Program PWSCF v.5.4.0 starts on 22Mar2017 at 4:48:38 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 35 10 2719 1354 209 Max 57 36 11 2725 1382 213 Sum 4035 2535 733 195999 98155 15203 bravais-lattice index = 14 lattice parameter (alat) = 14.2902 a.u. unit-cell volume = 2055.7597 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 14.290234 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.188306 celldm(5)= -0.188306 celldm(6)= -0.623388 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.623388 0.781912 0.000000 ) a(3) = ( -0.188306 -0.390956 0.900941 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.797261 0.554975 ) b(2) = ( 0.000000 1.278916 0.554975 ) b(3) = ( 0.000000 0.000000 1.109951 ) PseudoPot. # 1 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. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 F 7.00 18.99840 F( 1.00) Sb 5.00 121.76000 Sb( 1.00) Rb 9.00 85.46780 Rb( 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= 91 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2774877), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5549755), wk = 0.0100000 k( 4) = ( 0.0000000 0.2557831 0.1109951), wk = 0.0100000 k( 5) = ( 0.0000000 0.2557831 0.3884828), wk = 0.0100000 k( 6) = ( 0.0000000 0.2557831 -0.4439804), wk = 0.0100000 k( 7) = ( 0.0000000 0.2557831 -0.1664926), wk = 0.0100000 k( 8) = ( 0.0000000 0.5115663 0.2219902), wk = 0.0100000 k( 9) = ( 0.0000000 0.5115663 0.4994779), wk = 0.0100000 k( 10) = ( 0.0000000 0.5115663 -0.3329853), wk = 0.0100000 k( 11) = ( 0.0000000 0.5115663 -0.0554975), wk = 0.0100000 k( 12) = ( 0.2000000 0.1594522 0.1109951), wk = 0.0100000 k( 13) = ( 0.2000000 0.1594522 0.3884828), wk = 0.0100000 k( 14) = ( 0.2000000 0.1594522 -0.4439804), wk = 0.0100000 k( 15) = ( 0.2000000 0.1594522 -0.1664926), wk = 0.0100000 k( 16) = ( 0.2000000 0.4152353 0.2219902), wk = 0.0100000 k( 17) = ( 0.2000000 0.4152353 0.4994779), wk = 0.0100000 k( 18) = ( 0.2000000 0.4152353 -0.3329853), wk = 0.0100000 k( 19) = ( 0.2000000 0.4152353 -0.0554975), wk = 0.0100000 k( 20) = ( 0.2000000 0.6710185 0.3329853), wk = 0.0100000 k( 21) = ( 0.2000000 0.6710185 0.6104730), wk = 0.0100000 k( 22) = ( 0.2000000 0.6710185 -0.2219902), wk = 0.0100000 k( 23) = ( 0.2000000 0.6710185 0.0554975), wk = 0.0100000 k( 24) = ( 0.2000000 -0.3521140 -0.1109951), wk = 0.0100000 k( 25) = ( 0.2000000 -0.3521140 0.1664926), wk = 0.0100000 k( 26) = ( 0.2000000 -0.3521140 -0.6659706), wk = 0.0100000 k( 27) = ( 0.2000000 -0.3521140 -0.3884828), wk = 0.0100000 k( 28) = ( 0.2000000 -0.0963309 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.0963309 0.2774877), wk = 0.0200000 k( 30) = ( 0.2000000 -0.0963309 -0.5549755), wk = 0.0200000 k( 31) = ( 0.4000000 0.3189044 0.2219902), wk = 0.0100000 k( 32) = ( 0.4000000 0.3189044 0.4994779), wk = 0.0100000 k( 33) = ( 0.4000000 0.3189044 -0.3329853), wk = 0.0100000 k( 34) = ( 0.4000000 0.3189044 -0.0554975), wk = 0.0100000 k( 35) = ( 0.4000000 0.5746876 0.3329853), wk = 0.0100000 k( 36) = ( 0.4000000 0.5746876 0.6104730), wk = 0.0100000 k( 37) = ( 0.4000000 0.5746876 -0.2219902), wk = 0.0100000 k( 38) = ( 0.4000000 0.5746876 0.0554975), wk = 0.0100000 k( 39) = ( 0.4000000 0.8304707 0.4439804), wk = 0.0100000 k( 40) = ( 0.4000000 0.8304707 0.7214681), wk = 0.0100000 k( 41) = ( 0.4000000 0.8304707 -0.1109951), wk = 0.0100000 k( 42) = ( 0.4000000 0.8304707 0.1664926), wk = 0.0100000 k( 43) = ( 0.4000000 -0.1926618 -0.0000000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.1926618 0.2774877), wk = 0.0200000 k( 45) = ( 0.4000000 -0.1926618 -0.5549755), wk = 0.0200000 k( 46) = ( 0.4000000 0.0631213 0.1109951), wk = 0.0100000 k( 47) = ( 0.4000000 0.0631213 0.3884828), wk = 0.0100000 k( 48) = ( 0.4000000 0.0631213 -0.4439804), wk = 0.0100000 k( 49) = ( 0.4000000 0.0631213 -0.1664926), wk = 0.0100000 k( 50) = ( 0.0000000 -0.2557831 0.1109951), wk = 0.0100000 k( 51) = ( 0.0000000 -0.2557831 0.3884828), wk = 0.0100000 k( 52) = ( 0.0000000 -0.2557831 -0.4439804), wk = 0.0100000 k( 53) = ( 0.0000000 -0.2557831 -0.1664926), wk = 0.0100000 k( 54) = ( 0.0000000 -0.5115663 0.2219902), wk = 0.0100000 k( 55) = ( 0.0000000 -0.5115663 0.4994779), wk = 0.0100000 k( 56) = ( 0.0000000 -0.5115663 -0.3329853), wk = 0.0100000 k( 57) = ( 0.0000000 -0.5115663 -0.0554975), wk = 0.0100000 k( 58) = ( -0.2000000 -0.1594522 0.1109951), wk = 0.0100000 k( 59) = ( -0.2000000 -0.1594522 0.3884828), wk = 0.0100000 k( 60) = ( -0.2000000 -0.1594522 -0.4439804), wk = 0.0100000 k( 61) = ( -0.2000000 -0.1594522 -0.1664926), wk = 0.0100000 k( 62) = ( -0.2000000 -0.4152353 0.2219902), wk = 0.0100000 k( 63) = ( -0.2000000 -0.4152353 0.4994779), wk = 0.0100000 k( 64) = ( -0.2000000 -0.4152353 -0.3329853), wk = 0.0100000 k( 65) = ( -0.2000000 -0.4152353 -0.0554975), wk = 0.0100000 k( 66) = ( -0.2000000 -0.6710185 0.3329853), wk = 0.0100000 k( 67) = ( -0.2000000 -0.6710185 0.6104730), wk = 0.0100000 k( 68) = ( -0.2000000 -0.6710185 -0.2219902), wk = 0.0100000 k( 69) = ( -0.2000000 -0.6710185 0.0554975), wk = 0.0100000 k( 70) = ( -0.2000000 0.3521140 -0.1109951), wk = 0.0100000 k( 71) = ( -0.2000000 0.3521140 0.1664926), wk = 0.0100000 k( 72) = ( -0.2000000 0.3521140 -0.6659706), wk = 0.0100000 k( 73) = ( -0.2000000 0.3521140 -0.3884828), wk = 0.0100000 k( 74) = ( -0.2000000 0.0963309 0.2774877), wk = 0.0200000 k( 75) = ( -0.4000000 -0.3189044 0.2219902), wk = 0.0100000 k( 76) = ( -0.4000000 -0.3189044 0.4994779), wk = 0.0100000 k( 77) = ( -0.4000000 -0.3189044 -0.3329853), wk = 0.0100000 k( 78) = ( -0.4000000 -0.3189044 -0.0554975), wk = 0.0100000 k( 79) = ( -0.4000000 -0.5746876 0.3329853), wk = 0.0100000 k( 80) = ( -0.4000000 -0.5746876 0.6104730), wk = 0.0100000 k( 81) = ( -0.4000000 -0.5746876 -0.2219902), wk = 0.0100000 k( 82) = ( -0.4000000 -0.5746876 0.0554975), wk = 0.0100000 k( 83) = ( -0.4000000 -0.8304707 0.4439804), wk = 0.0100000 k( 84) = ( -0.4000000 -0.8304707 0.7214681), wk = 0.0100000 k( 85) = ( -0.4000000 -0.8304707 -0.1109951), wk = 0.0100000 k( 86) = ( -0.4000000 -0.8304707 0.1664926), wk = 0.0100000 k( 87) = ( -0.4000000 0.1926618 0.2774877), wk = 0.0200000 k( 88) = ( -0.4000000 -0.0631213 0.1109951), wk = 0.0100000 k( 89) = ( -0.4000000 -0.0631213 0.3884828), wk = 0.0100000 k( 90) = ( -0.4000000 -0.0631213 -0.4439804), wk = 0.0100000 k( 91) = ( -0.4000000 -0.0631213 -0.1664926), wk = 0.0100000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0100000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0100000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0100000 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0100000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0100000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0100000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0100000 k( 12) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0100000 k( 13) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0100000 k( 14) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0100000 k( 15) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0100000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0100000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0100000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0100000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0100000 k( 20) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0100000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0100000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0100000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0100000 k( 24) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0100000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0100000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0100000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0100000 k( 28) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0100000 k( 32) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0100000 k( 33) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0100000 k( 34) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0100000 k( 35) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0100000 k( 36) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0100000 k( 37) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0100000 k( 38) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0100000 k( 39) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0100000 k( 40) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0100000 k( 41) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0100000 k( 42) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0100000 k( 43) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0100000 k( 47) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0100000 k( 48) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0100000 k( 49) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0100000 k( 50) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0100000 k( 51) = ( 0.0000000 -0.2000000 0.4500000), wk = 0.0100000 k( 52) = ( 0.0000000 -0.2000000 -0.3000000), wk = 0.0100000 k( 53) = ( 0.0000000 -0.2000000 -0.0500000), wk = 0.0100000 k( 54) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0100000 k( 55) = ( 0.0000000 -0.4000000 0.6500000), wk = 0.0100000 k( 56) = ( 0.0000000 -0.4000000 -0.1000000), wk = 0.0100000 k( 57) = ( 0.0000000 -0.4000000 0.1500000), wk = 0.0100000 k( 58) = ( -0.2000000 -0.0000000 0.2000000), wk = 0.0100000 k( 59) = ( -0.2000000 -0.0000000 0.4500000), wk = 0.0100000 k( 60) = ( -0.2000000 -0.0000000 -0.3000000), wk = 0.0100000 k( 61) = ( -0.2000000 -0.0000000 -0.0500000), wk = 0.0100000 k( 62) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0100000 k( 63) = ( -0.2000000 -0.2000000 0.6500000), wk = 0.0100000 k( 64) = ( -0.2000000 -0.2000000 -0.1000000), wk = 0.0100000 k( 65) = ( -0.2000000 -0.2000000 0.1500000), wk = 0.0100000 k( 66) = ( -0.2000000 -0.4000000 0.6000000), wk = 0.0100000 k( 67) = ( -0.2000000 -0.4000000 0.8500000), wk = 0.0100000 k( 68) = ( -0.2000000 -0.4000000 0.1000000), wk = 0.0100000 k( 69) = ( -0.2000000 -0.4000000 0.3500000), wk = 0.0100000 k( 70) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0100000 k( 71) = ( -0.2000000 0.4000000 0.0500000), wk = 0.0100000 k( 72) = ( -0.2000000 0.4000000 -0.7000000), wk = 0.0100000 k( 73) = ( -0.2000000 0.4000000 -0.4500000), wk = 0.0100000 k( 74) = ( -0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 75) = ( -0.4000000 -0.0000000 0.4000000), wk = 0.0100000 k( 76) = ( -0.4000000 -0.0000000 0.6500000), wk = 0.0100000 k( 77) = ( -0.4000000 -0.0000000 -0.1000000), wk = 0.0100000 k( 78) = ( -0.4000000 -0.0000000 0.1500000), wk = 0.0100000 k( 79) = ( -0.4000000 -0.2000000 0.6000000), wk = 0.0100000 k( 80) = ( -0.4000000 -0.2000000 0.8500000), wk = 0.0100000 k( 81) = ( -0.4000000 -0.2000000 0.1000000), wk = 0.0100000 k( 82) = ( -0.4000000 -0.2000000 0.3500000), wk = 0.0100000 k( 83) = ( -0.4000000 -0.4000000 0.8000000), wk = 0.0100000 k( 84) = ( -0.4000000 -0.4000000 1.0500000), wk = 0.0100000 k( 85) = ( -0.4000000 -0.4000000 0.3000000), wk = 0.0100000 k( 86) = ( -0.4000000 -0.4000000 0.5500000), wk = 0.0100000 k( 87) = ( -0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 88) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0100000 k( 89) = ( -0.4000000 0.2000000 0.4500000), wk = 0.0100000 k( 90) = ( -0.4000000 0.2000000 -0.3000000), wk = 0.0100000 k( 91) = ( -0.4000000 0.2000000 -0.0500000), wk = 0.0100000 Dense grid: 195999 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 98155 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 354, 144) NL pseudopotentials 0.95 Mb ( 177, 352) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2725) G-vector shells 0.01 Mb ( 1300) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.11 Mb ( 354, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.55 Mb ( 352, 2, 144) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 119.97482, renormalised to 120.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 30.9 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 101.3 secs total energy = -770.79648901 Ry Harris-Foulkes estimate = -774.01499709 Ry estimated scf accuracy < 4.07885732 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 2.1 total cpu time spent up to now is 186.9 secs total energy = -768.08760119 Ry Harris-Foulkes estimate = -775.08428091 Ry estimated scf accuracy < 21.11224899 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 2.9 total cpu time spent up to now is 271.8 secs total energy = -772.73875045 Ry Harris-Foulkes estimate = -773.63122754 Ry estimated scf accuracy < 2.50019265 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 2.0 total cpu time spent up to now is 338.2 secs total energy = -772.88670246 Ry Harris-Foulkes estimate = -772.99430551 Ry estimated scf accuracy < 0.51541517 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 1.1 negative rho (up, down): 7.929E-05 0.000E+00 total cpu time spent up to now is 397.8 secs total energy = -772.83368132 Ry Harris-Foulkes estimate = -772.91042004 Ry estimated scf accuracy < 0.28678677 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 2.0 negative rho (up, down): 3.948E-03 0.000E+00 total cpu time spent up to now is 465.7 secs total energy = -772.81244107 Ry Harris-Foulkes estimate = -772.84840367 Ry estimated scf accuracy < 0.07970215 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-05, avg # of iterations = 2.0 negative rho (up, down): 7.527E-03 0.000E+00 total cpu time spent up to now is 537.4 secs total energy = -772.82759614 Ry Harris-Foulkes estimate = -772.82770181 Ry estimated scf accuracy < 0.00162379 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 3.0 negative rho (up, down): 1.394E-02 0.000E+00 total cpu time spent up to now is 637.5 secs total energy = -772.82884773 Ry Harris-Foulkes estimate = -772.82832892 Ry estimated scf accuracy < 0.00031846 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 2.2 negative rho (up, down): 2.138E-02 0.000E+00 total cpu time spent up to now is 726.4 secs total energy = -772.82980017 Ry Harris-Foulkes estimate = -772.82918985 Ry estimated scf accuracy < 0.00022313 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 2.0 negative rho (up, down): 2.052E-04 0.000E+00 total cpu time spent up to now is 813.8 secs total energy = -772.82062486 Ry Harris-Foulkes estimate = -772.83002777 Ry estimated scf accuracy < 0.00027436 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 3.0 total cpu time spent up to now is 931.6 secs total energy = -772.82348004 Ry Harris-Foulkes estimate = -772.82638958 Ry estimated scf accuracy < 0.00014370 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 3.0 negative rho (up, down): 2.966E-04 0.000E+00 total cpu time spent up to now is 1036.5 secs total energy = -772.81949113 Ry Harris-Foulkes estimate = -772.82495760 Ry estimated scf accuracy < 0.00012695 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 3.0 negative rho (up, down): 5.998E-06 0.000E+00 total cpu time spent up to now is 1147.6 secs total energy = -772.82318797 Ry Harris-Foulkes estimate = -772.82275091 Ry estimated scf accuracy < 0.00009178 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1230.1 secs total energy = -772.82362238 Ry Harris-Foulkes estimate = -772.82333635 Ry estimated scf accuracy < 0.00009235 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-08, avg # of iterations = 2.0 negative rho (up, down): 5.381E-03 0.000E+00 total cpu time spent up to now is 1313.3 secs total energy = -772.82009458 Ry Harris-Foulkes estimate = -772.82375578 Ry estimated scf accuracy < 0.00010892 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-08, avg # of iterations = 3.0 negative rho (up, down): 1.407E-01 0.000E+00 total cpu time spent up to now is 1423.8 secs total energy = -772.80097841 Ry Harris-Foulkes estimate = -772.82215002 Ry estimated scf accuracy < 0.00008334 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-08, avg # of iterations = 4.0 negative rho (up, down): 8.457E-02 0.000E+00 total cpu time spent up to now is 1553.2 secs total energy = -772.81808902 Ry Harris-Foulkes estimate = -772.82565666 Ry estimated scf accuracy < 0.00150592 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-08, avg # of iterations = 3.1 negative rho (up, down): 1.542E-02 0.000E+00 total cpu time spent up to now is 1672.9 secs total energy = -772.74307742 Ry Harris-Foulkes estimate = -772.82211123 Ry estimated scf accuracy < 0.00017993 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-08, avg # of iterations = 4.0 negative rho (up, down): 3.217E-02 0.000E+00 total cpu time spent up to now is 1813.2 secs total energy = -772.82956861 Ry Harris-Foulkes estimate = -772.82750768 Ry estimated scf accuracy < 0.00017886 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-08, avg # of iterations = 3.0 negative rho (up, down): 4.618E-02 0.000E+00 total cpu time spent up to now is 1919.9 secs total energy = -772.83142910 Ry Harris-Foulkes estimate = -772.83035342 Ry estimated scf accuracy < 0.00031527 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-08, avg # of iterations = 3.0 negative rho (up, down): 1.346E-03 0.000E+00 total cpu time spent up to now is 2024.8 secs total energy = -772.81349345 Ry Harris-Foulkes estimate = -772.83187526 Ry estimated scf accuracy < 0.00049638 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-08, avg # of iterations = 4.0 total cpu time spent up to now is 2156.8 secs total energy = -772.82002415 Ry Harris-Foulkes estimate = -772.82605090 Ry estimated scf accuracy < 0.00011512 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-08, avg # of iterations = 3.0 negative rho (up, down): 3.571E-05 0.000E+00 total cpu time spent up to now is 2273.1 secs total energy = -772.82319462 Ry Harris-Foulkes estimate = -772.82384806 Ry estimated scf accuracy < 0.00007726 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-08, avg # of iterations = 3.0 negative rho (up, down): 3.503E-04 0.000E+00 total cpu time spent up to now is 2370.3 secs total energy = -772.82259289 Ry Harris-Foulkes estimate = -772.82343117 Ry estimated scf accuracy < 0.00007794 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-08, avg # of iterations = 3.0 negative rho (up, down): 4.305E-04 0.000E+00 total cpu time spent up to now is 2467.0 secs total energy = -772.82288407 Ry Harris-Foulkes estimate = -772.82285417 Ry estimated scf accuracy < 0.00008761 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-08, avg # of iterations = 1.0 negative rho (up, down): 7.057E-03 0.000E+00 total cpu time spent up to now is 2529.8 secs total energy = -772.82114427 Ry Harris-Foulkes estimate = -772.82288566 Ry estimated scf accuracy < 0.00008379 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-08, avg # of iterations = 3.0 negative rho (up, down): 3.795E-03 0.000E+00 total cpu time spent up to now is 2633.5 secs total energy = -772.82220451 Ry Harris-Foulkes estimate = -772.82191056 Ry estimated scf accuracy < 0.00008518 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-08, avg # of iterations = 2.9 negative rho (up, down): 7.163E-04 0.000E+00 total cpu time spent up to now is 2723.9 secs total energy = -772.82254623 Ry Harris-Foulkes estimate = -772.82233774 Ry estimated scf accuracy < 0.00007466 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-08, avg # of iterations = 2.1 negative rho (up, down): 8.411E-06 0.000E+00 total cpu time spent up to now is 2814.3 secs total energy = -772.82281897 Ry Harris-Foulkes estimate = -772.82270105 Ry estimated scf accuracy < 0.00008932 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-08, avg # of iterations = 2.4 negative rho (up, down): 2.224E-01 0.000E+00 total cpu time spent up to now is 2904.3 secs total energy = -772.76956111 Ry Harris-Foulkes estimate = -772.82298199 Ry estimated scf accuracy < 0.00012480 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-08, avg # of iterations = 4.0 negative rho (up, down): 5.506E-03 0.000E+00 total cpu time spent up to now is 3046.8 secs total energy = -772.57868081 Ry Harris-Foulkes estimate = -772.84234264 Ry estimated scf accuracy < 0.01352715 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-08, avg # of iterations = 4.1 negative rho (up, down): 4.245E-04 0.000E+00 total cpu time spent up to now is 3193.6 secs total energy = -772.82219688 Ry Harris-Foulkes estimate = -772.82445311 Ry estimated scf accuracy < 0.00011191 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-08, avg # of iterations = 3.0 negative rho (up, down): 3.158E-04 0.000E+00 total cpu time spent up to now is 3313.6 secs total energy = -772.82453489 Ry Harris-Foulkes estimate = -772.82536013 Ry estimated scf accuracy < 0.00008331 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-08, avg # of iterations = 3.0 negative rho (up, down): 2.588E-04 0.000E+00 total cpu time spent up to now is 3411.0 secs total energy = -772.82391485 Ry Harris-Foulkes estimate = -772.82480144 Ry estimated scf accuracy < 0.00008261 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-08, avg # of iterations = 3.0 negative rho (up, down): 2.974E-03 0.000E+00 total cpu time spent up to now is 3511.4 secs total energy = -772.82215026 Ry Harris-Foulkes estimate = -772.82418503 Ry estimated scf accuracy < 0.00007818 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-08, avg # of iterations = 3.0 negative rho (up, down): 1.637E-04 0.000E+00 total cpu time spent up to now is 3622.9 secs total energy = -772.82202495 Ry Harris-Foulkes estimate = -772.82307779 Ry estimated scf accuracy < 0.00006620 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 3.0 negative rho (up, down): 1.663E-04 0.000E+00 total cpu time spent up to now is 3739.3 secs total energy = -772.82506450 Ry Harris-Foulkes estimate = -772.82512546 Ry estimated scf accuracy < 0.00007764 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 2.0 negative rho (up, down): 2.949E-04 0.000E+00 total cpu time spent up to now is 3812.0 secs total energy = -772.82543064 Ry Harris-Foulkes estimate = -772.82506819 Ry estimated scf accuracy < 0.00007807 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 3.0 negative rho (up, down): 1.981E-03 0.000E+00 total cpu time spent up to now is 3914.3 secs total energy = -772.82612531 Ry Harris-Foulkes estimate = -772.82578650 Ry estimated scf accuracy < 0.00008115 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 3.0 negative rho (up, down): 4.843E-01 0.000E+00 total cpu time spent up to now is 4024.2 secs total energy = -772.57310632 Ry Harris-Foulkes estimate = -772.82682899 Ry estimated scf accuracy < 0.00009372 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 7.0 negative rho (up, down): 6.609E-01 0.000E+00 total cpu time spent up to now is 4233.8 secs total energy = -776.14193661 Ry Harris-Foulkes estimate = -774.13123376 Ry estimated scf accuracy < 174.41716558 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 9.0 negative rho (up, down): 8.400E-01 0.000E+00 total cpu time spent up to now is 4477.3 secs total energy = -757.72883419 Ry Harris-Foulkes estimate = -776.89991353 Ry estimated scf accuracy < 390.53052406 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 9.5 negative rho (up, down): 1.571E-01 0.000E+00 total cpu time spent up to now is 4721.9 secs total energy = -772.47418841 Ry Harris-Foulkes estimate = -772.58578482 Ry estimated scf accuracy < 0.14946065 Ry iteration # 44 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 5.0 negative rho (up, down): 7.434E-02 0.000E+00 total cpu time spent up to now is 4889.7 secs total energy = -772.71650405 Ry Harris-Foulkes estimate = -772.55422212 Ry estimated scf accuracy < 0.00627029 Ry iteration # 45 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 5.0 negative rho (up, down): 4.792E-04 0.000E+00 total cpu time spent up to now is 5045.5 secs total energy = -772.78688961 Ry Harris-Foulkes estimate = -772.73473296 Ry estimated scf accuracy < 0.00018944 Ry iteration # 46 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 4.0 negative rho (up, down): 3.404E-04 0.000E+00 total cpu time spent up to now is 5183.2 secs total energy = -772.82224714 Ry Harris-Foulkes estimate = -772.80653835 Ry estimated scf accuracy < 0.00007262 Ry iteration # 47 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 2.0 negative rho (up, down): 3.210E-04 0.000E+00 total cpu time spent up to now is 5266.0 secs total energy = -772.82379035 Ry Harris-Foulkes estimate = -772.82226692 Ry estimated scf accuracy < 0.00007167 Ry iteration # 48 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 1.0 negative rho (up, down): 2.041E-03 0.000E+00 total cpu time spent up to now is 5331.2 secs total energy = -772.82298058 Ry Harris-Foulkes estimate = -772.82379121 Ry estimated scf accuracy < 0.00007406 Ry iteration # 49 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 3.0 negative rho (up, down): 4.078E-03 0.000E+00 total cpu time spent up to now is 5431.0 secs total energy = -772.82285244 Ry Harris-Foulkes estimate = -772.82328517 Ry estimated scf accuracy < 0.00006958 Ry iteration # 50 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 2.2 negative rho (up, down): 6.848E-02 0.000E+00 total cpu time spent up to now is 5519.5 secs total energy = -772.81166909 Ry Harris-Foulkes estimate = -772.82294935 Ry estimated scf accuracy < 0.00006498 Ry iteration # 51 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 4.0 negative rho (up, down): 1.235E-02 0.000E+00 total cpu time spent up to now is 5655.8 secs total energy = -772.81514702 Ry Harris-Foulkes estimate = -772.82165118 Ry estimated scf accuracy < 0.00006513 Ry iteration # 52 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 3.9 negative rho (up, down): 2.138E-02 0.000E+00 total cpu time spent up to now is 5786.2 secs total energy = -772.82166771 Ry Harris-Foulkes estimate = -772.82228805 Ry estimated scf accuracy < 0.00004446 Ry iteration # 53 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.0 negative rho (up, down): 7.235E-03 0.000E+00 total cpu time spent up to now is 5885.9 secs total energy = -772.82174541 Ry Harris-Foulkes estimate = -772.82196043 Ry estimated scf accuracy < 0.00002797 Ry iteration # 54 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 3.0 negative rho (up, down): 2.063E-04 0.000E+00 total cpu time spent up to now is 5999.5 secs total energy = -772.81927764 Ry Harris-Foulkes estimate = -772.82272080 Ry estimated scf accuracy < 0.00005650 Ry iteration # 55 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 4.0 negative rho (up, down): 2.582E-04 0.000E+00 total cpu time spent up to now is 6131.1 secs total energy = -772.82566731 Ry Harris-Foulkes estimate = -772.82537094 Ry estimated scf accuracy < 0.00007807 Ry iteration # 56 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 2.4 negative rho (up, down): 2.989E-04 0.000E+00 total cpu time spent up to now is 6220.0 secs total energy = -772.82164361 Ry Harris-Foulkes estimate = -772.82571183 Ry estimated scf accuracy < 0.00008148 Ry iteration # 57 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 3.1 negative rho (up, down): 2.303E-03 0.000E+00 total cpu time spent up to now is 6333.8 secs total energy = -772.82279674 Ry Harris-Foulkes estimate = -772.82388375 Ry estimated scf accuracy < 0.00008047 Ry iteration # 58 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 3.0 negative rho (up, down): 1.404E-02 0.000E+00 total cpu time spent up to now is 6445.5 secs total energy = -772.82078432 Ry Harris-Foulkes estimate = -772.82319285 Ry estimated scf accuracy < 0.00007115 Ry iteration # 59 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 3.0 negative rho (up, down): 1.206E-01 0.000E+00 total cpu time spent up to now is 6567.4 secs total energy = -772.80804540 Ry Harris-Foulkes estimate = -772.82208259 Ry estimated scf accuracy < 0.00003983 Ry iteration # 60 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 4.0 negative rho (up, down): 1.218E-02 0.000E+00 total cpu time spent up to now is 6713.4 secs total energy = -772.79961217 Ry Harris-Foulkes estimate = -772.82423539 Ry estimated scf accuracy < 0.00078034 Ry iteration # 61 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 4.0 negative rho (up, down): 2.763E-02 0.000E+00 total cpu time spent up to now is 6862.2 secs total energy = -772.82096880 Ry Harris-Foulkes estimate = -772.82208723 Ry estimated scf accuracy < 0.00004241 Ry iteration # 62 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 3.0 negative rho (up, down): 4.500E-02 0.000E+00 total cpu time spent up to now is 6986.7 secs total energy = -772.82095791 Ry Harris-Foulkes estimate = -772.82172801 Ry estimated scf accuracy < 0.00001531 Ry iteration # 63 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 3.0 negative rho (up, down): 4.483E-02 0.000E+00 total cpu time spent up to now is 7109.5 secs total energy = -772.82155417 Ry Harris-Foulkes estimate = -772.82154477 Ry estimated scf accuracy < 0.00000534 Ry iteration # 64 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-09, avg # of iterations = 2.4 negative rho (up, down): 5.071E-02 0.000E+00 total cpu time spent up to now is 7199.4 secs total energy = -772.82149094 Ry Harris-Foulkes estimate = -772.82155598 Ry estimated scf accuracy < 0.00000522 Ry iteration # 65 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 3.0 negative rho (up, down): 8.086E-03 0.000E+00 total cpu time spent up to now is 7307.5 secs total energy = -772.81729454 Ry Harris-Foulkes estimate = -772.82155700 Ry estimated scf accuracy < 0.00000625 Ry iteration # 66 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 4.0 negative rho (up, down): 5.406E-03 0.000E+00 total cpu time spent up to now is 7451.5 secs total energy = -772.82280178 Ry Harris-Foulkes estimate = -772.82257189 Ry estimated scf accuracy < 0.00005355 Ry iteration # 67 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 3.0 negative rho (up, down): 3.640E-03 0.000E+00 total cpu time spent up to now is 7563.7 secs total energy = -772.82303316 Ry Harris-Foulkes estimate = -772.82285161 Ry estimated scf accuracy < 0.00005913 Ry iteration # 68 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 3.0 negative rho (up, down): 6.948E-04 0.000E+00 total cpu time spent up to now is 7674.0 secs total energy = -772.82335026 Ry Harris-Foulkes estimate = -772.82308374 Ry estimated scf accuracy < 0.00006398 Ry iteration # 69 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 3.3 negative rho (up, down): 1.259E-03 0.000E+00 total cpu time spent up to now is 7801.1 secs total energy = -772.82390095 Ry Harris-Foulkes estimate = -772.82380783 Ry estimated scf accuracy < 0.00007278 Ry iteration # 70 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 3.0 negative rho (up, down): 1.071E-02 0.000E+00 total cpu time spent up to now is 7921.0 secs total energy = -772.82062915 Ry Harris-Foulkes estimate = -772.82407160 Ry estimated scf accuracy < 0.00008216 Ry iteration # 71 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 4.0 negative rho (up, down): 5.255E-02 0.000E+00 total cpu time spent up to now is 8061.8 secs total energy = -772.81708369 Ry Harris-Foulkes estimate = -772.82253954 Ry estimated scf accuracy < 0.00005522 Ry iteration # 72 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 4.0 negative rho (up, down): 4.738E-02 0.000E+00 total cpu time spent up to now is 8206.7 secs total energy = -772.82155249 Ry Harris-Foulkes estimate = -772.82148260 Ry estimated scf accuracy < 0.00000808 Ry iteration # 73 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 3.0 negative rho (up, down): 5.441E-02 0.000E+00 total cpu time spent up to now is 8318.3 secs total energy = -772.82153173 Ry Harris-Foulkes estimate = -772.82159661 Ry estimated scf accuracy < 0.00000502 Ry iteration # 74 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-09, avg # of iterations = 3.0 negative rho (up, down): 5.047E-02 0.000E+00 total cpu time spent up to now is 8433.6 secs total energy = -772.82140547 Ry Harris-Foulkes estimate = -772.82161493 Ry estimated scf accuracy < 0.00000826 Ry iteration # 75 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-09, avg # of iterations = 3.0 negative rho (up, down): 4.312E-02 0.000E+00 total cpu time spent up to now is 8551.6 secs total energy = -772.82143136 Ry Harris-Foulkes estimate = -772.82155846 Ry estimated scf accuracy < 0.00000165 Ry iteration # 76 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 4.0 negative rho (up, down): 4.038E-02 0.000E+00 total cpu time spent up to now is 8684.1 secs total energy = -772.82157733 Ry Harris-Foulkes estimate = -772.82157415 Ry estimated scf accuracy < 0.00000169 Ry iteration # 77 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 3.0 negative rho (up, down): 5.240E-02 0.000E+00 total cpu time spent up to now is 8798.1 secs total energy = -772.82128026 Ry Harris-Foulkes estimate = -772.82160709 Ry estimated scf accuracy < 0.00000441 Ry iteration # 78 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 4.0 negative rho (up, down): 5.321E-02 0.000E+00 total cpu time spent up to now is 8937.6 secs total energy = -772.82157164 Ry Harris-Foulkes estimate = -772.82156709 Ry estimated scf accuracy < 0.00000148 Ry iteration # 79 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 3.0 negative rho (up, down): 4.475E-02 0.000E+00 total cpu time spent up to now is 9042.7 secs total energy = -772.82144057 Ry Harris-Foulkes estimate = -772.82157493 Ry estimated scf accuracy < 0.00000165 Ry iteration # 80 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 4.0 negative rho (up, down): 4.846E-02 0.000E+00 total cpu time spent up to now is 9171.4 secs total energy = -772.82153880 Ry Harris-Foulkes estimate = -772.82156993 Ry estimated scf accuracy < 0.00000091 Ry iteration # 81 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-10, avg # of iterations = 3.0 negative rho (up, down): 4.869E-02 0.000E+00 total cpu time spent up to now is 9284.1 secs total energy = -772.82156265 Ry Harris-Foulkes estimate = -772.82156372 Ry estimated scf accuracy < 0.00000007 Ry iteration # 82 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-11, avg # of iterations = 4.0 negative rho (up, down): 4.885E-02 0.000E+00 total cpu time spent up to now is 9413.7 secs total energy = -772.82156417 Ry Harris-Foulkes estimate = -772.82156481 Ry estimated scf accuracy < 0.00000006 Ry iteration # 83 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-11, avg # of iterations = 3.6 negative rho (up, down): 4.834E-02 0.000E+00 total cpu time spent up to now is 9536.7 secs total energy = -772.82156445 Ry Harris-Foulkes estimate = -772.82156521 Ry estimated scf accuracy < 0.00000005 Ry iteration # 84 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-11, avg # of iterations = 3.0 negative rho (up, down): 4.839E-02 0.000E+00 total cpu time spent up to now is 9645.7 secs total energy = -772.82156483 Ry Harris-Foulkes estimate = -772.82156504 Ry estimated scf accuracy < 0.00000002 Ry iteration # 85 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 3.0 negative rho (up, down): 4.834E-02 0.000E+00 total cpu time spent up to now is 9761.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12285 PWs) bands (ev): -20.4310 -20.4310 -20.2688 -20.2688 -20.2514 -20.2514 -20.2510 -20.2510 -20.2093 -20.2093 -18.9708 -18.9708 -18.9607 -18.9607 -18.9602 -18.9602 -18.9522 -18.9522 -18.9060 -18.9060 -18.9051 -18.9051 -18.9049 -18.9049 -18.8200 -18.8200 -16.8106 -16.8106 -6.0865 -6.0865 -5.9968 -5.9968 -5.9870 -5.9870 -5.9287 -5.9287 -5.0477 -5.0477 -4.2543 -4.2543 -4.2424 -4.2424 -2.6753 -2.6753 -2.3144 -2.3144 -2.0628 -2.0628 -2.0281 -2.0281 -2.0010 -2.0010 -1.9378 -1.9378 -1.9339 -1.9339 -1.8305 -1.8305 -1.7085 -1.7085 -1.5976 -1.5976 -1.3180 -1.3180 -1.3047 -1.3047 -1.1206 -1.1206 -1.1164 -1.1164 -0.8433 -0.8433 -0.8038 -0.8038 -0.7979 -0.7979 -0.7017 -0.7017 -0.6110 -0.6110 -0.5554 -0.5554 -0.2299 -0.2299 -0.1485 -0.1485 -0.0169 -0.0169 0.0004 0.0004 0.0558 0.0558 0.2477 0.2477 0.3203 0.3203 0.4076 0.4076 0.4125 0.4125 0.4281 0.4281 0.4402 0.4402 0.5969 0.5969 0.5985 0.5985 0.6177 0.6177 0.6825 0.6825 0.7087 0.7087 1.7103 1.7103 1.7322 1.7322 2.2339 2.2339 4.9200 4.9200 5.5501 5.5501 5.7356 5.7356 6.1494 6.1494 6.3247 6.3247 6.4018 6.4018 6.4132 6.4132 6.6462 6.6462 7.5571 7.5571 8.3966 8.3966 8.5482 8.5482 8.9985 8.9985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2775 ( 12251 PWs) bands (ev): -20.4088 -20.4088 -20.2888 -20.2888 -20.2632 -20.2632 -20.2512 -20.2512 -20.2016 -20.2016 -18.9889 -18.9889 -18.9822 -18.9822 -18.9470 -18.9470 -18.9303 -18.9303 -18.9239 -18.9239 -18.9057 -18.9057 -18.8759 -18.8759 -18.8238 -18.8238 -16.8105 -16.8105 -6.0864 -6.0864 -6.0173 -6.0173 -5.9748 -5.9748 -5.8971 -5.8971 -5.0395 -5.0395 -4.2530 -4.2530 -4.2319 -4.2319 -2.6113 -2.6113 -2.4136 -2.4136 -2.1012 -2.1012 -2.0764 -2.0764 -2.0351 -2.0351 -1.9837 -1.9837 -1.8736 -1.8736 -1.8571 -1.8571 -1.7772 -1.7772 -1.6133 -1.6133 -1.4237 -1.4237 -1.2180 -1.2180 -1.1969 -1.1969 -1.1017 -1.1017 -0.8661 -0.8661 -0.7715 -0.7715 -0.7524 -0.7524 -0.6243 -0.6243 -0.5841 -0.5841 -0.4887 -0.4887 -0.1723 -0.1723 -0.1041 -0.1041 -0.0390 -0.0390 0.0512 0.0512 0.1133 0.1133 0.1482 0.1482 0.2445 0.2445 0.3713 0.3713 0.4129 0.4129 0.4280 0.4280 0.4772 0.4772 0.5243 0.5243 0.6149 0.6149 0.6769 0.6769 0.7255 0.7255 0.7664 0.7664 1.6936 1.6936 1.7778 1.7778 2.2313 2.2313 4.9753 4.9753 5.4076 5.4076 5.7724 5.7724 6.0241 6.0241 6.2224 6.2224 6.3180 6.3180 6.6079 6.6079 6.7440 6.7440 7.6351 7.6351 8.2411 8.2411 8.5117 8.5117 8.9846 8.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5550 ( 12220 PWs) bands (ev): -20.3532 -20.3532 -20.3515 -20.3515 -20.2613 -20.2613 -20.2512 -20.2512 -20.1984 -20.1984 -19.0017 -19.0017 -18.9884 -18.9884 -18.9417 -18.9417 -18.9377 -18.9377 -18.9110 -18.9110 -18.9058 -18.9058 -18.8591 -18.8591 -18.8300 -18.8300 -16.8105 -16.8105 -6.0855 -6.0855 -6.0355 -6.0355 -5.9596 -5.9596 -5.8704 -5.8704 -5.0328 -5.0328 -4.2574 -4.2574 -4.2165 -4.2165 -2.4992 -2.4992 -2.4832 -2.4832 -2.2232 -2.2232 -2.1497 -2.1497 -2.0992 -2.0992 -1.9641 -1.9641 -1.9094 -1.9094 -1.8109 -1.8109 -1.7597 -1.7597 -1.6700 -1.6700 -1.4911 -1.4911 -1.2734 -1.2734 -1.1644 -1.1644 -1.0854 -1.0854 -0.8765 -0.8765 -0.7303 -0.7303 -0.6953 -0.6953 -0.6581 -0.6581 -0.5366 -0.5366 -0.4047 -0.4047 -0.1015 -0.1015 -0.0596 -0.0596 -0.0538 -0.0538 0.0468 0.0468 0.1340 0.1340 0.1890 0.1890 0.2187 0.2187 0.3420 0.3420 0.3510 0.3510 0.4309 0.4309 0.4403 0.4403 0.5902 0.5902 0.6234 0.6234 0.6521 0.6521 0.7475 0.7475 0.8030 0.8030 1.6710 1.6710 1.8410 1.8410 2.2284 2.2284 5.0851 5.0851 5.3027 5.3027 5.7915 5.7915 5.8212 5.8212 6.1199 6.1199 6.2490 6.2490 6.8073 6.8073 6.8403 6.8403 7.7230 7.7230 8.0657 8.0657 8.5605 8.5605 8.9140 8.9140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2558 0.1110 ( 12256 PWs) bands (ev): -20.4068 -20.4068 -20.2748 -20.2748 -20.2618 -20.2618 -20.2542 -20.2542 -20.2147 -20.2147 -19.0014 -19.0014 -18.9667 -18.9667 -18.9609 -18.9609 -18.9325 -18.9325 -18.9073 -18.9073 -18.9014 -18.9014 -18.8855 -18.8855 -18.8246 -18.8246 -16.8106 -16.8106 -6.0756 -6.0756 -5.9955 -5.9955 -5.9783 -5.9783 -5.9207 -5.9207 -5.0479 -5.0479 -4.2646 -4.2646 -4.2298 -4.2298 -2.6105 -2.6105 -2.3371 -2.3371 -2.0872 -2.0872 -2.0461 -2.0461 -2.0018 -2.0018 -1.9405 -1.9405 -1.9109 -1.9109 -1.8499 -1.8499 -1.7809 -1.7809 -1.6382 -1.6382 -1.3895 -1.3895 -1.3580 -1.3580 -1.1404 -1.1404 -1.1019 -1.1019 -0.9283 -0.9283 -0.7543 -0.7543 -0.7155 -0.7155 -0.6903 -0.6903 -0.4818 -0.4818 -0.4539 -0.4539 -0.2417 -0.2417 -0.0881 -0.0881 -0.0343 -0.0343 -0.0001 -0.0001 0.0255 0.0255 0.2341 0.2341 0.2654 0.2654 0.2868 0.2868 0.3340 0.3340 0.4723 0.4723 0.5148 0.5148 0.5557 0.5557 0.5731 0.5731 0.7087 0.7087 0.7222 0.7222 0.7526 0.7526 1.7154 1.7154 1.7402 1.7402 2.2276 2.2276 4.9206 4.9206 5.3231 5.3231 5.8559 5.8559 6.0129 6.0129 6.2697 6.2697 6.3507 6.3507 6.4706 6.4706 6.6749 6.6749 7.7106 7.7106 8.3791 8.3791 8.5363 8.5363 8.9729 8.9729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2558 0.3885 ( 12280 PWs) bands (ev): -20.3726 -20.3726 -20.3051 -20.3051 -20.2714 -20.2714 -20.2538 -20.2538 -20.2120 -20.2120 -19.0145 -19.0145 -18.9868 -18.9868 -18.9489 -18.9489 -18.9187 -18.9187 -18.9096 -18.9096 -18.8959 -18.8959 -18.8717 -18.8717 -18.8315 -18.8315 -16.8105 -16.8105 -6.0706 -6.0706 -6.0138 -6.0138 -5.9691 -5.9691 -5.8934 -5.8934 -5.0363 -5.0363 -4.2570 -4.2570 -4.2180 -4.2180 -2.5016 -2.5016 -2.4423 -2.4423 -2.1348 -2.1348 -2.1066 -2.1066 -2.0753 -2.0753 -2.0514 -2.0514 -1.9589 -1.9589 -1.8524 -1.8524 -1.7477 -1.7477 -1.6610 -1.6610 -1.4581 -1.4581 -1.2625 -1.2625 -1.1565 -1.1565 -1.0995 -1.0995 -0.8346 -0.8346 -0.8153 -0.8153 -0.7109 -0.7109 -0.6128 -0.6128 -0.4952 -0.4952 -0.3712 -0.3712 -0.1731 -0.1731 -0.0939 -0.0939 -0.0203 -0.0203 -0.0146 -0.0146 0.1015 0.1015 0.2202 0.2202 0.2408 0.2408 0.2721 0.2721 0.3266 0.3266 0.4169 0.4169 0.5107 0.5107 0.5342 0.5342 0.5962 0.5962 0.7272 0.7272 0.7578 0.7578 0.8108 0.8108 1.7003 1.7003 1.7981 1.7981 2.2228 2.2228 5.0041 5.0041 5.2132 5.2132 5.7465 5.7465 5.9163 5.9163 6.1698 6.1698 6.3395 6.3395 6.5842 6.5842 6.8348 6.8348 7.8220 7.8220 8.1959 8.1959 8.5811 8.5811 8.8757 8.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2558-0.4440 ( 12275 PWs) bands (ev): -20.3622 -20.3622 -20.3169 -20.3169 -20.2698 -20.2698 -20.2543 -20.2543 -20.2120 -20.2120 -19.0159 -19.0159 -18.9891 -18.9891 -18.9488 -18.9488 -18.9169 -18.9169 -18.9053 -18.9053 -18.8998 -18.8998 -18.8683 -18.8683 -18.8331 -18.8331 -16.8105 -16.8105 -6.0594 -6.0594 -6.0328 -6.0328 -5.9610 -5.9610 -5.8901 -5.8901 -5.0343 -5.0343 -4.2555 -4.2555 -4.2159 -4.2159 -2.5112 -2.5112 -2.4164 -2.4164 -2.1824 -2.1824 -2.1423 -2.1423 -2.0804 -2.0804 -2.0287 -2.0287 -1.9291 -1.9291 -1.8557 -1.8557 -1.7867 -1.7867 -1.6511 -1.6511 -1.4435 -1.4435 -1.2507 -1.2507 -1.1924 -1.1924 -1.0948 -1.0948 -0.8736 -0.8736 -0.7546 -0.7546 -0.7357 -0.7357 -0.6078 -0.6078 -0.4797 -0.4797 -0.2932 -0.2932 -0.2053 -0.2053 -0.0944 -0.0944 -0.0442 -0.0442 -0.0109 -0.0109 0.1081 0.1081 0.2190 0.2190 0.2426 0.2426 0.2632 0.2632 0.3237 0.3237 0.4299 0.4299 0.4774 0.4774 0.5492 0.5492 0.6305 0.6305 0.7198 0.7198 0.7669 0.7669 0.7950 0.7950 1.6973 1.6973 1.8119 1.8119 2.2214 2.2214 5.0176 5.0176 5.2039 5.2039 5.7220 5.7220 5.9049 5.9049 6.1614 6.1614 6.3220 6.3220 6.6089 6.6089 6.8547 6.8547 7.8446 7.8446 8.1749 8.1749 8.5908 8.5908 8.8491 8.8491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2558-0.1665 ( 12262 PWs) bands (ev): -20.4027 -20.4027 -20.2756 -20.2756 -20.2658 -20.2658 -20.2547 -20.2547 -20.2139 -20.2139 -19.0041 -19.0041 -18.9699 -18.9699 -18.9600 -18.9600 -18.9277 -18.9277 -18.9087 -18.9087 -18.9009 -18.9009 -18.8832 -18.8832 -18.8254 -18.8254 -16.8106 -16.8106 -6.0738 -6.0738 -6.0018 -6.0018 -5.9746 -5.9746 -5.9165 -5.9165 -5.0459 -5.0459 -4.2625 -4.2625 -4.2286 -4.2286 -2.5969 -2.5969 -2.3561 -2.3561 -2.1060 -2.1060 -2.0544 -2.0544 -1.9960 -1.9960 -1.9564 -1.9564 -1.9082 -1.9082 -1.8552 -1.8552 -1.7970 -1.7970 -1.6347 -1.6347 -1.3795 -1.3795 -1.3479 -1.3479 -1.1648 -1.1648 -1.0935 -1.0935 -0.9155 -0.9155 -0.7682 -0.7682 -0.7077 -0.7077 -0.6784 -0.6784 -0.4861 -0.4861 -0.4360 -0.4360 -0.2350 -0.2350 -0.0892 -0.0892 -0.0310 -0.0310 0.0091 0.0091 0.0368 0.0368 0.2297 0.2297 0.2496 0.2496 0.2920 0.2920 0.3269 0.3269 0.4678 0.4678 0.5126 0.5126 0.5558 0.5558 0.5757 0.5757 0.7106 0.7106 0.7286 0.7286 0.7627 0.7627 1.7164 1.7164 1.7457 1.7457 2.2270 2.2270 4.9284 4.9284 5.3057 5.3057 5.8440 5.8440 6.0007 6.0007 6.2608 6.2608 6.3565 6.3565 6.4667 6.4667 6.7027 6.7027 7.7270 7.7270 8.3569 8.3569 8.5302 8.5302 8.9642 8.9642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5116 0.2220 ( 12274 PWs) bands (ev): -20.3486 -20.3486 -20.2930 -20.2930 -20.2768 -20.2768 -20.2612 -20.2612 -20.2341 -20.2341 -19.0370 -19.0370 -18.9661 -18.9661 -18.9585 -18.9585 -18.9199 -18.9199 -18.8948 -18.8948 -18.8887 -18.8887 -18.8792 -18.8792 -18.8365 -18.8365 -16.8105 -16.8105 -6.0398 -6.0398 -5.9918 -5.9918 -5.9747 -5.9747 -5.9222 -5.9222 -5.0454 -5.0454 -4.2779 -4.2779 -4.1987 -4.1987 -2.4546 -2.4546 -2.3813 -2.3813 -2.1875 -2.1875 -2.0831 -2.0831 -2.0560 -2.0560 -2.0278 -2.0278 -1.8994 -1.8994 -1.8440 -1.8440 -1.8073 -1.8073 -1.7293 -1.7293 -1.4294 -1.4294 -1.3031 -1.3031 -1.1676 -1.1676 -1.1472 -1.1472 -0.9294 -0.9294 -0.8000 -0.8000 -0.6137 -0.6137 -0.5595 -0.5595 -0.4393 -0.4393 -0.2892 -0.2892 -0.2307 -0.2307 -0.1411 -0.1411 -0.0426 -0.0426 -0.0281 -0.0281 0.0490 0.0490 0.1998 0.1998 0.2421 0.2421 0.2586 0.2586 0.3029 0.3029 0.4182 0.4182 0.4596 0.4596 0.5648 0.5648 0.6139 0.6139 0.7249 0.7249 0.7829 0.7829 0.8320 0.8320 1.7281 1.7281 1.7578 1.7578 2.2164 2.2164 4.9179 4.9179 5.0874 5.0874 5.8081 5.8081 5.8497 5.8497 6.1949 6.1949 6.3982 6.3982 6.4718 6.4718 6.7605 6.7605 8.0400 8.0400 8.3375 8.3375 8.5582 8.5582 8.8264 8.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5116 0.4995 ( 12282 PWs) bands (ev): -20.3208 -20.3208 -20.3056 -20.3056 -20.2907 -20.2907 -20.2631 -20.2631 -20.2346 -20.2346 -19.0412 -19.0412 -18.9724 -18.9724 -18.9572 -18.9572 -18.9100 -18.9100 -18.8929 -18.8929 -18.8856 -18.8856 -18.8792 -18.8792 -18.8412 -18.8412 -16.8105 -16.8105 -6.0284 -6.0284 -5.9991 -5.9991 -5.9802 -5.9802 -5.9150 -5.9150 -5.0395 -5.0395 -4.2718 -4.2718 -4.1942 -4.1942 -2.4523 -2.4523 -2.3682 -2.3682 -2.1948 -2.1948 -2.1304 -2.1304 -2.0964 -2.0964 -2.0634 -2.0634 -1.9030 -1.9030 -1.8641 -1.8641 -1.7893 -1.7893 -1.7357 -1.7357 -1.4493 -1.4493 -1.2483 -1.2483 -1.2041 -1.2041 -1.1056 -1.1056 -0.9125 -0.9125 -0.8561 -0.8561 -0.5634 -0.5634 -0.4698 -0.4698 -0.4265 -0.4265 -0.3131 -0.3131 -0.2146 -0.2146 -0.1686 -0.1686 -0.0835 -0.0835 -0.0573 -0.0573 0.0628 0.0628 0.2239 0.2239 0.2347 0.2347 0.2837 0.2837 0.3337 0.3337 0.3746 0.3746 0.4514 0.4514 0.5417 0.5417 0.6499 0.6499 0.7370 0.7370 0.7839 0.7839 0.8466 0.8466 1.7300 1.7300 1.7752 1.7752 2.2122 2.2122 4.9770 4.9770 5.0258 5.0258 5.6736 5.6736 5.8638 5.8638 6.2688 6.2688 6.3275 6.3275 6.5290 6.5290 6.8020 6.8020 8.0800 8.0800 8.3312 8.3312 8.5676 8.5676 8.7451 8.7451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5116-0.3330 ( 12278 PWs) bands (ev): -20.3388 -20.3388 -20.2947 -20.2947 -20.2849 -20.2849 -20.2610 -20.2610 -20.2349 -20.2349 -19.0394 -19.0394 -18.9656 -18.9656 -18.9616 -18.9616 -18.9138 -18.9138 -18.8950 -18.8950 -18.8894 -18.8894 -18.8767 -18.8767 -18.8388 -18.8388 -16.8105 -16.8105 -6.0316 -6.0316 -6.0007 -6.0007 -5.9743 -5.9743 -5.9191 -5.9191 -5.0424 -5.0424 -4.2750 -4.2750 -4.1961 -4.1961 -2.4307 -2.4307 -2.3991 -2.3991 -2.2090 -2.2090 -2.1023 -2.1023 -2.0689 -2.0689 -2.0345 -2.0345 -1.9035 -1.9035 -1.8398 -1.8398 -1.8159 -1.8159 -1.7353 -1.7353 -1.4265 -1.4265 -1.2692 -1.2692 -1.2185 -1.2185 -1.0987 -1.0987 -0.9465 -0.9465 -0.8025 -0.8025 -0.6198 -0.6198 -0.5013 -0.5013 -0.4312 -0.4312 -0.3215 -0.3215 -0.2206 -0.2206 -0.1176 -0.1176 -0.0468 -0.0468 -0.0235 -0.0235 0.0249 0.0249 0.1985 0.1985 0.2488 0.2488 0.2553 0.2553 0.3061 0.3061 0.3883 0.3883 0.4694 0.4694 0.5561 0.5561 0.6405 0.6405 0.7286 0.7286 0.7804 0.7804 0.8418 0.8418 1.7305 1.7305 1.7641 1.7641 2.2147 2.2147 4.9328 4.9328 5.0669 5.0669 5.7508 5.7508 5.8742 5.8742 6.1859 6.1859 6.3889 6.3889 6.4907 6.4907 6.7861 6.7861 8.0677 8.0677 8.3138 8.3138 8.5772 8.5772 8.7863 8.7863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5116-0.0555 ( 12279 PWs) bands (ev): -20.3567 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5.9167 6.2131 6.2131 6.3520 6.3520 6.5530 6.5530 6.6897 6.6897 8.0136 8.0136 8.3717 8.3717 8.5359 8.5359 8.8575 8.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1595 0.1110 ( 12256 PWs) bands (ev): -20.4068 -20.4068 -20.2748 -20.2748 -20.2619 -20.2619 -20.2541 -20.2541 -20.2147 -20.2147 -19.0014 -19.0014 -18.9666 -18.9666 -18.9610 -18.9610 -18.9325 -18.9325 -18.9073 -18.9073 -18.9014 -18.9014 -18.8855 -18.8855 -18.8245 -18.8245 -16.8106 -16.8106 -6.0756 -6.0756 -5.9955 -5.9955 -5.9783 -5.9783 -5.9207 -5.9207 -5.0479 -5.0479 -4.2646 -4.2646 -4.2298 -4.2298 -2.6105 -2.6105 -2.3371 -2.3371 -2.0872 -2.0872 -2.0462 -2.0462 -2.0017 -2.0017 -1.9405 -1.9405 -1.9109 -1.9109 -1.8498 -1.8498 -1.7809 -1.7809 -1.6382 -1.6382 -1.3895 -1.3895 -1.3581 -1.3581 -1.1404 -1.1404 -1.1019 -1.1019 -0.9283 -0.9283 -0.7543 -0.7543 -0.7156 -0.7156 -0.6903 -0.6903 -0.4817 -0.4817 -0.4540 -0.4540 -0.2417 -0.2417 -0.0880 -0.0880 -0.0343 -0.0343 -0.0000 -0.0000 0.0254 0.0254 0.2341 0.2341 0.2654 0.2654 0.2868 0.2868 0.3341 0.3341 0.4723 0.4723 0.5148 0.5148 0.5557 0.5557 0.5731 0.5731 0.7087 0.7087 0.7222 0.7222 0.7526 0.7526 1.7155 1.7155 1.7402 1.7402 2.2276 2.2276 4.9206 4.9206 5.3231 5.3231 5.8559 5.8559 6.0130 6.0130 6.2697 6.2697 6.3507 6.3507 6.4706 6.4706 6.6749 6.6749 7.7105 7.7105 8.3791 8.3791 8.5363 8.5363 8.9729 8.9729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1595 0.3885 ( 12280 PWs) bands (ev): -20.3725 -20.3725 -20.3058 -20.3058 -20.2699 -20.2699 -20.2546 -20.2546 -20.2120 -20.2120 -19.0144 -19.0144 -18.9866 -18.9866 -18.9504 -18.9504 -18.9164 -18.9164 -18.9074 -18.9074 -18.9001 -18.9001 -18.8708 -18.8708 -18.8315 -18.8315 -16.8105 -16.8105 -6.0609 -6.0609 -6.0297 -6.0297 -5.9622 -5.9622 -5.8944 -5.8944 -5.0359 -5.0359 -4.2559 -4.2559 -4.2185 -4.2185 -2.5202 -2.5202 -2.4227 -2.4227 -2.1675 -2.1675 -2.1219 -2.1219 -2.0661 -2.0661 -2.0150 -2.0150 -1.9160 -1.9160 -1.8605 -1.8605 -1.8033 -1.8033 -1.6428 -1.6428 -1.4312 -1.4312 -1.2535 -1.2535 -1.2055 -1.2055 -1.0888 -1.0888 -0.8808 -0.8808 -0.7681 -0.7681 -0.7238 -0.7238 -0.6052 -0.6052 -0.4968 -0.4968 -0.3206 -0.3206 -0.2092 -0.2092 -0.0958 -0.0958 -0.0221 -0.0221 -0.0011 -0.0011 0.0930 0.0930 0.2115 0.2115 0.2368 0.2368 0.2724 0.2724 0.3163 0.3163 0.4527 0.4527 0.4766 0.4766 0.5515 0.5515 0.6131 0.6131 0.7248 0.7248 0.7676 0.7676 0.7830 0.7830 1.7009 1.7009 1.8005 1.8005 2.2225 2.2225 4.9953 4.9953 5.2215 5.2215 5.7504 5.7504 5.9271 5.9271 6.1617 6.1617 6.3381 6.3381 6.5800 6.5800 6.8303 6.8303 7.8235 7.8235 8.2073 8.2073 8.5703 8.5703 8.8766 8.8766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1595-0.4440 ( 12275 PWs) bands (ev): -20.3623 -20.3623 -20.3164 -20.3164 -20.2709 -20.2709 -20.2537 -20.2537 -20.2119 -20.2119 -19.0160 -19.0160 -18.9892 -18.9892 -18.9477 -18.9477 -18.9185 -18.9185 -18.9081 -18.9081 -18.8958 -18.8958 -18.8689 -18.8689 -18.8331 -18.8331 -16.8105 -16.8105 -6.0687 -6.0687 -6.0189 -6.0189 -5.9661 -5.9661 -5.8894 -5.8894 -5.0346 -5.0346 -4.2564 -4.2564 -4.2155 -4.2155 -2.4910 -2.4910 -2.4384 -2.4384 -2.1653 -2.1653 -2.1214 -2.1214 -2.0879 -2.0879 -2.0570 -2.0570 -1.9597 -1.9597 -1.8473 -1.8473 -1.7433 -1.7433 -1.6708 -1.6708 -1.4609 -1.4609 -1.2567 -1.2567 -1.1613 -1.1613 -1.0994 -1.0994 -0.8345 -0.8345 -0.8069 -0.8069 -0.7112 -0.7112 -0.6137 -0.6137 -0.4810 -0.4810 -0.3392 -0.3392 -0.1722 -0.1722 -0.0927 -0.0927 -0.0467 -0.0467 -0.0122 -0.0122 0.1121 0.1121 0.2251 0.2251 0.2438 0.2438 0.2659 0.2659 0.3322 0.3322 0.4024 0.4024 0.5086 0.5086 0.5308 0.5308 0.6125 0.6125 0.7230 0.7230 0.7622 0.7622 0.8155 0.8155 1.6968 1.6968 1.8099 1.8099 2.2217 2.2217 5.0269 5.0269 5.1951 5.1951 5.7172 5.7172 5.8983 5.8983 6.1666 6.1666 6.3245 6.3245 6.6117 6.6117 6.8582 6.8582 7.8435 7.8435 8.1656 8.1656 8.6004 8.6004 8.8474 8.8474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1595-0.1665 ( 12262 PWs) bands (ev): -20.4027 -20.4027 -20.2749 -20.2749 -20.2669 -20.2669 -20.2543 -20.2543 -20.2138 -20.2138 -19.0041 -19.0041 -18.9704 -18.9704 -18.9592 -18.9592 -18.9283 -18.9283 -18.9089 -18.9089 -18.9002 -18.9002 -18.8834 -18.8834 -18.8254 -18.8254 -16.8106 -16.8106 -6.0748 -6.0748 -5.9981 -5.9981 -5.9775 -5.9775 -5.9162 -5.9162 -5.0460 -5.0460 -4.2628 -4.2628 -4.2285 -4.2285 -2.5963 -2.5963 -2.3574 -2.3574 -2.0945 -2.0945 -2.0495 -2.0495 -2.0097 -2.0097 -1.9586 -1.9586 -1.9150 -1.9150 -1.8637 -1.8637 -1.7780 -1.7780 -1.6354 -1.6354 -1.4070 -1.4070 -1.3288 -1.3288 -1.1457 -1.1457 -1.1054 -1.1054 -0.9127 -0.9127 -0.7618 -0.7618 -0.7168 -0.7168 -0.6808 -0.6808 -0.4687 -0.4687 -0.4583 -0.4583 -0.2306 -0.2306 -0.0865 -0.0865 -0.0310 -0.0310 0.0057 0.0057 0.0374 0.0374 0.2252 0.2252 0.2635 0.2635 0.2868 0.2868 0.3273 0.3273 0.4622 0.4622 0.5143 0.5143 0.5541 0.5541 0.5737 0.5737 0.7121 0.7121 0.7315 0.7315 0.7630 0.7630 1.7163 1.7163 1.7454 1.7454 2.2271 2.2271 4.9291 4.9291 5.3049 5.3049 5.8457 5.8457 5.9949 5.9949 6.2703 6.2703 6.3484 6.3484 6.4680 6.4680 6.7050 6.7050 7.7266 7.7266 8.3543 8.3543 8.5323 8.5323 8.9646 8.9646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4152 0.2220 ( 12280 PWs) bands (ev): -20.3572 -20.3572 -20.2912 -20.2912 -20.2721 -20.2721 -20.2594 -20.2594 -20.2333 -20.2333 -19.0337 -19.0337 -18.9666 -18.9666 -18.9580 -18.9580 -18.9218 -18.9218 -18.8943 -18.8943 -18.8914 -18.8914 -18.8813 -18.8813 -18.8341 -18.8341 -16.8106 -16.8106 -6.0456 -6.0456 -5.9857 -5.9857 -5.9766 -5.9766 -5.9235 -5.9235 -5.0488 -5.0488 -4.2806 -4.2806 -4.2022 -4.2022 -2.4901 -2.4901 -2.3561 -2.3561 -2.1547 -2.1547 -2.0676 -2.0676 -2.0434 -2.0434 -1.9907 -1.9907 -1.9119 -1.9119 -1.8461 -1.8461 -1.8054 -1.8054 -1.7065 -1.7065 -1.4616 -1.4616 -1.3444 -1.3444 -1.1856 -1.1856 -1.0626 -1.0626 -0.9782 -0.9782 -0.8278 -0.8278 -0.5907 -0.5907 -0.5709 -0.5709 -0.3748 -0.3748 -0.3172 -0.3172 -0.2670 -0.2670 -0.1631 -0.1631 -0.0805 -0.0805 -0.0124 -0.0124 0.0861 0.0861 0.1854 0.1854 0.2222 0.2222 0.2656 0.2656 0.3198 0.3198 0.4508 0.4508 0.4912 0.4912 0.5198 0.5198 0.5895 0.5895 0.7434 0.7434 0.7735 0.7735 0.8218 0.8218 1.7217 1.7217 1.7560 1.7560 2.2170 2.2170 4.9079 4.9079 5.1153 5.1153 5.7547 5.7547 5.9171 5.9171 6.2156 6.2156 6.3512 6.3512 6.5625 6.5625 6.6792 6.6792 8.0124 8.0124 8.3720 8.3720 8.5369 8.5369 8.8587 8.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4152 0.4995 ( 12258 PWs) bands (ev): -20.3254 -20.3254 -20.3079 -20.3079 -20.2924 -20.2924 -20.2613 -20.2613 -20.2274 -20.2274 -19.0401 -19.0401 -18.9742 -18.9742 -18.9543 -18.9543 -18.9038 -18.9038 -18.8956 -18.8956 -18.8892 -18.8892 -18.8822 -18.8822 -18.8407 -18.8407 -16.8105 -16.8105 -6.0226 -6.0226 -6.0118 -6.0118 -5.9782 -5.9782 -5.9141 -5.9141 -5.0415 -5.0415 -4.2738 -4.2738 -4.1948 -4.1948 -2.4523 -2.4523 -2.3760 -2.3760 -2.1809 -2.1809 -2.1342 -2.1342 -2.1024 -2.1024 -2.0875 -2.0875 -1.8934 -1.8934 -1.8336 -1.8336 -1.7454 -1.7454 -1.7118 -1.7118 -1.5033 -1.5033 -1.2523 -1.2523 -1.1473 -1.1473 -1.0656 -1.0656 -0.9360 -0.9360 -0.8348 -0.8348 -0.5770 -0.5770 -0.5150 -0.5150 -0.4088 -0.4088 -0.3160 -0.3160 -0.2620 -0.2620 -0.2118 -0.2118 -0.1152 -0.1152 -0.1068 -0.1068 0.1385 0.1385 0.2084 0.2084 0.2430 0.2430 0.2656 0.2656 0.3543 0.3543 0.4114 0.4114 0.4436 0.4436 0.4996 0.4996 0.6691 0.6691 0.7778 0.7778 0.7977 0.7977 0.8095 0.8095 1.7213 1.7213 1.7807 1.7807 2.2088 2.2088 5.0745 5.0745 5.1271 5.1271 5.6059 5.6059 5.8186 5.8186 6.1826 6.1826 6.3274 6.3274 6.5722 6.5722 6.7185 6.7185 8.0305 8.0305 8.3606 8.3606 8.5956 8.5956 8.7623 8.7623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4152-0.3330 ( 12270 PWs) bands (ev): -20.3464 -20.3464 -20.2922 -20.2922 -20.2848 -20.2848 -20.2603 -20.2603 -20.2300 -20.2300 -19.0372 -19.0372 -18.9702 -18.9702 -18.9556 -18.9556 -18.9153 -18.9153 -18.8933 -18.8933 -18.8900 -18.8900 -18.8819 -18.8819 -18.8371 -18.8371 -16.8105 -16.8105 -6.0371 -6.0371 -5.9958 -5.9958 -5.9772 -5.9772 -5.9191 -5.9191 -5.0451 -5.0451 -4.2774 -4.2774 -4.1983 -4.1983 -2.4526 -2.4526 -2.3913 -2.3913 -2.1729 -2.1729 -2.0968 -2.0968 -2.0679 -2.0679 -2.0418 -2.0418 -1.9065 -1.9065 -1.8398 -1.8398 -1.7659 -1.7659 -1.7160 -1.7160 -1.4771 -1.4771 -1.2641 -1.2641 -1.2167 -1.2167 -1.0445 -1.0445 -0.9622 -0.9622 -0.8078 -0.8078 -0.6055 -0.6055 -0.5449 -0.5449 -0.4198 -0.4198 -0.3318 -0.3318 -0.2462 -0.2462 -0.1742 -0.1742 -0.0952 -0.0952 -0.0277 -0.0277 0.1047 0.1047 0.1969 0.1969 0.2326 0.2326 0.2720 0.2720 0.2997 0.2997 0.4323 0.4323 0.4785 0.4785 0.5193 0.5193 0.6271 0.6271 0.7571 0.7571 0.7880 0.7880 0.8157 0.8157 1.7216 1.7216 1.7673 1.7673 2.2137 2.2137 4.9775 4.9775 5.1208 5.1208 5.6813 5.6813 5.8874 5.8874 6.2142 6.2142 6.3297 6.3297 6.5579 6.5579 6.6950 6.6950 8.0261 8.0261 8.3606 8.3606 8.5522 8.5522 8.8273 8.8273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4152-0.0555 ( 12265 PWs) bands (ev): -20.3660 -20.3660 -20.2903 -20.2903 -20.2594 -20.2594 -20.2585 -20.2585 -20.2386 -20.2386 -19.0293 -19.0293 -18.9632 -18.9632 -18.9623 -18.9623 -18.9254 -18.9254 -18.8952 -18.8952 -18.8947 -18.8947 -18.8803 -18.8803 -18.8314 -18.8314 -16.8106 -16.8106 -6.0529 -6.0529 -5.9773 -5.9773 -5.9760 -5.9760 -5.9273 -5.9273 -5.0527 -5.0527 -4.2838 -4.2838 -4.2068 -4.2068 -2.5279 -2.5279 -2.3177 -2.3177 -2.1223 -2.1223 -2.0290 -2.0290 -2.0138 -2.0138 -1.9316 -1.9316 -1.9174 -1.9174 -1.8565 -1.8565 -1.8511 -1.8511 -1.7015 -1.7015 -1.4566 -1.4566 -1.4477 -1.4477 -1.1051 -1.1051 -1.0892 -1.0892 -1.0125 -1.0125 -0.8906 -0.8906 -0.5615 -0.5615 -0.5470 -0.5470 -0.3249 -0.3249 -0.3209 -0.3209 -0.2633 -0.2633 -0.1726 -0.1726 -0.0635 -0.0635 -0.0540 -0.0540 0.1011 0.1011 0.1744 0.1744 0.1825 0.1825 0.2653 0.2653 0.3599 0.3599 0.4743 0.4743 0.4987 0.4987 0.5307 0.5307 0.5501 0.5501 0.7295 0.7295 0.7488 0.7488 0.8290 0.8290 1.7196 1.7196 1.7476 1.7476 2.2191 2.2191 4.8497 4.8497 5.1100 5.1100 5.8358 5.8358 5.9426 5.9426 6.1608 6.1608 6.3768 6.3768 6.6198 6.6198 6.6532 6.6532 7.9907 7.9907 8.3897 8.3897 8.5417 8.5417 8.8699 8.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6710 0.3330 ( 12275 PWs) bands (ev): -20.3266 -20.3266 -20.3003 -20.3003 -20.2914 -20.2914 -20.2611 -20.2611 -20.2353 -20.2353 -19.0409 -19.0409 -18.9694 -18.9694 -18.9603 -18.9603 -18.9080 -18.9080 -18.8956 -18.8956 -18.8886 -18.8886 -18.8764 -18.8764 -18.8407 -18.8407 -16.8105 -16.8105 -6.0229 -6.0229 -6.0089 -6.0089 -5.9757 -5.9757 -5.9158 -5.9158 -5.0400 -5.0400 -4.2724 -4.2724 -4.1946 -4.1946 -2.4454 -2.4454 -2.3810 -2.3810 -2.2020 -2.2020 -2.1320 -2.1320 -2.0713 -2.0713 -2.0537 -2.0537 -1.9100 -1.9100 -1.8550 -1.8550 -1.7985 -1.7985 -1.7363 -1.7363 -1.4386 -1.4386 -1.2609 -1.2609 -1.2260 -1.2260 -1.0420 -1.0420 -0.9860 -0.9860 -0.8215 -0.8215 -0.6089 -0.6089 -0.4218 -0.4218 -0.3957 -0.3957 -0.3674 -0.3674 -0.2207 -0.2207 -0.1366 -0.1366 -0.0811 -0.0811 -0.0586 -0.0586 0.0682 0.0682 0.1955 0.1955 0.2489 0.2489 0.2625 0.2625 0.3413 0.3413 0.3685 0.3685 0.4637 0.4637 0.5375 0.5375 0.6452 0.6452 0.7564 0.7564 0.7696 0.7696 0.8475 0.8475 1.7305 1.7305 1.7720 1.7720 2.2126 2.2126 4.9579 4.9579 5.0437 5.0437 5.6853 5.6853 5.8883 5.8883 6.2045 6.2045 6.3673 6.3673 6.5249 6.5249 6.7967 6.7967 8.0847 8.0847 8.3125 8.3125 8.5832 8.5832 8.7492 8.7492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6710 0.6105 ( 12270 PWs) bands (ev): -20.3323 -20.3323 -20.3006 -20.3006 -20.2916 -20.2916 -20.2614 -20.2614 -20.2283 -20.2283 -19.0396 -19.0396 -18.9736 -18.9736 -18.9539 -18.9539 -18.9093 -18.9093 -18.8919 -18.8919 -18.8889 -18.8889 -18.8831 -18.8831 -18.8399 -18.8399 -16.8105 -16.8105 -6.0294 -6.0294 -6.0034 -6.0034 -5.9788 -5.9788 -5.9153 -5.9153 -5.0421 -5.0421 -4.2745 -4.2745 -4.1954 -4.1954 -2.4460 -2.4460 -2.3860 -2.3860 -2.1772 -2.1772 -2.1213 -2.1213 -2.1006 -2.1006 -2.0803 -2.0803 -1.8961 -1.8961 -1.8354 -1.8354 -1.7420 -1.7420 -1.7279 -1.7279 -1.4898 -1.4898 -1.2492 -1.2492 -1.1795 -1.1795 -1.0598 -1.0598 -0.9308 -0.9308 -0.8279 -0.8279 -0.5771 -0.5771 -0.5218 -0.5218 -0.4503 -0.4503 -0.3000 -0.3000 -0.2547 -0.2547 -0.1962 -0.1962 -0.1054 -0.1054 -0.0861 -0.0861 0.1243 0.1243 0.2090 0.2090 0.2435 0.2435 0.2726 0.2726 0.3258 0.3258 0.4096 0.4096 0.4673 0.4673 0.5054 0.5054 0.6568 0.6568 0.7671 0.7671 0.8002 0.8002 0.8104 0.8104 1.7219 1.7219 1.7774 1.7774 2.2104 2.2104 5.0487 5.0487 5.1116 5.1116 5.6323 5.6323 5.8369 5.8369 6.2011 6.2011 6.3234 6.3234 6.5605 6.5605 6.7227 6.7227 8.0322 8.0322 8.3596 8.3596 8.5782 8.5782 8.7811 8.7811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6710-0.2220 ( 12289 PWs) bands (ev): -20.3207 -20.3207 -20.3026 -20.3026 -20.2850 -20.2850 -20.2649 -20.2649 -20.2419 -20.2419 -19.0416 -19.0416 -18.9704 -18.9704 -18.9614 -18.9614 -18.9098 -18.9098 -18.8934 -18.8934 -18.8847 -18.8847 -18.8770 -18.8770 -18.8410 -18.8410 -16.8105 -16.8105 -6.0284 -6.0284 -5.9926 -5.9926 -5.9839 -5.9839 -5.9147 -5.9147 -5.0381 -5.0381 -4.2700 -4.2700 -4.1945 -4.1945 -2.4484 -2.4484 -2.3794 -2.3794 -2.2095 -2.2095 -2.1153 -2.1153 -2.0716 -2.0716 -2.0347 -2.0347 -1.9147 -1.9147 -1.8900 -1.8900 -1.8297 -1.8297 -1.7396 -1.7396 -1.4299 -1.4299 -1.3024 -1.3024 -1.1831 -1.1831 -1.1179 -1.1179 -0.9122 -0.9122 -0.8964 -0.8964 -0.4987 -0.4987 -0.4705 -0.4705 -0.4257 -0.4257 -0.2830 -0.2830 -0.2351 -0.2351 -0.1209 -0.1209 -0.0754 -0.0754 -0.0267 -0.0267 0.0319 0.0319 0.2097 0.2097 0.2362 0.2362 0.2976 0.2976 0.3242 0.3242 0.3914 0.3914 0.4579 0.4579 0.5422 0.5422 0.6173 0.6173 0.7161 0.7161 0.7679 0.7679 0.8750 0.8750 1.7368 1.7368 1.7706 1.7706 2.2145 2.2145 4.8930 4.8930 4.9839 4.9839 5.6836 5.6836 5.9413 5.9413 6.2234 6.2234 6.3880 6.3880 6.5520 6.5520 6.8374 6.8374 8.1284 8.1284 8.3071 8.3071 8.5379 8.5379 8.7309 8.7309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6710 0.0555 ( 12316 PWs) bands (ev): -20.3119 -20.3119 -20.3060 -20.3060 -20.2787 -20.2787 -20.2656 -20.2656 -20.2533 -20.2533 -19.0420 -19.0420 -18.9695 -18.9695 -18.9668 -18.9668 -18.9039 -18.9039 -18.8955 -18.8955 -18.8816 -18.8816 -18.8785 -18.8785 -18.8410 -18.8410 -16.8105 -16.8105 -6.0225 -6.0225 -5.9936 -5.9936 -5.9883 -5.9883 -5.9114 -5.9114 -5.0360 -5.0360 -4.2664 -4.2664 -4.1956 -4.1956 -2.4635 -2.4635 -2.3884 -2.3884 -2.1883 -2.1883 -2.0920 -2.0920 -2.0520 -2.0520 -1.9961 -1.9961 -1.9696 -1.9696 -1.9243 -1.9243 -1.8622 -1.8622 -1.7247 -1.7247 -1.4267 -1.4267 -1.3866 -1.3866 -1.1514 -1.1514 -1.0609 -1.0609 -0.9797 -0.9797 -0.9359 -0.9359 -0.4387 -0.4387 -0.4150 -0.4150 -0.3380 -0.3380 -0.3091 -0.3091 -0.2432 -0.2432 -0.1858 -0.1858 -0.0778 -0.0778 -0.0493 -0.0493 0.1121 0.1121 0.1974 0.1974 0.2194 0.2194 0.3173 0.3173 0.3535 0.3535 0.4157 0.4157 0.4539 0.4539 0.5098 0.5098 0.5800 0.5800 0.7158 0.7158 0.7400 0.7400 0.9040 0.9040 1.7410 1.7410 1.7723 1.7723 2.2154 2.2154 4.8346 4.8346 4.9289 4.9289 5.6641 5.6641 6.0133 6.0133 6.1855 6.1855 6.4350 6.4350 6.6217 6.6217 6.8563 6.8563 8.2041 8.2041 8.2924 8.2924 8.4777 8.4777 8.7024 8.7024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3521-0.1110 ( 12273 PWs) bands (ev): -20.3818 -20.3818 -20.2954 -20.2954 -20.2701 -20.2701 -20.2547 -20.2547 -20.2123 -20.2123 -19.0124 -19.0124 -18.9833 -18.9833 -18.9524 -18.9524 -18.9166 -18.9166 -18.9098 -18.9098 -18.9000 -18.9000 -18.8740 -18.8740 -18.8298 -18.8298 -16.8105 -16.8105 -6.0641 -6.0641 -6.0239 -6.0239 -5.9644 -5.9644 -5.8996 -5.8996 -5.0381 -5.0381 -4.2568 -4.2568 -4.2215 -4.2215 -2.5369 -2.5369 -2.4167 -2.4167 -2.1563 -2.1563 -2.0942 -2.0942 -2.0488 -2.0488 -2.0010 -2.0010 -1.9044 -1.9044 -1.8612 -1.8612 -1.8182 -1.8182 -1.6367 -1.6367 -1.4166 -1.4166 -1.2645 -1.2645 -1.2120 -1.2120 -1.0846 -1.0846 -0.8871 -0.8871 -0.7788 -0.7788 -0.7138 -0.7138 -0.6147 -0.6147 -0.5045 -0.5045 -0.3524 -0.3524 -0.2125 -0.2125 -0.0960 -0.0960 -0.0214 -0.0214 0.0209 0.0209 0.0757 0.0757 0.2085 0.2085 0.2320 0.2320 0.2827 0.2827 0.3126 0.3126 0.4638 0.4638 0.4857 0.4857 0.5530 0.5530 0.5971 0.5971 0.7233 0.7233 0.7652 0.7652 0.7743 0.7743 1.7054 1.7054 1.7862 1.7862 2.2237 2.2237 4.9737 4.9737 5.2415 5.2415 5.7796 5.7796 5.9501 5.9501 6.1748 6.1748 6.3527 6.3527 6.5446 6.5446 6.8003 6.8003 7.7988 7.7988 8.2456 8.2456 8.5517 8.5517 8.9046 8.9046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3521 0.1665 ( 12274 PWs) bands (ev): -20.3783 -20.3783 -20.2935 -20.2935 -20.2731 -20.2731 -20.2553 -20.2553 -20.2145 -20.2145 -19.0149 -19.0149 -18.9810 -18.9810 -18.9555 -18.9555 -18.9203 -18.9203 -18.9079 -18.9079 -18.8931 -18.8931 -18.8745 -18.8745 -18.8307 -18.8307 -16.8105 -16.8105 -6.0705 -6.0705 -6.0090 -6.0090 -5.9712 -5.9712 -5.8980 -5.8980 -5.0360 -5.0360 -4.2544 -4.2544 -4.2205 -4.2205 -2.5141 -2.5141 -2.4328 -2.4328 -2.1399 -2.1399 -2.0849 -2.0849 -2.0619 -2.0619 -2.0356 -2.0356 -1.9638 -1.9638 -1.8800 -1.8800 -1.7667 -1.7667 -1.6537 -1.6537 -1.4306 -1.4306 -1.2852 -1.2852 -1.1730 -1.1730 -1.0821 -1.0821 -0.8535 -0.8535 -0.8071 -0.8071 -0.6904 -0.6904 -0.6154 -0.6154 -0.4788 -0.4788 -0.4097 -0.4097 -0.1757 -0.1757 -0.0758 -0.0758 -0.0112 -0.0112 0.0030 0.0030 0.0897 0.0897 0.2139 0.2139 0.2433 0.2433 0.2697 0.2697 0.3239 0.3239 0.4255 0.4255 0.4977 0.4977 0.5390 0.5390 0.5890 0.5890 0.7332 0.7332 0.7493 0.7493 0.8095 0.8095 1.7153 1.7153 1.7805 1.7805 2.2237 2.2237 4.9596 4.9596 5.2025 5.2025 5.7444 5.7444 5.9656 5.9656 6.2129 6.2129 6.3687 6.3687 6.5184 6.5184 6.8549 6.8549 7.8120 7.8120 8.2217 8.2217 8.5595 8.5595 8.8841 8.8841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3521-0.6660 ( 12285 PWs) bands (ev): -20.3444 -20.3444 -20.3069 -20.3069 -20.2713 -20.2713 -20.2635 -20.2635 -20.2314 -20.2314 -19.0243 -19.0243 -18.9782 -18.9782 -18.9676 -18.9676 -18.9273 -18.9273 -18.8916 -18.8916 -18.8799 -18.8799 -18.8669 -18.8669 -18.8391 -18.8391 -16.8105 -16.8105 -6.0444 -6.0444 -6.0311 -6.0311 -5.9663 -5.9663 -5.8885 -5.8885 -5.0209 -5.0209 -4.2341 -4.2341 -4.2141 -4.2141 -2.5068 -2.5068 -2.3837 -2.3837 -2.2263 -2.2263 -2.1531 -2.1531 -2.0919 -2.0919 -2.0674 -2.0674 -1.9751 -1.9751 -1.9463 -1.9463 -1.8342 -1.8342 -1.7263 -1.7263 -1.3421 -1.3421 -1.3164 -1.3164 -1.2882 -1.2882 -0.9953 -0.9953 -0.9005 -0.9005 -0.7952 -0.7952 -0.5917 -0.5917 -0.4982 -0.4982 -0.4872 -0.4872 -0.2746 -0.2746 -0.1687 -0.1687 -0.0779 -0.0779 0.0158 0.0158 0.0589 0.0589 0.0914 0.0914 0.1893 0.1893 0.2250 0.2250 0.2784 0.2784 0.3239 0.3239 0.4259 0.4259 0.4479 0.4479 0.5011 0.5011 0.6249 0.6249 0.7048 0.7048 0.7435 0.7435 0.8768 0.8768 1.7479 1.7479 1.7962 1.7962 2.2199 2.2199 4.8645 4.8645 5.0230 5.0230 5.5327 5.5327 6.1424 6.1424 6.2889 6.2889 6.4315 6.4315 6.5465 6.5465 7.0300 7.0300 7.9457 7.9457 8.1368 8.1368 8.5636 8.5636 8.7131 8.7131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3521-0.3885 ( 12271 PWs) bands (ev): -20.3526 -20.3526 -20.3000 -20.3000 -20.2743 -20.2743 -20.2618 -20.2618 -20.2282 -20.2282 -19.0232 -19.0232 -18.9766 -18.9766 -18.9679 -18.9679 -18.9264 -18.9264 -18.8943 -18.8943 -18.8801 -18.8801 -18.8696 -18.8696 -18.8373 -18.8373 -16.8105 -16.8105 -6.0559 -6.0559 -6.0184 -6.0184 -5.9684 -5.9684 -5.8905 -5.8905 -5.0233 -5.0233 -4.2371 -4.2371 -4.2156 -4.2156 -2.4894 -2.4894 -2.4142 -2.4142 -2.2211 -2.2211 -2.1347 -2.1347 -2.0838 -2.0838 -2.0458 -2.0458 -1.9845 -1.9845 -1.9476 -1.9476 -1.8264 -1.8264 -1.7051 -1.7051 -1.3702 -1.3702 -1.3071 -1.3071 -1.2612 -1.2612 -1.0125 -1.0125 -0.8788 -0.8788 -0.8070 -0.8070 -0.6012 -0.6012 -0.5318 -0.5318 -0.4541 -0.4541 -0.3494 -0.3494 -0.1647 -0.1647 -0.0292 -0.0292 -0.0006 -0.0006 0.0490 0.0490 0.0930 0.0930 0.1854 0.1854 0.2280 0.2280 0.2732 0.2732 0.3190 0.3190 0.4344 0.4344 0.4613 0.4613 0.5021 0.5021 0.6060 0.6060 0.7192 0.7192 0.7460 0.7460 0.8660 0.8660 1.7507 1.7507 1.7851 1.7851 2.2207 2.2207 4.8759 4.8759 5.0505 5.0505 5.5622 5.5622 6.1195 6.1195 6.3011 6.3011 6.3945 6.3945 6.5420 6.5420 7.0098 7.0098 7.9159 7.9159 8.1534 8.1534 8.5587 8.5587 8.7481 8.7481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0963 0.0000 ( 12239 PWs) bands (ev): -20.4166 -20.4166 -20.2789 -20.2789 -20.2632 -20.2632 -20.2511 -20.2511 -20.2033 -20.2033 -18.9838 -18.9838 -18.9795 -18.9795 -18.9499 -18.9499 -18.9293 -18.9293 -18.9264 -18.9264 -18.9054 -18.9054 -18.8816 -18.8816 -18.8224 -18.8224 -16.8105 -16.8105 -6.0866 -6.0866 -6.0109 -6.0109 -5.9797 -5.9797 -5.9060 -5.9060 -5.0419 -5.0419 -4.2521 -4.2521 -4.2363 -4.2363 -2.6335 -2.6335 -2.3877 -2.3877 -2.0844 -2.0844 -2.0548 -2.0548 -2.0123 -2.0123 -1.9894 -1.9894 -1.8918 -1.8918 -1.8415 -1.8415 -1.7673 -1.7673 -1.6059 -1.6059 -1.3950 -1.3950 -1.2389 -1.2389 -1.1754 -1.1754 -1.1068 -1.1068 -0.8573 -0.8573 -0.7885 -0.7885 -0.7677 -0.7677 -0.6217 -0.6217 -0.6096 -0.6096 -0.5042 -0.5042 -0.1930 -0.1930 -0.1181 -0.1181 -0.0322 -0.0322 0.0320 0.0320 0.0962 0.0962 0.1755 0.1755 0.2605 0.2605 0.3841 0.3841 0.4162 0.4162 0.4252 0.4252 0.4641 0.4641 0.5485 0.5485 0.6103 0.6103 0.6655 0.6655 0.7155 0.7155 0.7504 0.7504 1.7007 1.7007 1.7605 1.7605 2.2321 2.2321 4.9547 4.9547 5.4445 5.4445 5.7640 5.7640 6.0623 6.0623 6.2768 6.2768 6.3329 6.3329 6.5443 6.5443 6.7123 6.7123 7.6106 7.6106 8.2961 8.2961 8.5069 8.5069 8.9959 8.9959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0963 0.2775 ( 12271 PWs) bands (ev): -20.3957 -20.3957 -20.2891 -20.2891 -20.2699 -20.2699 -20.2542 -20.2542 -20.2063 -20.2063 -18.9970 -18.9970 -18.9749 -18.9749 -18.9624 -18.9624 -18.9425 -18.9425 -18.9063 -18.9063 -18.8926 -18.8926 -18.8738 -18.8738 -18.8266 -18.8266 -16.8105 -16.8105 -6.0785 -6.0785 -6.0311 -6.0311 -5.9611 -5.9611 -5.8925 -5.8925 -5.0313 -5.0313 -4.2390 -4.2390 -4.2323 -4.2323 -2.5668 -2.5668 -2.4435 -2.4435 -2.1789 -2.1789 -2.0689 -2.0689 -2.0278 -2.0278 -1.9880 -1.9880 -1.9374 -1.9374 -1.9161 -1.9161 -1.8236 -1.8236 -1.6240 -1.6240 -1.3383 -1.3383 -1.2939 -1.2939 -1.2724 -1.2724 -1.0212 -1.0212 -0.8432 -0.8432 -0.7546 -0.7546 -0.6792 -0.6792 -0.6689 -0.6689 -0.6297 -0.6297 -0.3305 -0.3305 -0.1791 -0.1791 -0.0711 -0.0711 0.0182 0.0182 0.0361 0.0361 0.1258 0.1258 0.1397 0.1397 0.1932 0.1932 0.3539 0.3539 0.4027 0.4027 0.4302 0.4302 0.5113 0.5113 0.5309 0.5309 0.5694 0.5694 0.7111 0.7111 0.7344 0.7344 0.7664 0.7664 1.7304 1.7304 1.7708 1.7708 2.2290 2.2290 4.9258 4.9258 5.3044 5.3044 5.6679 5.6679 6.0711 6.0711 6.3081 6.3081 6.4198 6.4198 6.4543 6.4543 6.9259 6.9259 7.6811 7.6811 8.1799 8.1799 8.5005 8.5005 8.9269 8.9269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0963-0.5550 ( 12272 PWs) bands (ev): -20.3458 -20.3458 -20.3411 -20.3411 -20.2642 -20.2642 -20.2558 -20.2558 -20.2106 -20.2106 -19.0041 -19.0041 -18.9839 -18.9839 -18.9577 -18.9577 -18.9513 -18.9513 -18.8939 -18.8939 -18.8896 -18.8896 -18.8595 -18.8595 -18.8337 -18.8337 -16.8105 -16.8105 -6.0751 -6.0751 -6.0369 -6.0369 -5.9573 -5.9573 -5.8728 -5.8728 -5.0219 -5.0219 -4.2420 -4.2420 -4.2121 -4.2121 -2.5053 -2.5053 -2.4412 -2.4412 -2.2111 -2.2111 -2.1735 -2.1735 -2.1110 -2.1110 -2.0827 -2.0827 -1.9452 -1.9452 -1.8752 -1.8752 -1.8273 -1.8273 -1.6792 -1.6792 -1.3955 -1.3955 -1.3517 -1.3517 -1.2141 -1.2141 -0.9874 -0.9874 -0.8545 -0.8545 -0.7066 -0.7066 -0.6715 -0.6715 -0.6391 -0.6391 -0.5566 -0.5566 -0.2750 -0.2750 -0.1336 -0.1336 -0.0213 -0.0213 0.0049 0.0049 0.0463 0.0463 0.1367 0.1367 0.1814 0.1814 0.2039 0.2039 0.3142 0.3142 0.3695 0.3695 0.4265 0.4265 0.4305 0.4305 0.5673 0.5673 0.5819 0.5819 0.6837 0.6837 0.7430 0.7430 0.8344 0.8344 1.7148 1.7148 1.8285 1.8285 2.2258 2.2258 4.9355 4.9355 5.2080 5.2080 5.4659 5.4659 6.1361 6.1361 6.2632 6.2632 6.3847 6.3847 6.6195 6.6195 7.0541 7.0541 7.7892 7.7892 8.0252 8.0252 8.5490 8.5490 8.8189 8.8189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3189 0.2220 ( 12274 PWs) bands (ev): -20.3487 -20.3487 -20.2929 -20.2929 -20.2768 -20.2768 -20.2613 -20.2613 -20.2341 -20.2341 -19.0370 -19.0370 -18.9662 -18.9662 -18.9585 -18.9585 -18.9198 -18.9198 -18.8949 -18.8949 -18.8887 -18.8887 -18.8792 -18.8792 -18.8365 -18.8365 -16.8105 -16.8105 -6.0398 -6.0398 -5.9918 -5.9918 -5.9747 -5.9747 -5.9222 -5.9222 -5.0454 -5.0454 -4.2779 -4.2779 -4.1987 -4.1987 -2.4546 -2.4546 -2.3813 -2.3813 -2.1875 -2.1875 -2.0831 -2.0831 -2.0559 -2.0559 -2.0277 -2.0277 -1.8994 -1.8994 -1.8440 -1.8440 -1.8074 -1.8074 -1.7294 -1.7294 -1.4293 -1.4293 -1.3031 -1.3031 -1.1676 -1.1676 -1.1472 -1.1472 -0.9294 -0.9294 -0.8000 -0.8000 -0.6137 -0.6137 -0.5596 -0.5596 -0.4394 -0.4394 -0.2892 -0.2892 -0.2307 -0.2307 -0.1411 -0.1411 -0.0426 -0.0426 -0.0281 -0.0281 0.0490 0.0490 0.1998 0.1998 0.2421 0.2421 0.2586 0.2586 0.3029 0.3029 0.4182 0.4182 0.4596 0.4596 0.5648 0.5648 0.6138 0.6138 0.7249 0.7249 0.7829 0.7829 0.8321 0.8321 1.7281 1.7281 1.7578 1.7578 2.2164 2.2164 4.9179 4.9179 5.0874 5.0874 5.8081 5.8081 5.8497 5.8497 6.1949 6.1949 6.3982 6.3982 6.4718 6.4718 6.7605 6.7605 8.0400 8.0400 8.3375 8.3375 8.5582 8.5582 8.8264 8.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3189 0.4995 ( 12282 PWs) bands (ev): -20.3206 -20.3206 -20.3052 -20.3052 -20.2921 -20.2921 -20.2618 -20.2618 -20.2351 -20.2351 -19.0413 -19.0413 -18.9710 -18.9710 -18.9593 -18.9593 -18.9070 -18.9070 -18.8954 -18.8954 -18.8875 -18.8875 -18.8771 -18.8771 -18.8412 -18.8412 -16.8105 -16.8105 -6.0224 -6.0224 -6.0084 -6.0084 -5.9770 -5.9770 -5.9148 -5.9148 -5.0394 -5.0394 -4.2716 -4.2716 -4.1942 -4.1942 -2.4527 -2.4527 -2.3716 -2.3716 -2.1938 -2.1938 -2.1414 -2.1414 -2.0797 -2.0797 -2.0597 -2.0597 -1.9100 -1.9100 -1.8611 -1.8611 -1.7908 -1.7908 -1.7365 -1.7365 -1.4449 -1.4449 -1.2592 -1.2592 -1.2191 -1.2191 -1.0501 -1.0501 -0.9736 -0.9736 -0.8334 -0.8334 -0.5969 -0.5969 -0.4162 -0.4162 -0.3776 -0.3776 -0.3697 -0.3697 -0.2183 -0.2183 -0.1700 -0.1700 -0.0793 -0.0793 -0.0647 -0.0647 0.0733 0.0733 0.2039 0.2039 0.2450 0.2450 0.2690 0.2690 0.3524 0.3524 0.3693 0.3693 0.4502 0.4502 0.5359 0.5359 0.6475 0.6475 0.7570 0.7570 0.7719 0.7719 0.8483 0.8483 1.7303 1.7303 1.7748 1.7748 2.2120 2.2120 4.9710 4.9710 5.0322 5.0322 5.6677 5.6677 5.8818 5.8818 6.2276 6.2276 6.3537 6.3537 6.5332 6.5332 6.7995 6.7995 8.0861 8.0861 8.3195 8.3195 8.5793 8.5793 8.7397 8.7397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3189-0.3330 ( 12278 PWs) bands (ev): -20.3389 -20.3389 -20.2957 -20.2957 -20.2822 -20.2822 -20.2634 -20.2634 -20.2342 -20.2342 -19.0393 -19.0393 -18.9699 -18.9699 -18.9561 -18.9561 -18.9173 -18.9173 -18.8915 -18.8915 -18.8888 -18.8888 -18.8786 -18.8786 -18.8387 -18.8387 -16.8105 -16.8105 -6.0357 -6.0357 -5.9922 -5.9922 -5.9783 -5.9783 -5.9193 -5.9193 -5.0425 -5.0425 -4.2752 -4.2752 -4.1961 -4.1961 -2.4288 -2.4288 -2.3994 -2.3994 -2.1984 -2.1984 -2.0963 -2.0963 -2.0828 -2.0828 -2.0487 -2.0487 -1.8946 -1.8946 -1.8548 -1.8548 -1.7966 -1.7966 -1.7387 -1.7387 -1.4347 -1.4347 -1.2677 -1.2677 -1.1822 -1.1822 -1.1439 -1.1439 -0.9074 -0.9074 -0.8186 -0.8186 -0.5715 -0.5715 -0.5435 -0.5435 -0.4833 -0.4833 -0.2695 -0.2695 -0.2223 -0.2223 -0.1422 -0.1422 -0.0623 -0.0623 -0.0312 -0.0312 0.0480 0.0480 0.2105 0.2105 0.2461 0.2461 0.2714 0.2714 0.3011 0.3011 0.4040 0.4040 0.4544 0.4544 0.5577 0.5577 0.6347 0.6347 0.7217 0.7217 0.7858 0.7858 0.8391 0.8391 1.7298 1.7298 1.7650 1.7650 2.2150 2.2150 4.9386 4.9386 5.0601 5.0601 5.7586 5.7586 5.8544 5.8544 6.2144 6.2144 6.3730 6.3730 6.4898 6.4898 6.7885 6.7885 8.0600 8.0600 8.3291 8.3291 8.5624 8.5624 8.7924 8.7924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3189-0.0555 ( 12279 PWs) bands (ev): -20.3567 -20.3567 -20.2913 -20.2913 -20.2729 -20.2729 -20.2589 -20.2589 -20.2336 -20.2336 -19.0340 -19.0340 -18.9652 -18.9652 -18.9597 -18.9597 -18.9211 -18.9211 -18.8953 -18.8953 -18.8908 -18.8908 -18.8809 -18.8809 -18.8343 -18.8343 -16.8106 -16.8106 -6.0449 -6.0449 -5.9872 -5.9872 -5.9756 -5.9756 -5.9235 -5.9235 -5.0485 -5.0485 -4.2804 -4.2804 -4.2019 -4.2019 -2.4880 -2.4880 -2.3568 -2.3568 -2.1617 -2.1617 -2.0695 -2.0695 -2.0400 -2.0400 -1.9928 -1.9928 -1.9085 -1.9085 -1.8451 -1.8451 -1.8127 -1.8127 -1.7047 -1.7047 -1.4580 -1.4580 -1.3388 -1.3388 -1.1862 -1.1862 -1.0786 -1.0786 -0.9694 -0.9694 -0.8230 -0.8230 -0.5985 -0.5985 -0.5659 -0.5659 -0.3726 -0.3726 -0.3248 -0.3248 -0.2633 -0.2633 -0.1574 -0.1574 -0.0726 -0.0726 -0.0096 -0.0096 0.0745 0.0745 0.1899 0.1899 0.2213 0.2213 0.2664 0.2664 0.3137 0.3137 0.4307 0.4307 0.4972 0.4972 0.5369 0.5369 0.5912 0.5912 0.7372 0.7372 0.7762 0.7762 0.8229 0.8229 1.7224 1.7224 1.7558 1.7558 2.2170 2.2170 4.9073 4.9073 5.1145 5.1145 5.7632 5.7632 5.9067 5.9067 6.2125 6.2125 6.3616 6.3616 6.5442 6.5442 6.6922 6.6922 8.0151 8.0151 8.3663 8.3663 8.5417 8.5417 8.8559 8.8559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5747 0.3330 ( 12275 PWs) bands (ev): -20.3269 -20.3269 -20.3011 -20.3011 -20.2887 -20.2887 -20.2635 -20.2635 -20.2344 -20.2344 -19.0408 -19.0408 -18.9722 -18.9722 -18.9564 -18.9564 -18.9125 -18.9125 -18.8916 -18.8916 -18.8865 -18.8865 -18.8793 -18.8793 -18.8406 -18.8406 -16.8105 -16.8105 -6.0312 -6.0312 -5.9949 -5.9949 -5.9811 -5.9811 -5.9160 -5.9160 -5.0402 -5.0402 -4.2726 -4.2726 -4.1945 -4.1945 -2.4450 -2.4450 -2.3763 -2.3763 -2.1989 -2.1989 -2.1185 -2.1185 -2.0954 -2.0954 -2.0626 -2.0626 -1.8979 -1.8979 -1.8624 -1.8624 -1.7933 -1.7933 -1.7354 -1.7354 -1.4466 -1.4466 -1.2456 -1.2456 -1.1981 -1.1981 -1.1264 -1.1264 -0.8943 -0.8943 -0.8563 -0.8563 -0.5455 -0.5455 -0.4995 -0.4995 -0.4692 -0.4692 -0.2849 -0.2849 -0.2267 -0.2267 -0.1485 -0.1485 -0.0753 -0.0753 -0.0531 -0.0531 0.0552 0.0552 0.2236 0.2236 0.2355 0.2355 0.2904 0.2904 0.3155 0.3155 0.3753 0.3753 0.4614 0.4614 0.5459 0.5459 0.6477 0.6477 0.7284 0.7284 0.7860 0.7860 0.8447 0.8447 1.7300 1.7300 1.7729 1.7729 2.2130 2.2130 4.9659 4.9659 5.0349 5.0349 5.6954 5.6954 5.8586 5.8586 6.2595 6.2595 6.3363 6.3363 6.5185 6.5185 6.8005 6.8005 8.0746 8.0746 8.3316 8.3316 8.5644 8.5644 8.7577 8.7577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5747 0.6105 ( 12270 PWs) bands (ev): -20.3322 -20.3322 -20.3003 -20.3003 -20.2925 -20.2925 -20.2606 -20.2606 -20.2286 -20.2286 -19.0396 -19.0396 -18.9727 -18.9727 -18.9555 -18.9555 -18.9059 -18.9059 -18.8959 -18.8959 -18.8899 -18.8899 -18.8808 -18.8808 -18.8399 -18.8399 -16.8105 -16.8105 -6.0250 -6.0250 -6.0097 -6.0097 -5.9771 -5.9771 -5.9152 -5.9152 -5.0421 -5.0421 -4.2744 -4.2744 -4.1954 -4.1954 -2.4467 -2.4467 -2.3867 -2.3867 -2.1848 -2.1848 -2.1258 -2.1258 -2.0867 -2.0867 -2.0759 -2.0759 -1.8998 -1.8998 -1.8377 -1.8377 -1.7543 -1.7543 -1.7113 -1.7113 -1.4930 -1.4930 -1.2496 -1.2496 -1.1766 -1.1766 -1.0515 -1.0515 -0.9578 -0.9578 -0.8170 -0.8170 -0.6066 -0.6066 -0.4792 -0.4792 -0.4239 -0.4239 -0.3467 -0.3467 -0.2480 -0.2480 -0.1838 -0.1838 -0.1028 -0.1028 -0.0883 -0.0883 0.1285 0.1285 0.2083 0.2083 0.2281 0.2281 0.2667 0.2667 0.3358 0.3358 0.4032 0.4032 0.4593 0.4593 0.5154 0.5154 0.6606 0.6606 0.7740 0.7740 0.7895 0.7895 0.8155 0.8155 1.7221 1.7221 1.7770 1.7770 2.2102 2.2102 5.0401 5.0401 5.1212 5.1212 5.6341 5.6341 5.8375 5.8375 6.1881 6.1881 6.3356 6.3356 6.5577 6.5577 6.7226 6.7226 8.0352 8.0352 8.3527 8.3527 8.5862 8.5862 8.7776 8.7776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5747-0.2220 ( 12289 PWs) bands (ev): -20.3205 -20.3205 -20.3022 -20.3022 -20.2868 -20.2868 -20.2629 -20.2629 -20.2426 -20.2426 -19.0416 -19.0416 -18.9682 -18.9682 -18.9641 -18.9641 -18.9079 -18.9079 -18.8950 -18.8950 -18.8859 -18.8859 -18.8757 -18.8757 -18.8411 -18.8411 -16.8105 -16.8105 -6.0246 -6.0246 -6.0013 -6.0013 -5.9792 -5.9792 -5.9146 -5.9146 -5.0381 -5.0381 -4.2698 -4.2698 -4.1946 -4.1946 -2.4484 -2.4484 -2.3828 -2.3828 -2.2042 -2.2042 -2.1329 -2.1329 -2.0475 -2.0475 -2.0339 -2.0339 -1.9312 -1.9312 -1.8756 -1.8756 -1.8326 -1.8326 -1.7449 -1.7449 -1.4171 -1.4171 -1.3217 -1.3217 -1.2034 -1.2034 -1.0504 -1.0504 -0.9883 -0.9883 -0.8618 -0.8618 -0.5513 -0.5513 -0.4135 -0.4135 -0.3883 -0.3883 -0.3231 -0.3231 -0.2086 -0.2086 -0.1527 -0.1527 -0.0741 -0.0741 -0.0364 -0.0364 0.0550 0.0550 0.1954 0.1954 0.2417 0.2417 0.2818 0.2818 0.3426 0.3426 0.3931 0.3931 0.4573 0.4573 0.5310 0.5310 0.6138 0.6138 0.7362 0.7362 0.7573 0.7573 0.8763 0.8763 1.7371 1.7371 1.7701 1.7701 2.2144 2.2144 4.8916 4.8916 4.9855 4.9855 5.6781 5.6781 5.9645 5.9645 6.1936 6.1936 6.3946 6.3946 6.5594 6.5594 6.8347 6.8347 8.1376 8.1376 8.2919 8.2919 8.5490 8.5490 8.7265 8.7265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5747 0.0555 ( 12316 PWs) bands (ev): -20.3120 -20.3120 -20.3058 -20.3058 -20.2791 -20.2791 -20.2650 -20.2650 -20.2535 -20.2535 -19.0420 -19.0420 -18.9689 -18.9689 -18.9675 -18.9675 -18.9036 -18.9036 -18.8958 -18.8958 -18.8821 -18.8821 -18.8781 -18.8781 -18.8410 -18.8410 -16.8105 -16.8105 -6.0220 -6.0220 -5.9956 -5.9956 -5.9868 -5.9868 -5.9114 -5.9114 -5.0360 -5.0360 -4.2664 -4.2664 -4.1956 -4.1956 -2.4636 -2.4636 -2.3887 -2.3887 -2.1870 -2.1870 -2.0996 -2.0996 -2.0395 -2.0395 -2.0028 -2.0028 -1.9682 -1.9682 -1.9248 -1.9248 -1.8618 -1.8618 -1.7255 -1.7255 -1.4219 -1.4219 -1.3918 -1.3918 -1.1555 -1.1555 -1.0372 -1.0372 -1.0073 -1.0073 -0.9274 -0.9274 -0.4548 -0.4548 -0.3935 -0.3935 -0.3451 -0.3451 -0.3042 -0.3042 -0.2242 -0.2242 -0.2111 -0.2111 -0.0767 -0.0767 -0.0477 -0.0477 0.1147 0.1147 0.1947 0.1947 0.2200 0.2200 0.3144 0.3144 0.3580 0.3580 0.4192 0.4192 0.4494 0.4494 0.5087 0.5087 0.5794 0.5794 0.7199 0.7199 0.7372 0.7372 0.9041 0.9041 1.7410 1.7410 1.7722 1.7722 2.2154 2.2154 4.8346 4.8346 4.9289 4.9289 5.6636 5.6636 6.0166 6.0166 6.1818 6.1818 6.4351 6.4351 6.6227 6.6227 6.8559 6.8559 8.2070 8.2070 8.2881 8.2881 8.4796 8.4796 8.7020 8.7020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8305 0.4440 ( 12272 PWs) bands (ev): -20.3415 -20.3415 -20.3382 -20.3382 -20.2701 -20.2701 -20.2537 -20.2537 -20.2120 -20.2120 -19.0172 -19.0172 -18.9913 -18.9913 -18.9471 -18.9471 -18.9180 -18.9180 -18.9052 -18.9052 -18.8974 -18.8974 -18.8662 -18.8662 -18.8346 -18.8346 -16.8105 -16.8105 -6.0631 -6.0631 -6.0288 -6.0288 -5.9617 -5.9617 -5.8862 -5.8862 -5.0330 -5.0330 -4.2556 -4.2556 -4.2134 -4.2134 -2.5020 -2.5020 -2.4054 -2.4054 -2.2060 -2.2060 -2.1431 -2.1431 -2.0969 -2.0969 -2.0501 -2.0501 -1.9494 -1.9494 -1.8468 -1.8468 -1.7556 -1.7556 -1.6695 -1.6695 -1.4583 -1.4583 -1.2504 -1.2504 -1.1724 -1.1724 -1.1017 -1.1017 -0.8553 -0.8553 -0.7698 -0.7698 -0.7236 -0.7236 -0.6197 -0.6197 -0.4583 -0.4583 -0.2861 -0.2861 -0.1807 -0.1807 -0.0982 -0.0982 -0.0808 -0.0808 -0.0107 -0.0107 0.1219 0.1219 0.2284 0.2284 0.2506 0.2506 0.2560 0.2560 0.3437 0.3437 0.3876 0.3876 0.4898 0.4898 0.5411 0.5411 0.6439 0.6439 0.7091 0.7091 0.7672 0.7672 0.8123 0.8123 1.6940 1.6940 1.8211 1.8211 2.2205 2.2205 5.0470 5.0470 5.1816 5.1816 5.6906 5.6906 5.8826 5.8826 6.1710 6.1710 6.3044 6.3044 6.6346 6.6346 6.8773 6.8773 7.8641 7.8641 8.1420 8.1420 8.6187 8.6187 8.8179 8.8179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8305 0.7215 ( 12272 PWs) bands (ev): -20.3399 -20.3399 -20.3347 -20.3347 -20.2703 -20.2703 -20.2553 -20.2553 -20.2159 -20.2159 -19.0193 -19.0193 -18.9887 -18.9887 -18.9517 -18.9517 -18.9209 -18.9209 -18.9019 -18.9019 -18.8924 -18.8924 -18.8660 -18.8660 -18.8357 -18.8357 -16.8105 -16.8105 -6.0605 -6.0605 -6.0280 -6.0280 -5.9621 -5.9621 -5.8868 -5.8868 -5.0302 -5.0302 -4.2512 -4.2512 -4.2131 -4.2131 -2.5022 -2.5022 -2.3980 -2.3980 -2.2008 -2.2008 -2.1526 -2.1526 -2.0963 -2.0963 -2.0746 -2.0746 -1.9534 -1.9534 -1.8650 -1.8650 -1.7639 -1.7639 -1.6907 -1.6907 -1.4297 -1.4297 -1.2741 -1.2741 -1.1923 -1.1923 -1.0766 -1.0766 -0.8659 -0.8659 -0.7734 -0.7734 -0.7008 -0.7008 -0.5937 -0.5937 -0.4476 -0.4476 -0.2816 -0.2816 -0.1886 -0.1886 -0.0925 -0.0925 -0.0619 -0.0619 0.0031 0.0031 0.1202 0.1202 0.2245 0.2245 0.2484 0.2484 0.2576 0.2576 0.3411 0.3411 0.3889 0.3889 0.4762 0.4762 0.5391 0.5391 0.6396 0.6396 0.7109 0.7109 0.7631 0.7631 0.8244 0.8244 1.7048 1.7048 1.8176 1.8176 2.2203 2.2203 5.0075 5.0075 5.1360 5.1360 5.6417 5.6417 5.9422 5.9422 6.2201 6.2201 6.3379 6.3379 6.5936 6.5936 6.9250 6.9250 7.8839 7.8839 8.1331 8.1331 8.6137 8.6137 8.7918 8.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8305-0.1110 ( 12294 PWs) bands (ev): -20.3278 -20.3278 -20.3019 -20.3019 -20.2719 -20.2719 -20.2682 -20.2682 -20.2491 -20.2491 -19.0275 -19.0275 -18.9766 -18.9766 -18.9727 -18.9727 -18.9319 -18.9319 -18.8842 -18.8842 -18.8696 -18.8696 -18.8657 -18.8657 -18.8453 -18.8453 -16.8104 -16.8104 -6.0369 -6.0369 -6.0211 -6.0211 -5.9805 -5.9805 -5.8834 -5.8834 -5.0129 -5.0129 -4.2215 -4.2215 -4.2115 -4.2115 -2.5178 -2.5178 -2.3763 -2.3763 -2.1873 -2.1873 -2.1766 -2.1766 -2.0900 -2.0900 -2.0670 -2.0670 -2.0369 -2.0369 -2.0249 -2.0249 -1.8133 -1.8133 -1.8012 -1.8012 -1.3519 -1.3519 -1.3250 -1.3250 -1.3007 -1.3007 -0.9449 -0.9449 -0.8902 -0.8902 -0.8495 -0.8495 -0.5159 -0.5159 -0.4756 -0.4756 -0.3904 -0.3904 -0.2631 -0.2631 -0.1788 -0.1788 -0.1216 -0.1216 0.0537 0.0537 0.0952 0.0952 0.1072 0.1072 0.1862 0.1862 0.2058 0.2058 0.2939 0.2939 0.3557 0.3557 0.4002 0.4002 0.4378 0.4378 0.4544 0.4544 0.6457 0.6457 0.6695 0.6695 0.7204 0.7204 0.9367 0.9367 1.7646 1.7646 1.7996 1.7996 2.2187 2.2187 4.7890 4.7890 4.9287 4.9287 5.4516 5.4516 6.2153 6.2153 6.3346 6.3346 6.4643 6.4643 6.6185 6.6185 7.0986 7.0986 8.0227 8.0227 8.1334 8.1334 8.5594 8.5594 8.5839 8.5839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8305 0.1665 ( 12298 PWs) bands (ev): -20.3300 -20.3300 -20.3096 -20.3096 -20.2715 -20.2715 -20.2654 -20.2654 -20.2420 -20.2420 -19.0266 -19.0266 -18.9783 -18.9783 -18.9699 -18.9699 -18.9304 -18.9304 -18.8870 -18.8870 -18.8732 -18.8732 -18.8656 -18.8656 -18.8431 -18.8431 -16.8105 -16.8105 -6.0417 -6.0417 -6.0232 -6.0232 -5.9747 -5.9747 -5.8848 -5.8848 -5.0156 -5.0156 -4.2266 -4.2266 -4.2116 -4.2116 -2.5122 -2.5122 -2.3747 -2.3747 -2.2020 -2.2020 -2.1771 -2.1771 -2.1017 -2.1017 -2.0722 -2.0722 -2.0142 -2.0142 -1.9893 -1.9893 -1.8076 -1.8076 -1.7818 -1.7818 -1.3571 -1.3571 -1.3187 -1.3187 -1.2899 -1.2899 -0.9719 -0.9719 -0.8851 -0.8851 -0.8307 -0.8307 -0.5519 -0.5519 -0.4772 -0.4772 -0.4219 -0.4219 -0.2512 -0.2512 -0.1966 -0.1966 -0.0985 -0.0985 0.0457 0.0457 0.0739 0.0739 0.1035 0.1035 0.1880 0.1880 0.2177 0.2177 0.2832 0.2832 0.3482 0.3482 0.3991 0.3991 0.4446 0.4446 0.4760 0.4760 0.6400 0.6400 0.6760 0.6760 0.7331 0.7331 0.9171 0.9171 1.7575 1.7575 1.8004 1.8004 2.2190 2.2190 4.8209 4.8209 4.9560 4.9560 5.4751 5.4751 6.1829 6.1829 6.3329 6.3329 6.4489 6.4489 6.5908 6.5908 7.0774 7.0774 8.0020 8.0020 8.1206 8.1206 8.5708 8.5708 8.6251 8.6251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1927-0.0000 ( 12249 PWs) bands (ev): -20.3777 -20.3777 -20.3258 -20.3258 -20.2618 -20.2618 -20.2511 -20.2511 -20.1990 -20.1990 -18.9996 -18.9996 -18.9874 -18.9874 -18.9417 -18.9417 -18.9375 -18.9375 -18.9130 -18.9130 -18.9058 -18.9058 -18.8626 -18.8626 -18.8284 -18.8284 -16.8105 -16.8105 -6.0857 -6.0857 -6.0323 -6.0323 -5.9625 -5.9625 -5.8754 -5.8754 -5.0340 -5.0340 -4.2565 -4.2565 -4.2195 -4.2195 -2.5320 -2.5320 -2.4676 -2.4676 -2.1888 -2.1888 -2.1398 -2.1398 -2.0827 -2.0827 -1.9676 -1.9676 -1.9044 -1.9044 -1.8152 -1.8152 -1.7776 -1.7776 -1.6509 -1.6509 -1.4806 -1.4806 -1.2599 -1.2599 -1.1714 -1.1714 -1.0885 -1.0885 -0.8768 -0.8768 -0.7339 -0.7339 -0.7116 -0.7116 -0.6461 -0.6461 -0.5435 -0.5435 -0.4244 -0.4244 -0.1175 -0.1175 -0.0678 -0.0678 -0.0525 -0.0525 0.0698 0.0698 0.1161 0.1161 0.1722 0.1722 0.2190 0.2190 0.3370 0.3370 0.3844 0.3844 0.4307 0.4307 0.4539 0.4539 0.5483 0.5483 0.6248 0.6248 0.6743 0.6743 0.7438 0.7438 0.7971 0.7971 1.6752 1.6752 1.8282 1.8282 2.2290 2.2290 5.0559 5.0559 5.3228 5.3228 5.7886 5.7886 5.8731 5.8731 6.1276 6.1276 6.2656 6.2656 6.7697 6.7697 6.8228 6.8228 7.7044 7.7044 8.0994 8.0994 8.5475 8.5475 8.9318 8.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1927 0.2775 ( 12274 PWs) bands (ev): -20.3611 -20.3611 -20.3166 -20.3166 -20.2690 -20.2690 -20.2562 -20.2562 -20.2150 -20.2150 -19.0043 -19.0043 -18.9788 -18.9788 -18.9650 -18.9650 -18.9537 -18.9537 -18.8905 -18.8905 -18.8844 -18.8844 -18.8629 -18.8629 -18.8338 -18.8338 -16.8105 -16.8105 -6.0768 -6.0768 -6.0275 -6.0275 -5.9619 -5.9619 -5.8755 -5.8755 -5.0193 -5.0193 -4.2366 -4.2366 -4.2125 -4.2125 -2.5044 -2.5044 -2.4443 -2.4443 -2.2071 -2.2071 -2.1418 -2.1418 -2.1043 -2.1043 -2.0791 -2.0791 -1.9853 -1.9853 -1.9477 -1.9477 -1.8288 -1.8288 -1.6716 -1.6716 -1.3810 -1.3810 -1.3572 -1.3572 -1.2213 -1.2213 -0.9623 -0.9623 -0.8330 -0.8330 -0.7217 -0.7217 -0.6689 -0.6689 -0.6245 -0.6245 -0.5499 -0.5499 -0.2981 -0.2981 -0.1184 -0.1184 -0.0058 -0.0058 0.0210 0.0210 0.0807 0.0807 0.1429 0.1429 0.1534 0.1534 0.1741 0.1741 0.3204 0.3204 0.3643 0.3643 0.4165 0.4165 0.4602 0.4602 0.5354 0.5354 0.5536 0.5536 0.7021 0.7021 0.7410 0.7410 0.8593 0.8593 1.7378 1.7378 1.8076 1.8076 2.2253 2.2253 4.8812 4.8812 5.1911 5.1911 5.4318 5.4318 6.1822 6.1822 6.3130 6.3130 6.4477 6.4477 6.5588 6.5588 7.0841 7.0841 7.7936 7.7936 8.0344 8.0344 8.5385 8.5385 8.7986 8.7986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1927-0.5550 ( 12276 PWs) bands (ev): -20.3343 -20.3343 -20.3114 -20.3114 -20.2731 -20.2731 -20.2683 -20.2683 -20.2331 -20.2331 -19.0053 -19.0053 -18.9786 -18.9786 -18.9752 -18.9752 -18.9631 -18.9631 -18.8771 -18.8771 -18.8669 -18.8669 -18.8601 -18.8601 -18.8448 -18.8448 -16.8104 -16.8104 -6.0545 -6.0545 -6.0343 -6.0343 -5.9696 -5.9696 -5.8689 -5.8689 -5.0048 -5.0048 -4.2251 -4.2251 -4.1941 -4.1941 -2.5496 -2.5496 -2.2998 -2.2998 -2.2615 -2.2615 -2.1792 -2.1792 -2.1281 -2.1281 -2.0947 -2.0947 -2.0569 -2.0569 -2.0499 -2.0499 -1.9013 -1.9013 -1.7689 -1.7689 -1.3958 -1.3958 -1.2923 -1.2923 -1.2717 -1.2717 -0.8763 -0.8763 -0.7284 -0.7284 -0.7195 -0.7195 -0.7099 -0.7099 -0.6818 -0.6818 -0.3952 -0.3952 -0.2034 -0.2034 -0.0789 -0.0789 -0.0103 -0.0103 0.0768 0.0768 0.1209 0.1209 0.1301 0.1301 0.1448 0.1448 0.1813 0.1813 0.2731 0.2731 0.3838 0.3838 0.3875 0.3875 0.4041 0.4041 0.4655 0.4655 0.6127 0.6127 0.6404 0.6404 0.7612 0.7612 0.9402 0.9402 1.7746 1.7746 1.8111 1.8111 2.2214 2.2214 4.7364 4.7364 5.0992 5.0992 5.2365 5.2365 6.3540 6.3540 6.4368 6.4368 6.4841 6.4841 6.5881 6.5881 7.2114 7.2114 7.9001 7.9001 8.0223 8.0223 8.5097 8.5097 8.6285 8.6285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0631 0.1110 ( 12273 PWs) bands (ev): -20.3819 -20.3819 -20.2944 -20.2944 -20.2720 -20.2720 -20.2537 -20.2537 -20.2123 -20.2123 -19.0125 -19.0125 -18.9835 -18.9835 -18.9508 -18.9508 -18.9196 -18.9196 -18.9107 -18.9107 -18.8966 -18.8966 -18.8749 -18.8749 -18.8297 -18.8297 -16.8105 -16.8105 -6.0719 -6.0719 -6.0090 -6.0090 -5.9721 -5.9721 -5.8986 -5.8986 -5.0385 -5.0385 -4.2579 -4.2579 -4.2209 -4.2209 -2.5265 -2.5265 -2.4280 -2.4280 -2.1139 -2.1139 -2.0865 -2.0865 -2.0586 -2.0586 -2.0385 -2.0385 -1.9520 -1.9520 -1.8599 -1.8599 -1.7550 -1.7550 -1.6494 -1.6494 -1.4518 -1.4518 -1.2705 -1.2705 -1.1524 -1.1524 -1.1021 -1.1021 -0.8539 -0.8539 -0.8035 -0.8035 -0.7121 -0.7121 -0.6247 -0.6247 -0.4962 -0.4962 -0.4004 -0.4004 -0.1821 -0.1821 -0.0911 -0.0911 -0.0206 -0.0206 0.0005 0.0005 0.0876 0.0876 0.2151 0.2151 0.2427 0.2427 0.2795 0.2795 0.3227 0.3227 0.4297 0.4297 0.5079 0.5079 0.5433 0.5433 0.5842 0.5842 0.7262 0.7262 0.7534 0.7534 0.8019 0.8019 1.7048 1.7048 1.7839 1.7839 2.2241 2.2241 4.9805 4.9805 5.2350 5.2350 5.7784 5.7784 5.9358 5.9358 6.1855 6.1855 6.3507 6.3507 6.5499 6.5499 6.8054 6.8054 7.7971 7.7971 8.2341 8.2341 8.5619 8.5619 8.9047 8.9047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0631 0.3885 ( 12271 PWs) bands (ev): -20.3526 -20.3526 -20.3007 -20.3007 -20.2728 -20.2728 -20.2628 -20.2628 -20.2282 -20.2282 -19.0232 -19.0232 -18.9760 -18.9760 -18.9687 -18.9687 -18.9262 -18.9262 -18.8936 -18.8936 -18.8817 -18.8817 -18.8688 -18.8688 -18.8373 -18.8373 -16.8105 -16.8105 -6.0503 -6.0503 -6.0266 -6.0266 -5.9655 -5.9655 -5.8908 -5.8908 -5.0232 -5.0232 -4.2365 -4.2365 -4.2159 -4.2159 -2.5003 -2.5003 -2.4012 -2.4012 -2.2270 -2.2270 -2.1362 -2.1362 -2.0812 -2.0812 -2.0505 -2.0505 -1.9741 -1.9741 -1.9355 -1.9355 -1.8435 -1.8435 -1.7052 -1.7052 -1.3449 -1.3449 -1.3073 -1.3073 -1.2884 -1.2884 -1.0032 -1.0032 -0.8994 -0.8994 -0.7912 -0.7912 -0.5979 -0.5979 -0.5311 -0.5311 -0.4837 -0.4837 -0.3105 -0.3105 -0.1673 -0.1673 -0.0437 -0.0437 0.0033 0.0033 0.0605 0.0605 0.0789 0.0789 0.1849 0.1849 0.2257 0.2257 0.2793 0.2793 0.3156 0.3156 0.4390 0.4390 0.4540 0.4540 0.5048 0.5048 0.6129 0.6129 0.7199 0.7199 0.7440 0.7440 0.8616 0.8616 1.7494 1.7494 1.7872 1.7872 2.2206 2.2206 4.8733 4.8733 5.0529 5.0529 5.5628 5.5628 6.1323 6.1323 6.2753 6.2753 6.4137 6.4137 6.5351 6.5351 7.0085 7.0085 7.9176 7.9176 8.1556 8.1556 8.5552 8.5552 8.7488 8.7488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0631-0.4440 ( 12285 PWs) bands (ev): -20.3446 -20.3446 -20.3061 -20.3061 -20.2735 -20.2735 -20.2619 -20.2619 -20.2314 -20.2314 -19.0243 -19.0243 -18.9787 -18.9787 -18.9669 -18.9669 -18.9277 -18.9277 -18.8925 -18.8925 -18.8779 -18.8779 -18.8681 -18.8681 -18.8390 -18.8390 -16.8105 -16.8105 -6.0539 -6.0539 -6.0178 -6.0178 -5.9702 -5.9702 -5.8881 -5.8881 -5.0211 -5.0211 -4.2348 -4.2348 -4.2137 -4.2137 -2.4936 -2.4936 -2.4012 -2.4012 -2.2179 -2.2179 -2.1478 -2.1478 -2.1026 -2.1026 -2.0513 -2.0513 -2.0030 -2.0030 -1.9478 -1.9478 -1.8166 -1.8166 -1.7265 -1.7265 -1.3750 -1.3750 -1.3095 -1.3095 -1.2600 -1.2600 -1.0079 -1.0079 -0.8690 -0.8690 -0.8195 -0.8195 -0.5988 -0.5988 -0.5026 -0.5026 -0.4414 -0.4414 -0.3292 -0.3292 -0.1751 -0.1751 -0.0440 -0.0440 0.0083 0.0083 0.0531 0.0531 0.1008 0.1008 0.1870 0.1870 0.2309 0.2309 0.2721 0.2721 0.3261 0.3261 0.4192 0.4192 0.4614 0.4614 0.4963 0.4963 0.6132 0.6132 0.7065 0.7065 0.7460 0.7460 0.8818 0.8818 1.7492 1.7492 1.7937 1.7937 2.2200 2.2200 4.8683 4.8683 5.0194 5.0194 5.5319 5.5319 6.1270 6.1270 6.3211 6.3211 6.4068 6.4068 6.5554 6.5554 7.0316 7.0316 7.9427 7.9427 8.1348 8.1348 8.5687 8.5687 8.7113 8.7113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0631-0.1665 ( 12274 PWs) bands (ev): -20.3783 -20.3783 -20.2947 -20.2947 -20.2705 -20.2705 -20.2567 -20.2567 -20.2145 -20.2145 -19.0148 -19.0148 -18.9806 -18.9806 -18.9571 -18.9571 -18.9183 -18.9183 -18.9062 -18.9062 -18.8968 -18.8968 -18.8733 -18.8733 -18.8307 -18.8307 -16.8105 -16.8105 -6.0610 -6.0610 -6.0262 -6.0262 -5.9627 -5.9627 -5.8992 -5.8992 -5.0357 -5.0357 -4.2531 -4.2531 -4.2211 -4.2211 -2.5288 -2.5288 -2.4170 -2.4170 -2.1762 -2.1762 -2.0924 -2.0924 -2.0477 -2.0477 -2.0161 -2.0161 -1.9111 -1.9111 -1.8657 -1.8657 -1.8408 -1.8408 -1.6452 -1.6452 -1.3828 -1.3828 -1.2817 -1.2817 -1.2398 -1.2398 -1.0622 -1.0622 -0.8955 -0.8955 -0.7707 -0.7707 -0.7006 -0.7006 -0.6022 -0.6022 -0.5042 -0.5042 -0.3409 -0.3409 -0.2103 -0.2103 -0.0797 -0.0797 -0.0144 -0.0144 0.0310 0.0310 0.0707 0.0707 0.2018 0.2018 0.2302 0.2302 0.2860 0.2860 0.3084 0.3084 0.4543 0.4543 0.4820 0.4820 0.5480 0.5480 0.6013 0.6013 0.7323 0.7323 0.7588 0.7588 0.7822 0.7822 1.7155 1.7155 1.7835 1.7835 2.2233 2.2233 4.9523 4.9523 5.2094 5.2094 5.7455 5.7455 5.9860 5.9860 6.1902 6.1902 6.3825 6.3825 6.5069 6.5069 6.8499 6.8499 7.8142 7.8142 8.2337 8.2337 8.5485 8.5485 8.8842 8.8842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2558 0.1110 ( 12256 PWs) bands (ev): -20.4068 -20.4068 -20.2748 -20.2748 -20.2619 -20.2619 -20.2541 -20.2541 -20.2147 -20.2147 -19.0014 -19.0014 -18.9666 -18.9666 -18.9610 -18.9610 -18.9325 -18.9325 -18.9073 -18.9073 -18.9014 -18.9014 -18.8855 -18.8855 -18.8246 -18.8246 -16.8106 -16.8106 -6.0756 -6.0756 -5.9955 -5.9955 -5.9783 -5.9783 -5.9207 -5.9207 -5.0479 -5.0479 -4.2646 -4.2646 -4.2298 -4.2298 -2.6105 -2.6105 -2.3371 -2.3371 -2.0872 -2.0872 -2.0462 -2.0462 -2.0018 -2.0018 -1.9405 -1.9405 -1.9109 -1.9109 -1.8498 -1.8498 -1.7809 -1.7809 -1.6382 -1.6382 -1.3895 -1.3895 -1.3580 -1.3580 -1.1404 -1.1404 -1.1019 -1.1019 -0.9283 -0.9283 -0.7543 -0.7543 -0.7156 -0.7156 -0.6903 -0.6903 -0.4817 -0.4817 -0.4540 -0.4540 -0.2417 -0.2417 -0.0880 -0.0880 -0.0343 -0.0343 -0.0000 -0.0000 0.0254 0.0254 0.2341 0.2341 0.2654 0.2654 0.2868 0.2868 0.3341 0.3341 0.4723 0.4723 0.5148 0.5148 0.5557 0.5557 0.5731 0.5731 0.7087 0.7087 0.7222 0.7222 0.7526 0.7526 1.7155 1.7155 1.7402 1.7402 2.2276 2.2276 4.9206 4.9206 5.3231 5.3231 5.8559 5.8559 6.0130 6.0130 6.2697 6.2697 6.3507 6.3507 6.4706 6.4706 6.6749 6.6749 7.7105 7.7105 8.3791 8.3791 8.5363 8.5363 8.9729 8.9729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2558 0.3885 ( 12280 PWs) bands (ev): -20.3725 -20.3725 -20.3058 -20.3058 -20.2699 -20.2699 -20.2546 -20.2546 -20.2120 -20.2120 -19.0144 -19.0144 -18.9866 -18.9866 -18.9504 -18.9504 -18.9164 -18.9164 -18.9074 -18.9074 -18.9001 -18.9001 -18.8708 -18.8708 -18.8315 -18.8315 -16.8105 -16.8105 -6.0609 -6.0609 -6.0297 -6.0297 -5.9622 -5.9622 -5.8944 -5.8944 -5.0359 -5.0359 -4.2559 -4.2559 -4.2185 -4.2185 -2.5202 -2.5202 -2.4227 -2.4227 -2.1675 -2.1675 -2.1219 -2.1219 -2.0661 -2.0661 -2.0150 -2.0150 -1.9160 -1.9160 -1.8605 -1.8605 -1.8033 -1.8033 -1.6428 -1.6428 -1.4312 -1.4312 -1.2535 -1.2535 -1.2055 -1.2055 -1.0888 -1.0888 -0.8808 -0.8808 -0.7681 -0.7681 -0.7238 -0.7238 -0.6052 -0.6052 -0.4968 -0.4968 -0.3206 -0.3206 -0.2092 -0.2092 -0.0958 -0.0958 -0.0221 -0.0221 -0.0011 -0.0011 0.0930 0.0930 0.2115 0.2115 0.2368 0.2368 0.2724 0.2724 0.3163 0.3163 0.4527 0.4527 0.4766 0.4766 0.5516 0.5516 0.6131 0.6131 0.7248 0.7248 0.7676 0.7676 0.7830 0.7830 1.7009 1.7009 1.8005 1.8005 2.2225 2.2225 4.9953 4.9953 5.2215 5.2215 5.7504 5.7504 5.9271 5.9271 6.1617 6.1617 6.3381 6.3381 6.5800 6.5800 6.8303 6.8303 7.8235 7.8235 8.2073 8.2073 8.5703 8.5703 8.8766 8.8766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2558-0.4440 ( 12275 PWs) bands (ev): -20.3623 -20.3623 -20.3164 -20.3164 -20.2709 -20.2709 -20.2537 -20.2537 -20.2119 -20.2119 -19.0160 -19.0160 -18.9893 -18.9893 -18.9477 -18.9477 -18.9185 -18.9185 -18.9081 -18.9081 -18.8958 -18.8958 -18.8689 -18.8689 -18.8331 -18.8331 -16.8105 -16.8105 -6.0687 -6.0687 -6.0189 -6.0189 -5.9661 -5.9661 -5.8894 -5.8894 -5.0346 -5.0346 -4.2564 -4.2564 -4.2155 -4.2155 -2.4910 -2.4910 -2.4384 -2.4384 -2.1653 -2.1653 -2.1214 -2.1214 -2.0879 -2.0879 -2.0570 -2.0570 -1.9597 -1.9597 -1.8473 -1.8473 -1.7433 -1.7433 -1.6708 -1.6708 -1.4609 -1.4609 -1.2567 -1.2567 -1.1613 -1.1613 -1.0994 -1.0994 -0.8345 -0.8345 -0.8069 -0.8069 -0.7113 -0.7113 -0.6137 -0.6137 -0.4811 -0.4811 -0.3393 -0.3393 -0.1722 -0.1722 -0.0927 -0.0927 -0.0467 -0.0467 -0.0122 -0.0122 0.1121 0.1121 0.2251 0.2251 0.2438 0.2438 0.2659 0.2659 0.3322 0.3322 0.4024 0.4024 0.5086 0.5086 0.5309 0.5309 0.6125 0.6125 0.7230 0.7230 0.7622 0.7622 0.8155 0.8155 1.6968 1.6968 1.8099 1.8099 2.2217 2.2217 5.0269 5.0269 5.1951 5.1951 5.7172 5.7172 5.8983 5.8983 6.1666 6.1666 6.3245 6.3245 6.6117 6.6117 6.8582 6.8582 7.8435 7.8435 8.1656 8.1656 8.6004 8.6004 8.8474 8.8474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2558-0.1665 ( 12262 PWs) bands (ev): -20.4027 -20.4027 -20.2749 -20.2749 -20.2669 -20.2669 -20.2543 -20.2543 -20.2138 -20.2138 -19.0041 -19.0041 -18.9704 -18.9704 -18.9592 -18.9592 -18.9283 -18.9283 -18.9089 -18.9089 -18.9002 -18.9002 -18.8834 -18.8834 -18.8254 -18.8254 -16.8106 -16.8106 -6.0748 -6.0748 -5.9981 -5.9981 -5.9775 -5.9775 -5.9162 -5.9162 -5.0460 -5.0460 -4.2628 -4.2628 -4.2285 -4.2285 -2.5963 -2.5963 -2.3574 -2.3574 -2.0945 -2.0945 -2.0495 -2.0495 -2.0097 -2.0097 -1.9586 -1.9586 -1.9150 -1.9150 -1.8637 -1.8637 -1.7780 -1.7780 -1.6354 -1.6354 -1.4070 -1.4070 -1.3288 -1.3288 -1.1457 -1.1457 -1.1054 -1.1054 -0.9127 -0.9127 -0.7618 -0.7618 -0.7169 -0.7169 -0.6808 -0.6808 -0.4687 -0.4687 -0.4583 -0.4583 -0.2306 -0.2306 -0.0865 -0.0865 -0.0310 -0.0310 0.0058 0.0058 0.0374 0.0374 0.2252 0.2252 0.2635 0.2635 0.2868 0.2868 0.3272 0.3272 0.4622 0.4622 0.5143 0.5143 0.5541 0.5541 0.5737 0.5737 0.7121 0.7121 0.7315 0.7315 0.7630 0.7630 1.7163 1.7163 1.7454 1.7454 2.2271 2.2271 4.9291 4.9291 5.3049 5.3049 5.8457 5.8457 5.9949 5.9949 6.2703 6.2703 6.3484 6.3484 6.4680 6.4680 6.7050 6.7050 7.7266 7.7266 8.3543 8.3543 8.5323 8.5323 8.9646 8.9646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5116 0.2220 ( 12274 PWs) bands (ev): -20.3487 -20.3487 -20.2929 -20.2929 -20.2768 -20.2768 -20.2613 -20.2613 -20.2341 -20.2341 -19.0370 -19.0370 -18.9661 -18.9661 -18.9585 -18.9585 -18.9198 -18.9198 -18.8949 -18.8949 -18.8887 -18.8887 -18.8792 -18.8792 -18.8365 -18.8365 -16.8105 -16.8105 -6.0398 -6.0398 -5.9918 -5.9918 -5.9747 -5.9747 -5.9222 -5.9222 -5.0454 -5.0454 -4.2779 -4.2779 -4.1987 -4.1987 -2.4546 -2.4546 -2.3813 -2.3813 -2.1875 -2.1875 -2.0832 -2.0832 -2.0559 -2.0559 -2.0277 -2.0277 -1.8994 -1.8994 -1.8440 -1.8440 -1.8074 -1.8074 -1.7293 -1.7293 -1.4293 -1.4293 -1.3031 -1.3031 -1.1676 -1.1676 -1.1472 -1.1472 -0.9294 -0.9294 -0.8000 -0.8000 -0.6137 -0.6137 -0.5596 -0.5596 -0.4394 -0.4394 -0.2892 -0.2892 -0.2307 -0.2307 -0.1412 -0.1412 -0.0426 -0.0426 -0.0281 -0.0281 0.0490 0.0490 0.1998 0.1998 0.2421 0.2421 0.2586 0.2586 0.3029 0.3029 0.4182 0.4182 0.4596 0.4596 0.5649 0.5649 0.6139 0.6139 0.7249 0.7249 0.7828 0.7828 0.8321 0.8321 1.7281 1.7281 1.7578 1.7578 2.2164 2.2164 4.9179 4.9179 5.0874 5.0874 5.8081 5.8081 5.8497 5.8497 6.1949 6.1949 6.3982 6.3982 6.4718 6.4718 6.7605 6.7605 8.0400 8.0400 8.3375 8.3375 8.5582 8.5582 8.8264 8.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5116 0.4995 ( 12282 PWs) bands (ev): -20.3206 -20.3206 -20.3052 -20.3052 -20.2921 -20.2921 -20.2618 -20.2618 -20.2351 -20.2351 -19.0413 -19.0413 -18.9710 -18.9710 -18.9593 -18.9593 -18.9070 -18.9070 -18.8954 -18.8954 -18.8874 -18.8874 -18.8771 -18.8771 -18.8413 -18.8413 -16.8105 -16.8105 -6.0224 -6.0224 -6.0084 -6.0084 -5.9770 -5.9770 -5.9148 -5.9148 -5.0394 -5.0394 -4.2716 -4.2716 -4.1942 -4.1942 -2.4527 -2.4527 -2.3716 -2.3716 -2.1939 -2.1939 -2.1414 -2.1414 -2.0797 -2.0797 -2.0597 -2.0597 -1.9100 -1.9100 -1.8611 -1.8611 -1.7908 -1.7908 -1.7365 -1.7365 -1.4449 -1.4449 -1.2592 -1.2592 -1.2191 -1.2191 -1.0501 -1.0501 -0.9736 -0.9736 -0.8334 -0.8334 -0.5969 -0.5969 -0.4162 -0.4162 -0.3776 -0.3776 -0.3697 -0.3697 -0.2182 -0.2182 -0.1700 -0.1700 -0.0793 -0.0793 -0.0647 -0.0647 0.0732 0.0732 0.2039 0.2039 0.2450 0.2450 0.2690 0.2690 0.3524 0.3524 0.3693 0.3693 0.4502 0.4502 0.5359 0.5359 0.6475 0.6475 0.7570 0.7570 0.7719 0.7719 0.8483 0.8483 1.7303 1.7303 1.7748 1.7748 2.2120 2.2120 4.9710 4.9710 5.0322 5.0322 5.6677 5.6677 5.8818 5.8818 6.2276 6.2276 6.3537 6.3537 6.5332 6.5332 6.7995 6.7995 8.0861 8.0861 8.3195 8.3195 8.5793 8.5793 8.7397 8.7397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5116-0.3330 ( 12278 PWs) bands (ev): -20.3389 -20.3389 -20.2957 -20.2957 -20.2822 -20.2822 -20.2634 -20.2634 -20.2342 -20.2342 -19.0393 -19.0393 -18.9699 -18.9699 -18.9561 -18.9561 -18.9174 -18.9174 -18.8915 -18.8915 -18.8888 -18.8888 -18.8786 -18.8786 -18.8387 -18.8387 -16.8105 -16.8105 -6.0357 -6.0357 -5.9922 -5.9922 -5.9783 -5.9783 -5.9193 -5.9193 -5.0425 -5.0425 -4.2752 -4.2752 -4.1961 -4.1961 -2.4288 -2.4288 -2.3994 -2.3994 -2.1984 -2.1984 -2.0963 -2.0963 -2.0828 -2.0828 -2.0487 -2.0487 -1.8946 -1.8946 -1.8548 -1.8548 -1.7966 -1.7966 -1.7387 -1.7387 -1.4347 -1.4347 -1.2677 -1.2677 -1.1822 -1.1822 -1.1439 -1.1439 -0.9074 -0.9074 -0.8186 -0.8186 -0.5716 -0.5716 -0.5435 -0.5435 -0.4833 -0.4833 -0.2695 -0.2695 -0.2223 -0.2223 -0.1422 -0.1422 -0.0623 -0.0623 -0.0312 -0.0312 0.0481 0.0481 0.2106 0.2106 0.2461 0.2461 0.2714 0.2714 0.3010 0.3010 0.4039 0.4039 0.4543 0.4543 0.5578 0.5578 0.6347 0.6347 0.7217 0.7217 0.7858 0.7858 0.8391 0.8391 1.7298 1.7298 1.7650 1.7650 2.2150 2.2150 4.9386 4.9386 5.0601 5.0601 5.7586 5.7586 5.8544 5.8544 6.2144 6.2144 6.3730 6.3730 6.4898 6.4898 6.7885 6.7885 8.0600 8.0600 8.3291 8.3291 8.5624 8.5624 8.7924 8.7924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5116-0.0555 ( 12279 PWs) bands (ev): -20.3567 -20.3567 -20.2913 -20.2913 -20.2729 -20.2729 -20.2589 -20.2589 -20.2336 -20.2336 -19.0340 -19.0340 -18.9652 -18.9652 -18.9596 -18.9596 -18.9211 -18.9211 -18.8953 -18.8953 -18.8908 -18.8908 -18.8809 -18.8809 -18.8343 -18.8343 -16.8106 -16.8106 -6.0449 -6.0449 -5.9872 -5.9872 -5.9756 -5.9756 -5.9235 -5.9235 -5.0485 -5.0485 -4.2804 -4.2804 -4.2019 -4.2019 -2.4880 -2.4880 -2.3568 -2.3568 -2.1617 -2.1617 -2.0695 -2.0695 -2.0400 -2.0400 -1.9928 -1.9928 -1.9085 -1.9085 -1.8451 -1.8451 -1.8127 -1.8127 -1.7047 -1.7047 -1.4580 -1.4580 -1.3388 -1.3388 -1.1862 -1.1862 -1.0786 -1.0786 -0.9694 -0.9694 -0.8230 -0.8230 -0.5985 -0.5985 -0.5659 -0.5659 -0.3726 -0.3726 -0.3248 -0.3248 -0.2633 -0.2633 -0.1574 -0.1574 -0.0726 -0.0726 -0.0096 -0.0096 0.0745 0.0745 0.1899 0.1899 0.2213 0.2213 0.2664 0.2664 0.3136 0.3136 0.4307 0.4307 0.4971 0.4971 0.5369 0.5369 0.5913 0.5913 0.7372 0.7372 0.7762 0.7762 0.8229 0.8229 1.7224 1.7224 1.7558 1.7558 2.2170 2.2170 4.9073 4.9073 5.1145 5.1145 5.7632 5.7632 5.9067 5.9067 6.2125 6.2125 6.3616 6.3616 6.5442 6.5442 6.6922 6.6922 8.0151 8.0151 8.3663 8.3663 8.5417 8.5417 8.8559 8.8559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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-4.2646 -4.2646 -4.2298 -4.2298 -2.6105 -2.6105 -2.3371 -2.3371 -2.0872 -2.0872 -2.0461 -2.0461 -2.0018 -2.0018 -1.9405 -1.9405 -1.9109 -1.9109 -1.8499 -1.8499 -1.7809 -1.7809 -1.6382 -1.6382 -1.3896 -1.3896 -1.3580 -1.3580 -1.1404 -1.1404 -1.1019 -1.1019 -0.9283 -0.9283 -0.7543 -0.7543 -0.7155 -0.7155 -0.6903 -0.6903 -0.4818 -0.4818 -0.4539 -0.4539 -0.2417 -0.2417 -0.0881 -0.0881 -0.0343 -0.0343 -0.0001 -0.0001 0.0255 0.0255 0.2341 0.2341 0.2654 0.2654 0.2868 0.2868 0.3341 0.3341 0.4723 0.4723 0.5148 0.5148 0.5557 0.5557 0.5731 0.5731 0.7087 0.7087 0.7222 0.7222 0.7526 0.7526 1.7154 1.7154 1.7402 1.7402 2.2276 2.2276 4.9206 4.9206 5.3231 5.3231 5.8559 5.8559 6.0129 6.0129 6.2697 6.2697 6.3507 6.3507 6.4706 6.4706 6.6749 6.6749 7.7106 7.7106 8.3791 8.3791 8.5363 8.5363 8.9729 8.9729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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8.8757 8.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1595-0.4440 ( 12275 PWs) bands (ev): -20.3622 -20.3622 -20.3169 -20.3169 -20.2698 -20.2698 -20.2543 -20.2543 -20.2120 -20.2120 -19.0159 -19.0159 -18.9891 -18.9891 -18.9488 -18.9488 -18.9169 -18.9169 -18.9052 -18.9052 -18.8998 -18.8998 -18.8683 -18.8683 -18.8331 -18.8331 -16.8105 -16.8105 -6.0594 -6.0594 -6.0328 -6.0328 -5.9610 -5.9610 -5.8901 -5.8901 -5.0343 -5.0343 -4.2555 -4.2555 -4.2159 -4.2159 -2.5112 -2.5112 -2.4164 -2.4164 -2.1824 -2.1824 -2.1423 -2.1423 -2.0804 -2.0804 -2.0287 -2.0287 -1.9291 -1.9291 -1.8558 -1.8558 -1.7867 -1.7867 -1.6511 -1.6511 -1.4435 -1.4435 -1.2507 -1.2507 -1.1924 -1.1924 -1.0948 -1.0948 -0.8736 -0.8736 -0.7546 -0.7546 -0.7357 -0.7357 -0.6078 -0.6078 -0.4797 -0.4797 -0.2932 -0.2932 -0.2053 -0.2053 -0.0944 -0.0944 -0.0442 -0.0442 -0.0109 -0.0109 0.1081 0.1081 0.2190 0.2190 0.2426 0.2426 0.2632 0.2632 0.3238 0.3238 0.4299 0.4299 0.4774 0.4774 0.5492 0.5492 0.6304 0.6304 0.7198 0.7198 0.7669 0.7669 0.7950 0.7950 1.6973 1.6973 1.8119 1.8119 2.2214 2.2214 5.0176 5.0176 5.2039 5.2039 5.7220 5.7220 5.9049 5.9049 6.1614 6.1614 6.3220 6.3220 6.6089 6.6089 6.8547 6.8547 7.8446 7.8446 8.1749 8.1749 8.5908 8.5908 8.8491 8.8491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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-0.0892 -0.0892 -0.0310 -0.0310 0.0091 0.0091 0.0368 0.0368 0.2297 0.2297 0.2496 0.2496 0.2920 0.2920 0.3269 0.3269 0.4679 0.4679 0.5127 0.5127 0.5557 0.5557 0.5756 0.5756 0.7106 0.7106 0.7286 0.7286 0.7627 0.7627 1.7164 1.7164 1.7457 1.7457 2.2270 2.2270 4.9284 4.9284 5.3057 5.3057 5.8440 5.8440 6.0007 6.0007 6.2608 6.2608 6.3565 6.3565 6.4667 6.4667 6.7027 6.7027 7.7270 7.7270 8.3569 8.3569 8.5302 8.5302 8.9642 8.9642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4152 0.2220 ( 12280 PWs) bands (ev): -20.3572 -20.3572 -20.2912 -20.2912 -20.2721 -20.2721 -20.2594 -20.2594 -20.2333 -20.2333 -19.0337 -19.0337 -18.9666 -18.9666 -18.9580 -18.9580 -18.9218 -18.9218 -18.8943 -18.8943 -18.8914 -18.8914 -18.8813 -18.8813 -18.8341 -18.8341 -16.8106 -16.8106 -6.0456 -6.0456 -5.9857 -5.9857 -5.9766 -5.9766 -5.9235 -5.9235 -5.0488 -5.0488 -4.2806 -4.2806 -4.2022 -4.2022 -2.4901 -2.4901 -2.3561 -2.3561 -2.1547 -2.1547 -2.0676 -2.0676 -2.0434 -2.0434 -1.9907 -1.9907 -1.9119 -1.9119 -1.8461 -1.8461 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0.7296 0.7296 0.7488 0.7488 0.8290 0.8290 1.7196 1.7196 1.7476 1.7476 2.2191 2.2191 4.8497 4.8497 5.1100 5.1100 5.8358 5.8358 5.9426 5.9426 6.1608 6.1608 6.3768 6.3768 6.6198 6.6198 6.6532 6.6532 7.9907 7.9907 8.3897 8.3897 8.5417 8.5417 8.8699 8.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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-0.2849 -0.2849 -0.2267 -0.2267 -0.1485 -0.1485 -0.0753 -0.0753 -0.0531 -0.0531 0.0552 0.0552 0.2236 0.2236 0.2355 0.2355 0.2904 0.2904 0.3155 0.3155 0.3752 0.3752 0.4614 0.4614 0.5459 0.5459 0.6477 0.6477 0.7284 0.7284 0.7860 0.7860 0.8447 0.8447 1.7300 1.7300 1.7729 1.7729 2.2130 2.2130 4.9659 4.9659 5.0349 5.0349 5.6954 5.6954 5.8586 5.8586 6.2595 6.2595 6.3363 6.3363 6.5185 6.5185 6.8005 6.8005 8.0746 8.0746 8.3316 8.3316 8.5644 8.5644 8.7577 8.7577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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-1.8998 -1.8998 -1.8377 -1.8377 -1.7543 -1.7543 -1.7113 -1.7113 -1.4930 -1.4930 -1.2496 -1.2496 -1.1766 -1.1766 -1.0515 -1.0515 -0.9578 -0.9578 -0.8170 -0.8170 -0.6066 -0.6066 -0.4792 -0.4792 -0.4239 -0.4239 -0.3467 -0.3467 -0.2479 -0.2479 -0.1838 -0.1838 -0.1029 -0.1029 -0.0883 -0.0883 0.1285 0.1285 0.2083 0.2083 0.2282 0.2282 0.2667 0.2667 0.3358 0.3358 0.4032 0.4032 0.4593 0.4593 0.5155 0.5155 0.6607 0.6607 0.7740 0.7740 0.7895 0.7895 0.8155 0.8155 1.7221 1.7221 1.7770 1.7770 2.2102 2.2102 5.0400 5.0400 5.1212 5.1212 5.6341 5.6341 5.8375 5.8375 6.1881 6.1881 6.3356 6.3356 6.5577 6.5577 6.7226 6.7226 8.0352 8.0352 8.3527 8.3527 8.5862 8.5862 8.7776 8.7776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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-0.6022 -0.6022 -0.5042 -0.5042 -0.3409 -0.3409 -0.2103 -0.2103 -0.0797 -0.0797 -0.0144 -0.0144 0.0310 0.0310 0.0707 0.0707 0.2018 0.2018 0.2302 0.2302 0.2859 0.2859 0.3084 0.3084 0.4543 0.4543 0.4820 0.4820 0.5480 0.5480 0.6013 0.6013 0.7323 0.7323 0.7588 0.7588 0.7822 0.7822 1.7155 1.7155 1.7835 1.7835 2.2233 2.2233 4.9523 4.9523 5.2094 5.2094 5.7455 5.7455 5.9860 5.9860 6.1902 6.1902 6.3825 6.3825 6.5069 6.5069 6.8499 6.8499 7.8142 7.8142 8.2337 8.2337 8.5485 8.5485 8.8842 8.8842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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=-0.4000-0.8305 0.7215 ( 12272 PWs) bands (ev): -20.3399 -20.3399 -20.3347 -20.3347 -20.2703 -20.2703 -20.2553 -20.2553 -20.2159 -20.2159 -19.0193 -19.0193 -18.9887 -18.9887 -18.9517 -18.9517 -18.9209 -18.9209 -18.9019 -18.9019 -18.8924 -18.8924 -18.8660 -18.8660 -18.8357 -18.8357 -16.8105 -16.8105 -6.0605 -6.0605 -6.0280 -6.0280 -5.9621 -5.9621 -5.8868 -5.8868 -5.0302 -5.0302 -4.2512 -4.2512 -4.2131 -4.2131 -2.5022 -2.5022 -2.3980 -2.3980 -2.2008 -2.2008 -2.1526 -2.1526 -2.0963 -2.0963 -2.0746 -2.0746 -1.9534 -1.9534 -1.8650 -1.8650 -1.7639 -1.7639 -1.6907 -1.6907 -1.4297 -1.4297 -1.2741 -1.2741 -1.1923 -1.1923 -1.0766 -1.0766 -0.8659 -0.8659 -0.7734 -0.7734 -0.7008 -0.7008 -0.5938 -0.5938 -0.4476 -0.4476 -0.2816 -0.2816 -0.1886 -0.1886 -0.0925 -0.0925 -0.0619 -0.0619 0.0031 0.0031 0.1202 0.1202 0.2245 0.2245 0.2484 0.2484 0.2576 0.2576 0.3411 0.3411 0.3889 0.3889 0.4762 0.4762 0.5391 0.5391 0.6396 0.6396 0.7110 0.7110 0.7631 0.7631 0.8244 0.8244 1.7048 1.7048 1.8176 1.8176 2.2203 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0.1072 0.1072 0.1862 0.1862 0.2058 0.2058 0.2939 0.2939 0.3557 0.3557 0.4002 0.4002 0.4378 0.4378 0.4544 0.4544 0.6457 0.6457 0.6695 0.6695 0.7204 0.7204 0.9367 0.9367 1.7646 1.7646 1.7995 1.7995 2.2187 2.2187 4.7890 4.7890 4.9287 4.9287 5.4516 5.4516 6.2153 6.2153 6.3346 6.3346 6.4643 6.4643 6.6185 6.6185 7.0986 7.0986 8.0227 8.0227 8.1334 8.1334 8.5594 8.5594 8.5839 8.5839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0631 0.1110 ( 12273 PWs) bands (ev): -20.3818 -20.3818 -20.2954 -20.2954 -20.2701 -20.2701 -20.2547 -20.2547 -20.2123 -20.2123 -19.0124 -19.0124 -18.9832 -18.9832 -18.9524 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numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0631 0.3885 ( 12271 PWs) bands (ev): -20.3526 -20.3526 -20.3000 -20.3000 -20.2743 -20.2743 -20.2618 -20.2618 -20.2282 -20.2282 -19.0232 -19.0232 -18.9766 -18.9766 -18.9679 -18.9679 -18.9265 -18.9265 -18.8943 -18.8943 -18.8801 -18.8801 -18.8697 -18.8697 -18.8373 -18.8373 -16.8105 -16.8105 -6.0559 -6.0559 -6.0184 -6.0184 -5.9684 -5.9684 -5.8905 -5.8905 -5.0233 -5.0233 -4.2371 -4.2371 -4.2156 -4.2156 -2.4894 -2.4894 -2.4142 -2.4142 -2.2211 -2.2211 -2.1347 -2.1347 -2.0838 -2.0838 -2.0458 -2.0458 -1.9845 -1.9845 -1.9476 -1.9476 -1.8264 -1.8264 -1.7051 -1.7051 -1.3702 -1.3702 -1.3071 -1.3071 -1.2612 -1.2612 -1.0125 -1.0125 -0.8788 -0.8788 -0.8071 -0.8071 -0.6012 -0.6012 -0.5318 -0.5318 -0.4541 -0.4541 -0.3494 -0.3494 -0.1647 -0.1647 -0.0292 -0.0292 -0.0006 -0.0006 0.0490 0.0490 0.0929 0.0929 0.1854 0.1854 0.2281 0.2281 0.2732 0.2732 0.3191 0.3191 0.4344 0.4344 0.4613 0.4613 0.5021 0.5021 0.6060 0.6060 0.7192 0.7192 0.7460 0.7460 0.8660 0.8660 1.7507 1.7507 1.7851 1.7851 2.2207 2.2207 4.8759 4.8759 5.0505 5.0505 5.5622 5.5622 6.1195 6.1195 6.3011 6.3011 6.3945 6.3945 6.5420 6.5420 7.0098 7.0098 7.9159 7.9159 8.1534 8.1534 8.5587 8.5587 8.7481 8.7481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0631-0.4440 ( 12285 PWs) bands (ev): -20.3444 -20.3444 -20.3069 -20.3069 -20.2713 -20.2713 -20.2635 -20.2635 -20.2314 -20.2314 -19.0243 -19.0243 -18.9782 -18.9782 -18.9677 -18.9677 -18.9273 -18.9273 -18.8916 -18.8916 -18.8800 -18.8800 -18.8669 -18.8669 -18.8391 -18.8391 -16.8105 -16.8105 -6.0444 -6.0444 -6.0311 -6.0311 -5.9663 -5.9663 -5.8885 -5.8885 -5.0209 -5.0209 -4.2341 -4.2341 -4.2141 -4.2141 -2.5068 -2.5068 -2.3837 -2.3837 -2.2263 -2.2263 -2.1531 -2.1531 -2.0919 -2.0919 -2.0674 -2.0674 -1.9751 -1.9751 -1.9463 -1.9463 -1.8342 -1.8342 -1.7263 -1.7263 -1.3421 -1.3421 -1.3164 -1.3164 -1.2882 -1.2882 -0.9953 -0.9953 -0.9005 -0.9005 -0.7952 -0.7952 -0.5917 -0.5917 -0.4982 -0.4982 -0.4872 -0.4872 -0.2746 -0.2746 -0.1687 -0.1687 -0.0779 -0.0779 0.0158 0.0158 0.0589 0.0589 0.0914 0.0914 0.1893 0.1893 0.2250 0.2250 0.2784 0.2784 0.3239 0.3239 0.4259 0.4259 0.4480 0.4480 0.5011 0.5011 0.6249 0.6249 0.7048 0.7048 0.7435 0.7435 0.8768 0.8768 1.7479 1.7479 1.7962 1.7962 2.2199 2.2199 4.8645 4.8645 5.0230 5.0230 5.5327 5.5327 6.1424 6.1424 6.2889 6.2889 6.4315 6.4315 6.5465 6.5465 7.0300 7.0300 7.9457 7.9457 8.1368 8.1368 8.5636 8.5636 8.7131 8.7131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0631-0.1665 ( 12274 PWs) bands (ev): -20.3783 -20.3783 -20.2935 -20.2935 -20.2731 -20.2731 -20.2553 -20.2553 -20.2145 -20.2145 -19.0149 -19.0149 -18.9810 -18.9810 -18.9555 -18.9555 -18.9203 -18.9203 -18.9079 -18.9079 -18.8931 -18.8931 -18.8744 -18.8744 -18.8307 -18.8307 -16.8105 -16.8105 -6.0705 -6.0705 -6.0090 -6.0090 -5.9712 -5.9712 -5.8980 -5.8980 -5.0360 -5.0360 -4.2544 -4.2544 -4.2205 -4.2205 -2.5141 -2.5141 -2.4328 -2.4328 -2.1399 -2.1399 -2.0849 -2.0849 -2.0619 -2.0619 -2.0356 -2.0356 -1.9639 -1.9639 -1.8800 -1.8800 -1.7667 -1.7667 -1.6537 -1.6537 -1.4306 -1.4306 -1.2852 -1.2852 -1.1730 -1.1730 -1.0821 -1.0821 -0.8535 -0.8535 -0.8072 -0.8072 -0.6904 -0.6904 -0.6154 -0.6154 -0.4789 -0.4789 -0.4097 -0.4097 -0.1757 -0.1757 -0.0758 -0.0758 -0.0112 -0.0112 0.0030 0.0030 0.0897 0.0897 0.2139 0.2139 0.2433 0.2433 0.2698 0.2698 0.3239 0.3239 0.4255 0.4255 0.4977 0.4977 0.5390 0.5390 0.5890 0.5890 0.7332 0.7332 0.7493 0.7493 0.8095 0.8095 1.7153 1.7153 1.7805 1.7805 2.2237 2.2237 4.9596 4.9596 5.2025 5.2025 5.7444 5.7444 5.9656 5.9656 6.2129 6.2129 6.3687 6.3687 6.5184 6.5184 6.8549 6.8549 7.8120 7.8120 8.2217 8.2217 8.5595 8.5595 8.8841 8.8841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4975 ev ! total energy = -772.82156518 Ry Harris-Foulkes estimate = -772.82156517 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -386.98750538 Ry hartree contribution = 262.51021146 Ry xc contribution = -192.38732071 Ry ewald contribution = -455.95695056 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 85 iterations Writing output data file RbSb4F13.save init_run : 51.12s CPU 27.95s WALL ( 1 calls) electrons : 13130.04s CPU 9730.40s WALL ( 1 calls) Called by init_run: wfcinit : 49.59s CPU 26.97s WALL ( 1 calls) potinit : 0.20s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 11105.61s CPU 8663.55s WALL ( 85 calls) sum_band : 1978.36s CPU 1040.67s WALL ( 85 calls) v_of_rho : 4.42s CPU 2.29s WALL ( 86 calls) v_h : 0.23s CPU 0.11s WALL ( 86 calls) v_xc : 4.19s CPU 2.18s WALL ( 86 calls) newd : 36.06s CPU 20.87s WALL ( 86 calls) mix_rho : 3.66s CPU 1.92s WALL ( 85 calls) Called by c_bands: init_us_2 : 17.66s CPU 9.31s WALL ( 15561 calls) cegterg : 10888.36s CPU 8550.72s WALL ( 7735 calls) Called by sum_band: sum_band:bec : 199.32s CPU 101.09s WALL ( 7735 calls) addusdens : 13.90s CPU 9.08s WALL ( 85 calls) Called by *egterg: h_psi : 7196.70s CPU 5203.65s WALL ( 32885 calls) s_psi : 516.16s CPU 407.44s WALL ( 32885 calls) g_psi : 6.99s CPU 6.28s WALL ( 25059 calls) cdiaghg : 2087.84s CPU 1988.15s WALL ( 32794 calls) cegterg:over : 407.66s CPU 407.01s WALL ( 25059 calls) cegterg:upda : 288.26s CPU 246.47s WALL ( 25059 calls) cegterg:last : 110.03s CPU 109.05s WALL ( 9100 calls) cdiaghg:chol : 81.26s CPU 79.84s WALL ( 32794 calls) cdiaghg:inve : 65.14s CPU 62.53s WALL ( 32794 calls) cdiaghg:para : 143.57s CPU 139.50s WALL ( 65588 calls) Called by h_psi: h_psi:vloc : 6220.29s CPU 4464.29s WALL ( 32885 calls) h_psi:vnl : 965.64s CPU 731.39s WALL ( 32885 calls) add_vuspsi : 482.48s CPU 360.45s WALL ( 32885 calls) General routines calbec : 730.59s CPU 497.27s WALL ( 40620 calls) fft : 10.59s CPU 5.61s WALL ( 2650 calls) ffts : 0.72s CPU 0.43s WALL ( 684 calls) fftw : 7352.40s CPU 5005.64s WALL (17820092 calls) interpolate : 2.61s CPU 1.41s WALL ( 684 calls) Parallel routines fft_scatter : 4996.21s CPU 3637.36s WALL (17823426 calls) PWSCF : 3h40m CPU 2h43m WALL This run was terminated on: 7:32:15 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=