls) Called by *egterg: h_psi : 394.61s CPU 398.41s WALL ( 9486 calls) s_psi : 14.74s CPU 14.57s WALL ( 9486 calls) g_psi : 0.82s CPU 0.80s WALL ( 7134 calls) cdiaghg : 89.06s CPU 90.26s WALL ( 9374 calls) cegterg:over : 19.72s CPU 19.62s WALL ( 7134 calls) cegterg:upda : 17.12s CPU 17.04s WALL ( 7134 calls) cegterg:last : 6.47s CPU 6.58s WALL ( 2240 calls) cdiaghg:chol : 5.19s CPU 5.29s WALL ( 9374 calls) cdiaghg:inve : 3.55s CPU 3.54s WALL ( 9374 calls) cdiaghg:para : 6.10s CPU 6.16s WALL ( 18748 calls) Called by h_psi: h_psi:vloc : 358.74s CPU 362.28s WALL ( 9486 calls) h_psi:vnl : 34.56s CPU 34.74s WALL ( 9486 calls) add_vuspsi : 16.85s CPU 16.95s WALL ( 9486 calls) General routines calbec : 24.92s CPU 25.00s WALL ( 11726 calls) fft : 0.15s CPU 0.15s WALL ( 395 calls) fftw : 412.54s CPU 416.37s WALL ( 2031908 calls) Parallel routines fft_scatter : 132.81s CPU 133.78s WALL ( 2032303 calls) PWSCF : 11m35.89s CPU 11m59.17s WALL This run was terminated on: 16:46:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=