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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 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 54 34 9 2639 1298 200 Max 55 35 10 2644 1343 208 Sum 3903 2451 713 190095 95163 14767 bravais-lattice index = 14 lattice parameter (alat) = 14.2113 a.u. unit-cell volume = 1994.1531 (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)= 14.211261 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.179089 celldm(5)= -0.179089 celldm(6)= -0.641822 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.641822 0.766854 0.000000 ) a(3) = ( -0.179089 -0.383427 0.906041 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.836954 0.551851 ) b(2) = ( 0.000000 1.304029 0.551851 ) b(3) = ( 0.000000 0.000000 1.103702 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 1.00) Sb 5.00 121.76000 Sb( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity 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 0.2759256), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5518512), wk = 0.0100000 k( 4) = ( 0.0000000 0.2608059 0.1103702), wk = 0.0100000 k( 5) = ( 0.0000000 0.2608059 0.3862959), wk = 0.0100000 k( 6) = ( 0.0000000 0.2608059 -0.4414810), wk = 0.0100000 k( 7) = ( 0.0000000 0.2608059 -0.1655554), wk = 0.0100000 k( 8) = ( 0.0000000 0.5216118 0.2207405), wk = 0.0100000 k( 9) = ( 0.0000000 0.5216118 0.4966661), wk = 0.0100000 k( 10) = ( 0.0000000 0.5216118 -0.3311107), wk = 0.0100000 k( 11) = ( 0.0000000 0.5216118 -0.0551851), wk = 0.0100000 k( 12) = ( 0.2000000 0.1673909 0.1103702), wk = 0.0100000 k( 13) = ( 0.2000000 0.1673909 0.3862959), wk = 0.0100000 k( 14) = ( 0.2000000 0.1673909 -0.4414810), wk = 0.0100000 k( 15) = ( 0.2000000 0.1673909 -0.1655554), wk = 0.0100000 k( 16) = ( 0.2000000 0.4281968 0.2207405), wk = 0.0100000 k( 17) = ( 0.2000000 0.4281968 0.4966661), wk = 0.0100000 k( 18) = ( 0.2000000 0.4281968 -0.3311107), wk = 0.0100000 k( 19) = ( 0.2000000 0.4281968 -0.0551851), wk = 0.0100000 k( 20) = ( 0.2000000 0.6890026 0.3311107), wk = 0.0100000 k( 21) = ( 0.2000000 0.6890026 0.6070363), wk = 0.0100000 k( 22) = ( 0.2000000 0.6890026 -0.2207405), wk = 0.0100000 k( 23) = ( 0.2000000 0.6890026 0.0551851), wk = 0.0100000 k( 24) = ( 0.2000000 -0.3542209 -0.1103702), wk = 0.0100000 k( 25) = ( 0.2000000 -0.3542209 0.1655554), wk = 0.0100000 k( 26) = ( 0.2000000 -0.3542209 -0.6622215), wk = 0.0100000 k( 27) = ( 0.2000000 -0.3542209 -0.3862959), wk = 0.0100000 k( 28) = ( 0.2000000 -0.0934150 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.0934150 0.2759256), wk = 0.0200000 k( 30) = ( 0.2000000 -0.0934150 -0.5518512), wk = 0.0200000 k( 31) = ( 0.4000000 0.3347818 0.2207405), wk = 0.0100000 k( 32) = ( 0.4000000 0.3347818 0.4966661), wk = 0.0100000 k( 33) = ( 0.4000000 0.3347818 -0.3311107), wk = 0.0100000 k( 34) = ( 0.4000000 0.3347818 -0.0551851), wk = 0.0100000 k( 35) = ( 0.4000000 0.5955876 0.3311107), wk = 0.0100000 k( 36) = ( 0.4000000 0.5955876 0.6070363), wk = 0.0100000 k( 37) = ( 0.4000000 0.5955876 -0.2207405), wk = 0.0100000 k( 38) = ( 0.4000000 0.5955876 0.0551851), wk = 0.0100000 k( 39) = ( 0.4000000 0.8563935 0.4414810), wk = 0.0100000 k( 40) = ( 0.4000000 0.8563935 0.7174066), wk = 0.0100000 k( 41) = ( 0.4000000 0.8563935 -0.1103702), wk = 0.0100000 k( 42) = ( 0.4000000 0.8563935 0.1655554), wk = 0.0100000 k( 43) = ( 0.4000000 -0.1868300 -0.0000000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.1868300 0.2759256), wk = 0.0200000 k( 45) = ( 0.4000000 -0.1868300 -0.5518512), wk = 0.0200000 k( 46) = ( 0.4000000 0.0739759 0.1103702), wk = 0.0100000 k( 47) = ( 0.4000000 0.0739759 0.3862959), wk = 0.0100000 k( 48) = ( 0.4000000 0.0739759 -0.4414810), wk = 0.0100000 k( 49) = ( 0.4000000 0.0739759 -0.1655554), wk = 0.0100000 k( 50) = ( 0.0000000 -0.2608059 0.1103702), wk = 0.0100000 k( 51) = ( 0.0000000 -0.2608059 0.3862959), wk = 0.0100000 k( 52) = ( 0.0000000 -0.2608059 -0.4414810), wk = 0.0100000 k( 53) = ( 0.0000000 -0.2608059 -0.1655554), wk = 0.0100000 k( 54) = ( 0.0000000 -0.5216118 0.2207405), wk = 0.0100000 k( 55) = ( 0.0000000 -0.5216118 0.4966661), wk = 0.0100000 k( 56) = ( 0.0000000 -0.5216118 -0.3311107), wk = 0.0100000 k( 57) = ( 0.0000000 -0.5216118 -0.0551851), wk = 0.0100000 k( 58) = ( -0.2000000 -0.1673909 0.1103702), wk = 0.0100000 k( 59) = ( -0.2000000 -0.1673909 0.3862959), wk = 0.0100000 k( 60) = ( -0.2000000 -0.1673909 -0.4414810), wk = 0.0100000 k( 61) = ( -0.2000000 -0.1673909 -0.1655554), wk = 0.0100000 k( 62) = ( -0.2000000 -0.4281968 0.2207405), wk = 0.0100000 k( 63) = ( -0.2000000 -0.4281968 0.4966661), wk = 0.0100000 k( 64) = ( -0.2000000 -0.4281968 -0.3311107), wk = 0.0100000 k( 65) = ( -0.2000000 -0.4281968 -0.0551851), wk = 0.0100000 k( 66) = ( -0.2000000 -0.6890026 0.3311107), wk = 0.0100000 k( 67) = ( -0.2000000 -0.6890026 0.6070363), wk = 0.0100000 k( 68) = ( -0.2000000 -0.6890026 -0.2207405), wk = 0.0100000 k( 69) = ( -0.2000000 -0.6890026 0.0551851), wk = 0.0100000 k( 70) = ( -0.2000000 0.3542209 -0.1103702), wk = 0.0100000 k( 71) = ( -0.2000000 0.3542209 0.1655554), wk = 0.0100000 k( 72) = ( -0.2000000 0.3542209 -0.6622215), wk = 0.0100000 k( 73) = ( -0.2000000 0.3542209 -0.3862959), wk = 0.0100000 k( 74) = ( -0.2000000 0.0934150 0.2759256), wk = 0.0200000 k( 75) = ( -0.4000000 -0.3347818 0.2207405), wk = 0.0100000 k( 76) = ( -0.4000000 -0.3347818 0.4966661), wk = 0.0100000 k( 77) = ( -0.4000000 -0.3347818 -0.3311107), wk = 0.0100000 k( 78) = ( -0.4000000 -0.3347818 -0.0551851), wk = 0.0100000 k( 79) = ( -0.4000000 -0.5955876 0.3311107), wk = 0.0100000 k( 80) = ( -0.4000000 -0.5955876 0.6070363), wk = 0.0100000 k( 81) = ( -0.4000000 -0.5955876 -0.2207405), wk = 0.0100000 k( 82) = ( -0.4000000 -0.5955876 0.0551851), wk = 0.0100000 k( 83) = ( -0.4000000 -0.8563935 0.4414810), wk = 0.0100000 k( 84) = ( -0.4000000 -0.8563935 0.7174066), wk = 0.0100000 k( 85) = ( -0.4000000 -0.8563935 -0.1103702), wk = 0.0100000 k( 86) = ( -0.4000000 -0.8563935 0.1655554), wk = 0.0100000 k( 87) = ( -0.4000000 0.1868300 0.2759256), wk = 0.0200000 k( 88) = ( -0.4000000 -0.0739759 0.1103702), wk = 0.0100000 k( 89) = ( -0.4000000 -0.0739759 0.3862959), wk = 0.0100000 k( 90) = ( -0.4000000 -0.0739759 -0.4414810), wk = 0.0100000 k( 91) = ( -0.4000000 -0.0739759 -0.1655554), 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: 190095 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 95163 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 348, 144) NL pseudopotentials 0.93 Mb ( 174, 352) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2644) G-vector shells 0.01 Mb ( 1246) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.06 Mb ( 348, 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 119.97883, renormalised to 120.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 27.9 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 94.3 secs total energy = -771.36343978 Ry Harris-Foulkes estimate = -773.50701221 Ry estimated scf accuracy < 2.82165152 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-03, avg # of iterations = 3.0 total cpu time spent up to now is 180.1 secs total energy = -771.92093711 Ry Harris-Foulkes estimate = -773.65728614 Ry estimated scf accuracy < 3.69194266 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-03, avg # of iterations = 2.0 total cpu time spent up to now is 250.4 secs total energy = -772.69386893 Ry Harris-Foulkes estimate = -772.71126257 Ry estimated scf accuracy < 0.03852052 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-05, avg # of iterations = 3.0 total cpu time spent up to now is 336.4 secs total energy = -772.70270920 Ry Harris-Foulkes estimate = -772.71379642 Ry estimated scf accuracy < 0.02590176 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 2.0 negative rho (up, down): 5.832E-05 0.000E+00 total cpu time spent up to now is 403.9 secs total energy = -772.70857550 Ry Harris-Foulkes estimate = -772.70860934 Ry estimated scf accuracy < 0.00089773 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-07, avg # of iterations = 2.1 negative rho (up, down): 5.232E-04 0.000E+00 total cpu time spent up to now is 487.1 secs total energy = -772.70919618 Ry Harris-Foulkes estimate = -772.70896527 Ry estimated scf accuracy < 0.00028131 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 2.0 negative rho (up, down): 1.110E-03 0.000E+00 total cpu time spent up to now is 561.8 secs total energy = -772.70953936 Ry Harris-Foulkes estimate = -772.70929948 Ry estimated scf accuracy < 0.00017300 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 2.0 total cpu time spent up to now is 633.8 secs total energy = -772.70386900 Ry Harris-Foulkes estimate = -772.70957666 Ry estimated scf accuracy < 0.00019173 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 3.0 total cpu time spent up to now is 735.5 secs total energy = -772.70632713 Ry Harris-Foulkes estimate = -772.70749079 Ry estimated scf accuracy < 0.00004803 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-08, avg # of iterations = 3.0 total cpu time spent up to now is 836.9 secs total energy = -772.70729074 Ry Harris-Foulkes estimate = -772.70723001 Ry estimated scf accuracy < 0.00002932 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 915.8 secs total energy = -772.70712630 Ry Harris-Foulkes estimate = -772.70730728 Ry estimated scf accuracy < 0.00002853 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-08, avg # of iterations = 2.0 total cpu time spent up to now is 993.6 secs total energy = -772.70641230 Ry Harris-Foulkes estimate = -772.70718187 Ry estimated scf accuracy < 0.00002435 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-08, avg # of iterations = 3.0 negative rho (up, down): 3.103E-03 0.000E+00 total cpu time spent up to now is 1093.5 secs total energy = -772.70556294 Ry Harris-Foulkes estimate = -772.70685066 Ry estimated scf accuracy < 0.00001524 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 3.0 negative rho (up, down): 2.833E-03 0.000E+00 total cpu time spent up to now is 1196.1 secs total energy = -772.70662474 Ry Harris-Foulkes estimate = -772.70657559 Ry estimated scf accuracy < 0.00000741 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-09, avg # of iterations = 3.0 negative rho (up, down): 3.417E-03 0.000E+00 total cpu time spent up to now is 1276.3 secs total energy = -772.70662362 Ry Harris-Foulkes estimate = -772.70664399 Ry estimated scf accuracy < 0.00000836 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-09, avg # of iterations = 2.0 negative rho (up, down): 5.554E-03 0.000E+00 total cpu time spent up to now is 1350.0 secs total energy = -772.70639364 Ry Harris-Foulkes estimate = -772.70662832 Ry estimated scf accuracy < 0.00000799 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-09, avg # of iterations = 3.0 negative rho (up, down): 1.214E-02 0.000E+00 total cpu time spent up to now is 1447.8 secs total energy = -772.70613545 Ry Harris-Foulkes estimate = -772.70652594 Ry estimated scf accuracy < 0.00000541 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-09, avg # of iterations = 3.0 negative rho (up, down): 1.318E-02 0.000E+00 total cpu time spent up to now is 1551.7 secs total energy = -772.70645825 Ry Harris-Foulkes estimate = -772.70645358 Ry estimated scf accuracy < 0.00000136 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 3.0 negative rho (up, down): 1.169E-02 0.000E+00 total cpu time spent up to now is 1644.1 secs total energy = -772.70646223 Ry Harris-Foulkes estimate = -772.70646462 Ry estimated scf accuracy < 0.00000066 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-10, avg # of iterations = 3.0 negative rho (up, down): 1.162E-02 0.000E+00 total cpu time spent up to now is 1742.3 secs total energy = -772.70646724 Ry Harris-Foulkes estimate = -772.70647016 Ry estimated scf accuracy < 0.00000068 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-10, avg # of iterations = 2.9 negative rho (up, down): 1.261E-02 0.000E+00 total cpu time spent up to now is 1825.5 secs total energy = -772.70645274 Ry Harris-Foulkes estimate = -772.70646794 Ry estimated scf accuracy < 0.00000067 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-10, avg # of iterations = 3.0 negative rho (up, down): 1.497E-02 0.000E+00 total cpu time spent up to now is 1925.5 secs total energy = -772.70627638 Ry Harris-Foulkes estimate = -772.70646057 Ry estimated scf accuracy < 0.00000057 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-10, avg # of iterations = 4.0 negative rho (up, down): 1.554E-02 0.000E+00 total cpu time spent up to now is 2043.3 secs total energy = -772.70642944 Ry Harris-Foulkes estimate = -772.70643597 Ry estimated scf accuracy < 0.00000019 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 3.5 negative rho (up, down): 1.537E-02 0.000E+00 total cpu time spent up to now is 2150.8 secs total energy = -772.70643827 Ry Harris-Foulkes estimate = -772.70643724 Ry estimated scf accuracy < 0.00000015 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 2.0 negative rho (up, down): 1.515E-02 0.000E+00 total cpu time spent up to now is 2226.3 secs total energy = -772.70643821 Ry Harris-Foulkes estimate = -772.70643841 Ry estimated scf accuracy < 0.00000016 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 negative rho (up, down): 1.523E-02 0.000E+00 total cpu time spent up to now is 2316.5 secs total energy = -772.70643857 Ry Harris-Foulkes estimate = -772.70643866 Ry estimated scf accuracy < 0.00000017 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 2.0 negative rho (up, down): 1.556E-02 0.000E+00 total cpu time spent up to now is 2390.2 secs total energy = -772.70643671 Ry Harris-Foulkes estimate = -772.70643861 Ry estimated scf accuracy < 0.00000017 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 negative rho (up, down): 1.572E-02 0.000E+00 total cpu time spent up to now is 2486.5 secs total energy = -772.70643525 Ry Harris-Foulkes estimate = -772.70643795 Ry estimated scf accuracy < 0.00000015 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 negative rho (up, down): 1.528E-02 0.000E+00 total cpu time spent up to now is 2587.0 secs total energy = -772.70643683 Ry Harris-Foulkes estimate = -772.70643732 Ry estimated scf accuracy < 0.00000015 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 negative rho (up, down): 1.594E-02 0.000E+00 total cpu time spent up to now is 2683.0 secs total energy = -772.70643111 Ry Harris-Foulkes estimate = -772.70643809 Ry estimated scf accuracy < 0.00000017 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 negative rho (up, down): 1.667E-02 0.000E+00 total cpu time spent up to now is 2782.5 secs total energy = -772.70642988 Ry Harris-Foulkes estimate = -772.70643631 Ry estimated scf accuracy < 0.00000014 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 3.1 negative rho (up, down): 1.675E-02 0.000E+00 total cpu time spent up to now is 2888.1 secs total energy = -772.70643614 Ry Harris-Foulkes estimate = -772.70643606 Ry estimated scf accuracy < 0.00000013 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 3.0 negative rho (up, down): 1.658E-02 0.000E+00 total cpu time spent up to now is 2973.8 secs total energy = -772.70643445 Ry Harris-Foulkes estimate = -772.70643629 Ry estimated scf accuracy < 0.00000013 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 3.0 negative rho (up, down): 1.634E-02 0.000E+00 total cpu time spent up to now is 3076.0 secs total energy = -772.70643364 Ry Harris-Foulkes estimate = -772.70643571 Ry estimated scf accuracy < 0.00000008 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-11, avg # of iterations = 3.0 negative rho (up, down): 1.623E-02 0.000E+00 total cpu time spent up to now is 3180.1 secs total energy = -772.70643511 Ry Harris-Foulkes estimate = -772.70643551 Ry estimated scf accuracy < 0.00000006 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 3.0 negative rho (up, down): 1.608E-02 0.000E+00 total cpu time spent up to now is 3281.2 secs total energy = -772.70643552 Ry Harris-Foulkes estimate = -772.70643563 Ry estimated scf accuracy < 0.00000005 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-11, avg # of iterations = 3.0 negative rho (up, down): 1.611E-02 0.000E+00 total cpu time spent up to now is 3377.3 secs total energy = -772.70643554 Ry Harris-Foulkes estimate = -772.70643578 Ry estimated scf accuracy < 0.00000005 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 3.0 negative rho (up, down): 1.605E-02 0.000E+00 total cpu time spent up to now is 3475.5 secs total energy = -772.70643467 Ry Harris-Foulkes estimate = -772.70643583 Ry estimated scf accuracy < 0.00000006 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 3.0 negative rho (up, down): 1.619E-02 0.000E+00 total cpu time spent up to now is 3580.2 secs total energy = -772.70643596 Ry Harris-Foulkes estimate = -772.70643608 Ry estimated scf accuracy < 0.00000006 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 3.0 negative rho (up, down): 1.579E-02 0.000E+00 total cpu time spent up to now is 3669.1 secs total energy = -772.70643540 Ry Harris-Foulkes estimate = -772.70643609 Ry estimated scf accuracy < 0.00000006 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 3.0 negative rho (up, down): 1.561E-02 0.000E+00 total cpu time spent up to now is 3766.8 secs total energy = -772.70643555 Ry Harris-Foulkes estimate = -772.70643594 Ry estimated scf accuracy < 0.00000005 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 3.0 negative rho (up, down): 1.569E-02 0.000E+00 total cpu time spent up to now is 3860.4 secs total energy = -772.70643521 Ry Harris-Foulkes estimate = -772.70643582 Ry estimated scf accuracy < 0.00000003 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-11, avg # of iterations = 3.0 negative rho (up, down): 1.570E-02 0.000E+00 total cpu time spent up to now is 3962.5 secs total energy = -772.70643556 Ry Harris-Foulkes estimate = -772.70643560 Ry estimated scf accuracy < 0.00000003 Ry iteration # 44 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-11, avg # of iterations = 3.0 negative rho (up, down): 1.570E-02 0.000E+00 total cpu time spent up to now is 4047.6 secs total energy = -772.70643560 Ry Harris-Foulkes estimate = -772.70643559 Ry estimated scf accuracy < 0.00000003 Ry iteration # 45 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-11, avg # of iterations = 2.3 negative rho (up, down): 1.583E-02 0.000E+00 total cpu time spent up to now is 4127.7 secs total energy = -772.70643442 Ry Harris-Foulkes estimate = -772.70643562 Ry estimated scf accuracy < 0.00000003 Ry iteration # 46 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-11, avg # of iterations = 3.0 negative rho (up, down): 1.589E-02 0.000E+00 total cpu time spent up to now is 4230.5 secs total energy = -772.70643499 Ry Harris-Foulkes estimate = -772.70643526 Ry estimated scf accuracy < 0.00000003 Ry iteration # 47 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 3.0 negative rho (up, down): 1.591E-02 0.000E+00 total cpu time spent up to now is 4324.5 secs total energy = -772.70643516 Ry Harris-Foulkes estimate = -772.70643517 Ry estimated scf accuracy < 0.00000003 Ry iteration # 48 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 3.0 negative rho (up, down): 1.580E-02 0.000E+00 total cpu time spent up to now is 4414.6 secs total energy = -772.70643521 Ry Harris-Foulkes estimate = -772.70643522 Ry estimated scf accuracy < 0.00000003 Ry iteration # 49 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 3.0 negative rho (up, down): 1.601E-02 0.000E+00 total cpu time spent up to now is 4512.1 secs total energy = -772.70643500 Ry Harris-Foulkes estimate = -772.70643536 Ry estimated scf accuracy < 0.00000003 Ry iteration # 50 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 3.0 negative rho (up, down): 1.623E-02 0.000E+00 total cpu time spent up to now is 4609.6 secs total energy = -772.70643479 Ry Harris-Foulkes estimate = -772.70643524 Ry estimated scf accuracy < 0.00000003 Ry iteration # 51 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 3.0 negative rho (up, down): 1.626E-02 0.000E+00 total cpu time spent up to now is 4709.6 secs total energy = -772.70643511 Ry Harris-Foulkes estimate = -772.70643512 Ry estimated scf accuracy < 0.00000003 Ry iteration # 52 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 2.0 negative rho (up, down): 1.623E-02 0.000E+00 total cpu time spent up to now is 4786.2 secs total energy = -772.70643503 Ry Harris-Foulkes estimate = -772.70643512 Ry estimated scf accuracy < 0.00000003 Ry iteration # 53 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 3.0 negative rho (up, down): 1.618E-02 0.000E+00 total cpu time spent up to now is 4875.5 secs total energy = -772.70643503 Ry Harris-Foulkes estimate = -772.70643508 Ry estimated scf accuracy < 0.00000003 Ry iteration # 54 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 3.0 negative rho (up, down): 1.615E-02 0.000E+00 total cpu time spent up to now is 4961.5 secs total energy = -772.70643506 Ry Harris-Foulkes estimate = -772.70643507 Ry estimated scf accuracy < 0.00000002 Ry iteration # 55 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 2.9 negative rho (up, down): 1.618E-02 0.000E+00 total cpu time spent up to now is 5045.2 secs total energy = -772.70643491 Ry Harris-Foulkes estimate = -772.70643508 Ry estimated scf accuracy < 0.00000002 Ry iteration # 56 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 3.0 negative rho (up, down): 1.620E-02 0.000E+00 total cpu time spent up to now is 5139.2 secs total energy = -772.70643496 Ry Harris-Foulkes estimate = -772.70643504 Ry estimated scf accuracy < 0.00000002 Ry iteration # 57 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 3.0 negative rho (up, down): 1.611E-02 0.000E+00 total cpu time spent up to now is 5229.9 secs total energy = -772.70643468 Ry Harris-Foulkes estimate = -772.70643503 Ry estimated scf accuracy < 0.00000003 Ry iteration # 58 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 3.0 negative rho (up, down): 1.626E-02 0.000E+00 total cpu time spent up to now is 5333.0 secs total energy = -772.70643502 Ry Harris-Foulkes estimate = -772.70643521 Ry estimated scf accuracy < 0.00000003 Ry iteration # 59 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 3.0 negative rho (up, down): 1.622E-02 0.000E+00 total cpu time spent up to now is 5428.8 secs total energy = -772.70643516 Ry Harris-Foulkes estimate = -772.70643518 Ry estimated scf accuracy < 0.00000004 Ry iteration # 60 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 2.0 negative rho (up, down): 1.598E-02 0.000E+00 total cpu time spent up to now is 5504.3 secs total energy = -772.70643494 Ry Harris-Foulkes estimate = -772.70643517 Ry estimated scf accuracy < 0.00000003 Ry iteration # 61 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 3.0 negative rho (up, down): 1.584E-02 0.000E+00 total cpu time spent up to now is 5602.0 secs total energy = -772.70643443 Ry Harris-Foulkes estimate = -772.70643516 Ry estimated scf accuracy < 0.00000003 Ry iteration # 62 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 3.0 negative rho (up, down): 1.575E-02 0.000E+00 total cpu time spent up to now is 5703.3 secs total energy = -772.70643451 Ry Harris-Foulkes estimate = -772.70643489 Ry estimated scf accuracy < 0.00000002 Ry iteration # 63 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 3.0 negative rho (up, down): 1.568E-02 0.000E+00 total cpu time spent up to now is 5799.2 secs total energy = -772.70643477 Ry Harris-Foulkes estimate = -772.70643481 Ry estimated scf accuracy < 0.00000001 Ry iteration # 64 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-12, avg # of iterations = 3.0 negative rho (up, down): 1.569E-02 0.000E+00 total cpu time spent up to now is 5896.3 secs total energy = -772.70643488 Ry Harris-Foulkes estimate = -772.70643488 Ry estimated scf accuracy < 0.00000001 Ry iteration # 65 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-12, avg # of iterations = 3.0 negative rho (up, down): 1.568E-02 0.000E+00 total cpu time spent up to now is 5981.2 secs total energy = -772.70643452 Ry Harris-Foulkes estimate = -772.70643490 Ry estimated scf accuracy < 0.00000001 Ry iteration # 66 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-12, avg # of iterations = 3.0 negative rho (up, down): 1.566E-02 0.000E+00 total cpu time spent up to now is 6083.4 secs total energy = -772.70643482 Ry Harris-Foulkes estimate = -772.70643482 Ry estimated scf accuracy < 0.00000001 Ry iteration # 67 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-12, avg # of iterations = 3.0 negative rho (up, down): 1.568E-02 0.000E+00 total cpu time spent up to now is 6173.0 secs total energy = -772.70643485 Ry Harris-Foulkes estimate = -772.70643486 Ry estimated scf accuracy < 0.00000001 Ry iteration # 68 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-12, avg # of iterations = 2.8 negative rho (up, down): 1.570E-02 0.000E+00 total cpu time spent up to now is 6254.7 secs total energy = -772.70643486 Ry Harris-Foulkes estimate = -772.70643486 Ry estimated scf accuracy < 0.00000001 Ry iteration # 69 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-12, avg # of iterations = 2.0 negative rho (up, down): 1.570E-02 0.000E+00 total cpu time spent up to now is 6326.2 secs total energy = -772.70643486 Ry Harris-Foulkes estimate = -772.70643486 Ry estimated scf accuracy < 0.00000001 Ry iteration # 70 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-12, avg # of iterations = 2.0 negative rho (up, down): 1.572E-02 0.000E+00 total cpu time spent up to now is 6390.5 secs total energy = -772.70643486 Ry Harris-Foulkes estimate = -772.70643486 Ry estimated scf accuracy < 0.00000001 Ry iteration # 71 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-12, avg # of iterations = 2.1 negative rho (up, down): 1.570E-02 0.000E+00 total cpu time spent up to now is 6470.2 secs total energy = -772.70643483 Ry Harris-Foulkes estimate = -772.70643487 Ry estimated scf accuracy < 0.00000001 Ry iteration # 72 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-12, avg # of iterations = 3.0 negative rho (up, down): 1.565E-02 0.000E+00 total cpu time spent up to now is 6560.4 secs total energy = -772.70643478 Ry Harris-Foulkes estimate = -772.70643485 Ry estimated scf accuracy < 0.00000001 Ry iteration # 73 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-12, avg # of iterations = 3.0 negative rho (up, down): 1.566E-02 0.000E+00 total cpu time spent up to now is 6666.0 secs total energy = -772.70643487 Ry Harris-Foulkes estimate = -772.70643488 Ry estimated scf accuracy < 0.00000001 Ry iteration # 74 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-12, avg # of iterations = 2.0 negative rho (up, down): 1.586E-02 0.000E+00 total cpu time spent up to now is 6741.2 secs total energy = -772.70643281 Ry Harris-Foulkes estimate = -772.70643487 Ry estimated scf accuracy < 0.00000002 Ry iteration # 75 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-12, avg # of iterations = 4.0 negative rho (up, down): 1.575E-02 0.000E+00 total cpu time spent up to now is 6871.5 secs total energy = -772.70643461 Ry Harris-Foulkes estimate = -772.70643469 Ry estimated scf accuracy < 0.00000001 Ry iteration # 76 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-12, avg # of iterations = 3.0 negative rho (up, down): 1.581E-02 0.000E+00 total cpu time spent up to now is 6979.8 secs total energy = -772.70643471 Ry Harris-Foulkes estimate = -772.70643477 Ry estimated scf accuracy < 0.00000001 Ry iteration # 77 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-12, avg # of iterations = 3.0 negative rho (up, down): 1.612E-02 0.000E+00 total cpu time spent up to now is 7074.0 secs total energy = -772.70643373 Ry Harris-Foulkes estimate = -772.70643474 Ry estimated scf accuracy < 0.00000001 Ry iteration # 78 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-12, avg # of iterations = 4.0 negative rho (up, down): 1.614E-02 0.000E+00 total cpu time spent up to now is 7199.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11837 PWs) bands (ev): -24.8897 -24.8897 -20.7019 -20.7019 -20.3816 -20.3816 -20.3805 -20.3805 -20.3176 -20.3176 -19.9154 -19.9154 -19.7821 -19.7821 -19.7808 -19.7808 -19.7277 -19.7277 -19.5557 -19.5557 -19.5529 -19.5529 -19.5242 -19.5242 -19.5234 -19.5234 -19.0785 -19.0785 -8.5827 -8.5827 -8.3361 -8.3361 -8.3003 -8.3003 -6.3518 -6.3518 -5.9553 -5.9553 -5.9536 -5.9536 -5.1948 -5.1948 -2.9304 -2.9304 -2.7113 -2.7113 -2.6961 -2.6961 -2.6475 -2.6475 -2.5667 -2.5667 -2.4853 -2.4853 -2.4737 -2.4737 -2.3132 -2.3132 -2.1145 -2.1145 -1.9749 -1.9749 -1.9398 -1.9398 -1.9273 -1.9273 -1.4310 -1.4310 -1.3548 -1.3548 -1.2484 -1.2484 -1.2464 -1.2464 -1.0445 -1.0445 -0.8897 -0.8897 -0.8126 -0.8126 -0.7940 -0.7940 -0.7608 -0.7608 -0.5731 -0.5731 -0.5603 -0.5603 -0.5340 -0.5340 -0.4807 -0.4807 -0.4263 -0.4263 -0.4248 -0.4248 -0.3174 -0.3174 -0.2556 -0.2556 -0.1855 -0.1855 -0.1412 -0.1412 -0.1397 -0.1397 -0.0116 -0.0116 0.0468 0.0468 0.0488 0.0488 0.1230 0.1230 1.6668 1.6668 1.6696 1.6696 2.0774 2.0774 7.3704 7.3704 7.5524 7.5524 7.9255 7.9255 7.9375 7.9375 8.1247 8.1247 8.4754 8.4754 8.4869 8.4869 8.6539 8.6539 8.9771 8.9771 9.2716 9.2716 9.4133 9.4133 9.9115 9.9115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2759 ( 11893 PWs) bands (ev): -24.8897 -24.8897 -20.6828 -20.6826 -20.4164 -20.4162 -20.3716 -20.3712 -20.3262 -20.3256 -19.8897 -19.8885 -19.7994 -19.7972 -19.7822 -19.7806 -19.7353 -19.7338 -19.5613 -19.5590 -19.5495 -19.5486 -19.5224 -19.5216 -19.5113 -19.5102 -19.0805 -19.0804 -8.5831 -8.5825 -8.3363 -8.3363 -8.3007 -8.3000 -6.2913 -6.2900 -6.0092 -6.0080 -5.8842 -5.8824 -5.2613 -5.2598 -3.0210 -2.9672 -2.9230 -2.8674 -2.7597 -2.7061 -2.6526 -2.6046 -2.5585 -2.5170 -2.4644 -2.4513 -2.4120 -2.3953 -2.3336 -2.3176 -2.1577 -2.1331 -2.0010 -1.9955 -1.9522 -1.9368 -1.7134 -1.7052 -1.5325 -1.5183 -1.3821 -1.3655 -1.2646 -1.2564 -1.1379 -1.1355 -1.0342 -1.0268 -0.9975 -0.9954 -0.9043 -0.9016 -0.8186 -0.8099 -0.7046 -0.6994 -0.6687 -0.6618 -0.5290 -0.5268 -0.5104 -0.5047 -0.4818 -0.4768 -0.4413 -0.4356 -0.4144 -0.4100 -0.3342 -0.3289 -0.2495 -0.2392 -0.2147 -0.2094 -0.1645 -0.1590 -0.1136 -0.1061 -0.0282 -0.0243 -0.0093 -0.0048 0.0698 0.0707 0.5380 0.5418 1.5391 1.5421 1.7301 1.7342 2.0457 2.0478 7.2282 7.3835 7.4865 7.5778 7.6536 7.6899 7.8595 7.9420 8.0879 8.1490 8.2810 8.4351 8.5393 8.5934 8.6940 8.7782 8.9844 9.0354 9.1197 9.2094 9.3544 9.3896 10.0420 10.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5519 ( 11916 PWs) bands (ev): -24.8897 -24.8897 -20.6584 -20.6584 -20.4549 -20.4549 -20.3489 -20.3489 -20.3476 -20.3476 -19.8482 -19.8482 -19.8305 -19.8305 -19.7809 -19.7809 -19.7417 -19.7417 -19.5654 -19.5654 -19.5429 -19.5429 -19.5202 -19.5202 -19.5001 -19.5001 -19.0825 -19.0825 -8.5829 -8.5829 -8.3364 -8.3364 -8.3003 -8.3003 -6.1558 -6.1558 -6.1364 -6.1364 -5.7887 -5.7887 -5.3511 -5.3511 -3.0711 -3.0711 -2.9766 -2.9766 -2.7895 -2.7895 -2.6096 -2.6096 -2.5219 -2.5219 -2.4560 -2.4560 -2.3669 -2.3669 -2.3353 -2.3353 -2.0882 -2.0882 -2.0435 -2.0435 -1.9799 -1.9799 -1.4864 -1.4864 -1.4473 -1.4473 -1.3941 -1.3941 -1.3759 -1.3759 -1.2276 -1.2276 -1.1767 -1.1767 -0.9636 -0.9636 -0.8368 -0.8368 -0.8062 -0.8062 -0.6984 -0.6984 -0.6483 -0.6483 -0.5635 -0.5635 -0.5092 -0.5092 -0.4541 -0.4541 -0.4266 -0.4266 -0.4117 -0.4117 -0.3359 -0.3359 -0.2545 -0.2545 -0.2197 -0.2197 -0.1778 -0.1778 -0.0944 -0.0944 -0.0488 -0.0488 -0.0029 -0.0029 0.0856 0.0856 1.0307 1.0307 1.2342 1.2342 1.8231 1.8231 1.9890 1.9890 7.2627 7.2627 7.4303 7.4303 7.5812 7.5812 7.7597 7.7597 8.0677 8.0677 8.3883 8.3883 8.5334 8.5334 8.8056 8.8056 9.0111 9.0111 9.2118 9.2118 9.4070 9.4070 10.0545 10.0545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2608 0.1104 ( 11912 PWs) bands (ev): -24.8896 -24.8896 -20.6752 -20.6751 -20.3921 -20.3917 -20.3845 -20.3844 -20.3456 -20.3453 -19.9053 -19.9049 -19.7878 -19.7875 -19.7803 -19.7797 -19.7318 -19.7308 -19.5724 -19.5716 -19.5332 -19.5321 -19.5228 -19.5223 -19.5169 -19.5159 -19.0787 -19.0787 -8.5821 -8.5818 -8.3336 -8.3336 -8.3028 -8.3023 -6.2745 -6.2738 -5.9617 -5.9611 -5.9515 -5.9501 -5.2763 -5.2753 -3.0192 -3.0006 -2.7891 -2.7795 -2.7327 -2.7039 -2.6104 -2.5973 -2.5647 -2.5599 -2.4530 -2.4368 -2.3981 -2.3755 -2.3214 -2.3165 -2.2284 -2.2175 -1.9927 -1.9822 -1.9169 -1.8961 -1.8163 -1.8074 -1.4729 -1.4705 -1.3907 -1.3853 -1.2360 -1.2315 -1.1887 -1.1870 -1.0802 -1.0764 -0.9357 -0.9299 -0.8653 -0.8569 -0.8243 -0.8180 -0.7100 -0.7019 -0.6349 -0.6228 -0.5849 -0.5761 -0.5307 -0.5252 -0.4649 -0.4598 -0.4392 -0.4354 -0.4055 -0.4013 -0.3236 -0.3174 -0.2923 -0.2871 -0.2495 -0.2445 -0.1369 -0.1341 -0.1255 -0.1231 -0.0467 -0.0450 0.0340 0.0388 0.0454 0.0463 0.5406 0.5444 1.6193 1.6240 1.6431 1.6479 2.0359 2.0366 7.1610 7.1761 7.4534 7.5477 7.6636 7.7905 7.8392 7.9394 8.0720 8.1418 8.3736 8.4003 8.4588 8.5488 8.7068 8.7922 8.9897 9.0244 9.3159 9.3402 9.4871 9.5383 10.0510 10.0550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2608 0.3863 ( 11895 PWs) bands (ev): -24.8896 -24.8896 -20.6469 -20.6467 -20.4369 -20.4365 -20.3811 -20.3803 -20.3499 -20.3491 -19.8700 -19.8687 -19.8148 -19.8126 -19.7776 -19.7755 -19.7424 -19.7404 -19.5688 -19.5667 -19.5363 -19.5351 -19.5188 -19.5183 -19.5054 -19.5050 -19.0810 -19.0809 -8.5823 -8.5820 -8.3339 -8.3338 -8.3030 -8.3026 -6.1947 -6.1931 -6.0307 -6.0295 -5.8366 -5.8341 -5.3929 -5.3914 -3.0609 -3.0330 -2.9170 -2.8996 -2.7836 -2.7672 -2.6788 -2.6586 -2.5605 -2.5294 -2.4576 -2.4358 -2.3783 -2.3506 -2.3441 -2.3140 -2.0981 -2.0831 -2.0560 -2.0383 -1.9477 -1.9252 -1.5856 -1.5729 -1.4733 -1.4622 -1.4531 -1.4409 -1.2775 -1.2718 -1.1761 -1.1721 -1.0590 -1.0524 -1.0067 -1.0004 -0.8937 -0.8896 -0.8368 -0.8264 -0.7122 -0.7073 -0.6360 -0.6256 -0.5852 -0.5831 -0.5345 -0.5326 -0.4740 -0.4685 -0.4317 -0.4287 -0.4152 -0.4124 -0.3112 -0.3063 -0.2713 -0.2643 -0.2461 -0.2434 -0.1542 -0.1471 -0.1035 -0.0984 -0.0453 -0.0397 0.0061 0.0118 0.0701 0.0755 0.9208 0.9273 1.4269 1.4385 1.7249 1.7301 1.9769 1.9823 7.1430 7.2038 7.2493 7.3673 7.4702 7.5712 7.7958 7.8906 8.0874 8.1655 8.3028 8.4345 8.5374 8.6416 8.7441 8.9027 8.9502 9.0839 9.1968 9.2944 9.4979 9.5458 10.0119 10.0652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2608-0.4415 ( 11894 PWs) bands (ev): -24.8896 -24.8896 -20.6413 -20.6412 -20.4462 -20.4461 -20.3760 -20.3752 -20.3535 -20.3529 -19.8624 -19.8609 -19.8214 -19.8193 -19.7762 -19.7749 -19.7433 -19.7421 -19.5689 -19.5673 -19.5362 -19.5354 -19.5186 -19.5179 -19.5032 -19.5026 -19.0813 -19.0813 -8.5824 -8.5820 -8.3340 -8.3338 -8.3031 -8.3026 -6.1755 -6.1743 -6.0464 -6.0446 -5.8137 -5.8124 -5.4172 -5.4158 -3.0497 -3.0336 -2.9481 -2.9331 -2.8176 -2.7741 -2.6707 -2.6307 -2.5568 -2.5277 -2.4622 -2.4442 -2.3752 -2.3582 -2.3312 -2.3186 -2.1458 -2.1087 -2.0191 -2.0039 -1.9293 -1.8968 -1.6071 -1.6021 -1.4835 -1.4652 -1.3703 -1.3619 -1.3112 -1.3092 -1.1732 -1.1662 -1.1195 -1.1147 -0.9739 -0.9646 -0.8903 -0.8828 -0.8483 -0.8395 -0.6942 -0.6899 -0.6477 -0.6364 -0.5858 -0.5767 -0.5201 -0.5133 -0.4810 -0.4757 -0.4352 -0.4311 -0.4144 -0.4075 -0.3443 -0.3384 -0.2789 -0.2773 -0.2268 -0.2158 -0.1556 -0.1478 -0.1036 -0.0988 -0.0397 -0.0325 0.0032 0.0096 0.0730 0.0799 1.0214 1.0272 1.3476 1.3608 1.7566 1.7606 1.9563 1.9644 7.1366 7.1814 7.2824 7.3509 7.4451 7.5066 7.7774 7.8436 8.0756 8.2200 8.3027 8.4608 8.5391 8.5794 8.8074 8.8873 8.9782 9.1032 9.1402 9.3062 9.5260 9.5535 10.0031 10.0541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2608-0.1656 ( 11904 PWs) bands (ev): -24.8896 -24.8896 -20.6712 -20.6711 -20.3988 -20.3985 -20.3838 -20.3835 -20.3464 -20.3460 -19.9004 -19.8998 -19.7915 -19.7912 -19.7797 -19.7792 -19.7331 -19.7320 -19.5716 -19.5706 -19.5341 -19.5333 -19.5223 -19.5217 -19.5146 -19.5135 -19.0791 -19.0790 -8.5822 -8.5818 -8.3336 -8.3336 -8.3029 -8.3023 -6.2646 -6.2638 -5.9665 -5.9651 -5.9399 -5.9387 -5.2917 -5.2905 -3.0281 -3.0083 -2.8060 -2.8026 -2.7364 -2.7039 -2.6326 -2.6165 -2.5597 -2.5561 -2.4515 -2.4396 -2.3954 -2.3690 -2.3238 -2.3180 -2.2174 -2.2016 -1.9989 -1.9844 -1.9084 -1.8854 -1.7961 -1.7815 -1.4936 -1.4886 -1.3780 -1.3755 -1.2532 -1.2470 -1.1664 -1.1652 -1.0616 -1.0573 -0.9468 -0.9414 -0.8942 -0.8864 -0.8279 -0.8197 -0.7047 -0.6955 -0.6438 -0.6307 -0.5843 -0.5761 -0.5242 -0.5174 -0.4630 -0.4586 -0.4433 -0.4408 -0.4053 -0.4006 -0.3365 -0.3279 -0.2911 -0.2855 -0.2437 -0.2355 -0.1371 -0.1327 -0.1225 -0.1185 -0.0446 -0.0433 0.0309 0.0384 0.0449 0.0507 0.5944 0.5986 1.5968 1.6077 1.6505 1.6602 2.0283 2.0295 7.1638 7.1845 7.4104 7.5049 7.6229 7.7523 7.8392 7.9302 8.0901 8.1711 8.3529 8.3765 8.4724 8.5679 8.7233 8.8231 8.9914 9.0310 9.2843 9.3161 9.4863 9.5363 10.0516 10.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5216 0.2207 ( 11904 PWs) bands (ev): -24.8894 -24.8894 -20.6115 -20.6113 -20.4446 -20.4444 -20.3897 -20.3896 -20.3765 -20.3763 -19.8863 -19.8861 -19.7985 -19.7981 -19.7779 -19.7777 -19.7381 -19.7373 -19.5726 -19.5721 -19.5248 -19.5244 -19.5203 -19.5200 -19.5066 -19.5061 -19.0788 -19.0788 -8.5811 -8.5809 -8.3296 -8.3296 -8.3066 -8.3064 -6.1391 -6.1384 -5.9721 -5.9717 -5.8737 -5.8717 -5.4964 -5.4950 -3.0571 -3.0426 -2.8754 -2.8471 -2.7400 -2.6992 -2.6547 -2.6393 -2.5503 -2.5377 -2.5061 -2.4869 -2.3722 -2.3498 -2.3163 -2.3008 -2.1835 -2.1786 -2.0610 -2.0573 -1.8317 -1.8221 -1.7024 -1.6961 -1.5191 -1.5167 -1.3356 -1.3299 -1.2420 -1.2310 -1.1689 -1.1666 -1.0732 -1.0697 -0.9454 -0.9433 -0.9002 -0.8931 -0.8528 -0.8433 -0.7602 -0.7548 -0.6645 -0.6617 -0.5869 -0.5808 -0.5678 -0.5650 -0.4555 -0.4505 -0.4380 -0.4347 -0.3960 -0.3924 -0.3537 -0.3507 -0.2934 -0.2888 -0.2379 -0.2330 -0.1346 -0.1328 -0.1059 -0.1052 -0.0365 -0.0344 0.0268 0.0302 0.0558 0.0570 1.0216 1.0255 1.5452 1.5546 1.6051 1.6104 1.9166 1.9186 6.8995 6.9117 7.2707 7.3172 7.5293 7.5992 7.7077 7.7839 8.0401 8.0756 8.3802 8.4177 8.5486 8.6356 8.8150 8.9199 9.0893 9.1530 9.3949 9.4356 9.6315 9.6668 9.9964 10.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5216 0.4967 ( 11892 PWs) bands (ev): -24.8894 -24.8894 -20.5935 -20.5933 -20.4596 -20.4589 -20.4132 -20.4121 -20.3630 -20.3624 -19.8731 -19.8730 -19.8101 -19.8085 -19.7729 -19.7704 -19.7450 -19.7439 -19.5713 -19.5700 -19.5264 -19.5248 -19.5168 -19.5158 -19.5057 -19.5053 -19.0796 -19.0796 -8.5812 -8.5810 -8.3298 -8.3296 -8.3068 -8.3066 -6.1322 -6.1301 -5.9561 -5.9540 -5.7949 -5.7928 -5.5970 -5.5962 -3.0182 -3.0155 -2.9119 -2.8895 -2.8249 -2.7984 -2.6655 -2.6505 -2.5717 -2.5441 -2.4955 -2.4826 -2.3715 -2.3504 -2.2930 -2.2697 -2.1911 -2.1591 -2.0320 -2.0188 -1.8907 -1.8507 -1.5956 -1.5749 -1.5221 -1.5145 -1.3693 -1.3590 -1.2429 -1.2327 -1.1582 -1.1499 -1.0567 -1.0495 -0.9960 -0.9893 -0.9173 -0.9113 -0.8487 -0.8433 -0.7422 -0.7358 -0.6666 -0.6578 -0.5952 -0.5907 -0.5746 -0.5697 -0.4881 -0.4862 -0.4115 -0.4084 -0.3943 -0.3908 -0.3628 -0.3557 -0.2685 -0.2628 -0.2341 -0.2299 -0.1445 -0.1378 -0.1076 -0.1022 -0.0376 -0.0292 0.0111 0.0231 0.0652 0.0742 1.1579 1.1788 1.4686 1.4770 1.6306 1.6405 1.8735 1.8872 6.8742 6.9126 7.1836 7.3253 7.4046 7.5486 7.7050 7.8150 8.0364 8.0868 8.3057 8.5043 8.6177 8.6605 8.7966 8.8652 9.1303 9.2109 9.2909 9.4409 9.6369 9.6908 9.9489 10.0286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5216-0.3311 ( 11895 PWs) bands (ev): -24.8894 -24.8894 -20.6031 -20.6030 -20.4535 -20.4532 -20.3976 -20.3966 -20.3719 -20.3712 -19.8797 -19.8792 -19.8046 -19.8032 -19.7767 -19.7751 -19.7403 -19.7395 -19.5718 -19.5710 -19.5255 -19.5246 -19.5192 -19.5185 -19.5057 -19.5053 -19.0792 -19.0792 -8.5812 -8.5809 -8.3297 -8.3296 -8.3067 -8.3064 -6.1349 -6.1337 -5.9661 -5.9642 -5.8403 -5.8395 -5.5391 -5.5379 -3.0506 -3.0395 -2.8760 -2.8682 -2.7667 -2.7198 -2.6839 -2.6601 -2.5630 -2.5313 -2.4961 -2.4847 -2.3790 -2.3582 -2.3074 -2.2875 -2.1760 -2.1658 -2.0583 -2.0433 -1.8518 -1.8170 -1.6815 -1.6618 -1.5135 -1.5082 -1.3457 -1.3368 -1.2268 -1.2219 -1.1677 -1.1576 -1.0640 -1.0585 -0.9562 -0.9507 -0.9119 -0.9034 -0.8711 -0.8640 -0.7532 -0.7471 -0.6747 -0.6666 -0.5885 -0.5831 -0.5605 -0.5547 -0.4613 -0.4583 -0.4283 -0.4247 -0.4035 -0.3997 -0.3618 -0.3565 -0.2883 -0.2863 -0.2327 -0.2256 -0.1383 -0.1331 -0.1066 -0.1024 -0.0327 -0.0288 0.0198 0.0295 0.0571 0.0651 1.0861 1.0925 1.5104 1.5193 1.6223 1.6275 1.8954 1.9020 6.8980 6.9106 7.2475 7.2917 7.4834 7.5268 7.7171 7.8074 8.0456 8.0860 8.3348 8.4718 8.5548 8.6516 8.8232 8.9060 9.1359 9.1582 9.3408 9.4414 9.6227 9.6695 9.9863 10.0147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5216-0.0552 ( 11895 PWs) bands (ev): -24.8894 -24.8894 -20.6194 -20.6192 -20.4306 -20.4298 -20.4009 -20.3996 -20.3692 -20.3685 -19.8934 -19.8934 -19.7946 -19.7930 -19.7775 -19.7756 -19.7375 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occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1674 0.1104 ( 11912 PWs) bands (ev): -24.8896 -24.8896 -20.6752 -20.6751 -20.3920 -20.3917 -20.3845 -20.3844 -20.3456 -20.3453 -19.9053 -19.9049 -19.7878 -19.7874 -19.7803 -19.7798 -19.7318 -19.7308 -19.5724 -19.5716 -19.5331 -19.5321 -19.5228 -19.5223 -19.5169 -19.5159 -19.0787 -19.0787 -8.5821 -8.5818 -8.3336 -8.3336 -8.3028 -8.3023 -6.2745 -6.2738 -5.9617 -5.9611 -5.9515 -5.9501 -5.2763 -5.2753 -3.0192 -3.0006 -2.7891 -2.7795 -2.7327 -2.7039 -2.6104 -2.5973 -2.5647 -2.5599 -2.4530 -2.4368 -2.3981 -2.3755 -2.3214 -2.3165 -2.2284 -2.2175 -1.9927 -1.9822 -1.9169 -1.8961 -1.8163 -1.8074 -1.4729 -1.4705 -1.3907 -1.3853 -1.2359 -1.2315 -1.1887 -1.1870 -1.0803 -1.0764 -0.9357 -0.9299 -0.8653 -0.8569 -0.8243 -0.8180 -0.7100 -0.7019 -0.6349 -0.6228 -0.5849 -0.5761 -0.5307 -0.5253 -0.4649 -0.4598 -0.4392 -0.4354 -0.4055 -0.4014 -0.3236 -0.3174 -0.2923 -0.2871 -0.2495 -0.2445 -0.1369 -0.1341 -0.1255 -0.1232 -0.0467 -0.0450 0.0340 0.0388 0.0454 0.0463 0.5406 0.5444 1.6193 1.6240 1.6431 1.6479 2.0359 2.0366 7.1610 7.1761 7.4534 7.5477 7.6636 7.7905 7.8392 7.9394 8.0720 8.1419 8.3736 8.4003 8.4587 8.5489 8.7068 8.7921 8.9897 9.0244 9.3159 9.3402 9.4870 9.5383 10.0510 10.0550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1674 0.3863 ( 11895 PWs) bands (ev): -24.8896 -24.8896 -20.6469 -20.6467 -20.4382 -20.4381 -20.3771 -20.3763 -20.3524 -20.3518 -19.8702 -19.8689 -19.8150 -19.8130 -19.7771 -19.7756 -19.7415 -19.7401 -19.5691 -19.5676 -19.5362 -19.5356 -19.5193 -19.5184 -19.5048 -19.5040 -19.0810 -19.0809 -8.5824 -8.5819 -8.3339 -8.3338 -8.3031 -8.3025 -6.1959 -6.1947 -6.0272 -6.0252 -5.8392 -5.8377 -5.3923 -5.3906 -3.0516 -3.0352 -2.9206 -2.9019 -2.8130 -2.7629 -2.6707 -2.6280 -2.5542 -2.5287 -2.4616 -2.4439 -2.3760 -2.3622 -2.3311 -2.3229 -2.1588 -2.1233 -2.0150 -1.9954 -1.9209 -1.8880 -1.6505 -1.6409 -1.4929 -1.4793 -1.3632 -1.3555 -1.2998 -1.2967 -1.1598 -1.1528 -1.1007 -1.0954 -0.9734 -0.9634 -0.9095 -0.9015 -0.8418 -0.8321 -0.6981 -0.6947 -0.6489 -0.6365 -0.5783 -0.5708 -0.5225 -0.5151 -0.4747 -0.4705 -0.4324 -0.4290 -0.4178 -0.4101 -0.3531 -0.3471 -0.2823 -0.2799 -0.2265 -0.2151 -0.1514 -0.1429 -0.1062 -0.1002 -0.0389 -0.0333 0.0065 0.0144 0.0689 0.0760 0.9280 0.9335 1.4141 1.4274 1.7363 1.7418 1.9719 1.9781 7.1499 7.1957 7.2850 7.3620 7.4677 7.5343 7.8022 7.8632 8.0753 8.2304 8.2936 8.4382 8.5191 8.5932 8.7963 8.8933 8.9861 9.0893 9.1525 9.2929 9.5190 9.5494 10.0139 10.0560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1674-0.4415 ( 11894 PWs) bands (ev): -24.8896 -24.8896 -20.6414 -20.6412 -20.4453 -20.4450 -20.3792 -20.3784 -20.3513 -20.3505 -19.8621 -19.8608 -19.8211 -19.8191 -19.7766 -19.7747 -19.7442 -19.7423 -19.5687 -19.5666 -19.5364 -19.5350 -19.5181 -19.5178 -19.5036 -19.5035 -19.0813 -19.0813 -8.5823 -8.5820 -8.3340 -8.3338 -8.3030 -8.3027 -6.1742 -6.1724 -6.0494 -6.0484 -5.8117 -5.8095 -5.4177 -5.4165 -3.0587 -3.0308 -2.9461 -2.9300 -2.7963 -2.7768 -2.6770 -2.6537 -2.5606 -2.5294 -2.4584 -2.4371 -2.3780 -2.3510 -2.3381 -2.3118 -2.1016 -2.0757 -2.0507 -2.0241 -1.9572 -1.9318 -1.5399 -1.5283 -1.4724 -1.4617 -1.4457 -1.4407 -1.3055 -1.2986 -1.1902 -1.1862 -1.0765 -1.0706 -0.9901 -0.9856 -0.8951 -0.8902 -0.8363 -0.8260 -0.7058 -0.6999 -0.6331 -0.6220 -0.5959 -0.5934 -0.5303 -0.5279 -0.4767 -0.4719 -0.4319 -0.4292 -0.4133 -0.4116 -0.3144 -0.3094 -0.2687 -0.2620 -0.2418 -0.2373 -0.1578 -0.1516 -0.1022 -0.0982 -0.0452 -0.0384 0.0038 0.0084 0.0737 0.0794 1.0125 1.0198 1.3604 1.3715 1.7474 1.7507 1.9613 1.9685 7.1276 7.1813 7.2643 7.3705 7.4274 7.5328 7.7812 7.8664 8.0812 8.1756 8.3084 8.4403 8.5490 8.6362 8.7669 8.8962 8.9541 9.0824 9.1827 9.3047 9.5140 9.5504 10.0021 10.0617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1674-0.1656 ( 11904 PWs) bands (ev): -24.8896 -24.8896 -20.6712 -20.6711 -20.3975 -20.3970 -20.3858 -20.3853 -20.3460 -20.3455 -19.9004 -19.8998 -19.7916 -19.7906 -19.7802 -19.7791 -19.7333 -19.7320 -19.5716 -19.5705 -19.5340 -19.5332 -19.5223 -19.5217 -19.5147 -19.5138 -19.0791 -19.0790 -8.5822 -8.5818 -8.3336 -8.3336 -8.3028 -8.3023 -6.2645 -6.2637 -5.9686 -5.9675 -5.9381 -5.9359 -5.2918 -5.2906 -3.0301 -3.0077 -2.8101 -2.7901 -2.7411 -2.7015 -2.6297 -2.6234 -2.5679 -2.5537 -2.4556 -2.4396 -2.3879 -2.3686 -2.3280 -2.3158 -2.2062 -2.1971 -2.0051 -1.9978 -1.9140 -1.8910 -1.7825 -1.7711 -1.4822 -1.4793 -1.4112 -1.4031 -1.2118 -1.2058 -1.1837 -1.1802 -1.0733 -1.0663 -0.9603 -0.9537 -0.8722 -0.8624 -0.8323 -0.8241 -0.7101 -0.7010 -0.6418 -0.6289 -0.5863 -0.5775 -0.5252 -0.5204 -0.4639 -0.4563 -0.4476 -0.4413 -0.4066 -0.4019 -0.3197 -0.3125 -0.2893 -0.2830 -0.2522 -0.2472 -0.1386 -0.1333 -0.1213 -0.1161 -0.0456 -0.0436 0.0284 0.0358 0.0473 0.0516 0.5938 0.5979 1.6035 1.6139 1.6437 1.6537 2.0289 2.0299 7.1649 7.1846 7.3981 7.4994 7.6467 7.7660 7.8195 7.9372 8.0851 8.1559 8.3512 8.4057 8.4682 8.5668 8.7075 8.8237 8.9822 9.0425 9.2890 9.3281 9.4696 9.5356 10.0478 10.0613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4282 0.2207 ( 11891 PWs) bands (ev): -24.8894 -24.8894 -20.6199 -20.6198 -20.4291 -20.4284 -20.4021 -20.4008 -20.3686 -20.3679 -19.8940 -19.8939 -19.7944 -19.7930 -19.7770 -19.7751 -19.7375 -19.7367 -19.5743 -19.5741 -19.5257 -19.5243 -19.5197 -19.5188 -19.5085 -19.5078 -19.0784 -19.0784 -8.5810 -8.5808 -8.3296 -8.3294 -8.3065 -8.3062 -6.1482 -6.1467 -5.9644 -5.9618 -5.9164 -5.9135 -5.4552 -5.4539 -3.0532 -3.0383 -2.8370 -2.7987 -2.7818 -2.7621 -2.6220 -2.5984 -2.5494 -2.5439 -2.4745 -2.4432 -2.3709 -2.3514 -2.3191 -2.2949 -2.2257 -2.2203 -2.0029 -1.9920 -1.9294 -1.8950 -1.7060 -1.6808 -1.4932 -1.4896 -1.3450 -1.3349 -1.2554 -1.2492 -1.1988 -1.1923 -1.0974 -1.0895 -0.9396 -0.9325 -0.8673 -0.8623 -0.8384 -0.8329 -0.7442 -0.7378 -0.6651 -0.6562 -0.6002 -0.5886 -0.5573 -0.5521 -0.4691 -0.4674 -0.4349 -0.4293 -0.3920 -0.3899 -0.3520 -0.3498 -0.2880 -0.2815 -0.2470 -0.2396 -0.1346 -0.1289 -0.1159 -0.1096 -0.0454 -0.0392 0.0227 0.0344 0.0527 0.0613 0.9548 0.9626 1.5421 1.5611 1.6127 1.6270 1.9335 1.9388 6.8822 6.9068 7.3370 7.4399 7.4795 7.5544 7.7581 7.8752 8.0347 8.0796 8.2923 8.4366 8.5248 8.6019 8.8350 8.8966 9.0672 9.1208 9.4001 9.5052 9.6427 9.7046 9.9604 10.0062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4282 0.4967 ( 11890 PWs) bands (ev): -24.8894 -24.8894 -20.5965 -20.5961 -20.4544 -20.4541 -20.4269 -20.4262 -20.3502 -20.3498 -19.8545 -19.8533 -19.8322 -19.8307 -19.7686 -19.7673 -19.7445 -19.7436 -19.5716 -19.5713 -19.5287 -19.5279 -19.5154 -19.5146 -19.5058 -19.5056 -19.0793 -19.0793 -8.5812 -8.5810 -8.3298 -8.3294 -8.3070 -8.3068 -6.1731 -6.1708 -5.9444 -5.9433 -5.7788 -5.7768 -5.5858 -5.5846 -3.0090 -2.9971 -2.9035 -2.8732 -2.7700 -2.7539 -2.7336 -2.7168 -2.5393 -2.5295 -2.4878 -2.4620 -2.3675 -2.3629 -2.2937 -2.2774 -2.1445 -2.1353 -2.0279 -2.0109 -1.9848 -1.9480 -1.5321 -1.5215 -1.4762 -1.4618 -1.4144 -1.4036 -1.2099 -1.2023 -1.1517 -1.1411 -1.0887 -1.0849 -1.0202 -1.0178 -0.9434 -0.9386 -0.8953 -0.8909 -0.7148 -0.7124 -0.6729 -0.6663 -0.5965 -0.5902 -0.5153 -0.5107 -0.4435 -0.4403 -0.4326 -0.4306 -0.4232 -0.4209 -0.3211 -0.3146 -0.2874 -0.2837 -0.2570 -0.2517 -0.1551 -0.1516 -0.1081 -0.1056 -0.0534 -0.0431 0.0098 0.0148 0.0762 0.0847 1.1344 1.1632 1.4196 1.4229 1.6533 1.6575 1.9117 1.9279 6.9631 7.0235 7.1056 7.1832 7.3706 7.4938 7.7929 7.8517 8.1267 8.2646 8.2877 8.5018 8.5510 8.6027 8.8099 8.9689 9.0082 9.1834 9.2435 9.4165 9.6704 9.7312 9.9075 10.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4282-0.3311 ( 11910 PWs) bands (ev): -24.8894 -24.8894 -20.6094 -20.6092 -20.4414 -20.4404 -20.4150 -20.4135 -20.3586 -20.3580 -19.8790 -19.8786 -19.8089 -19.8072 -19.7740 -19.7717 -19.7400 -19.7389 -19.5727 -19.5724 -19.5277 -19.5264 -19.5179 -19.5169 -19.5068 -19.5064 -19.0788 -19.0788 -8.5811 -8.5809 -8.3297 -8.3294 -8.3067 -8.3065 -6.1617 -6.1597 -5.9550 -5.9525 -5.8599 -5.8569 -5.5075 -5.5058 -3.0473 -3.0312 -2.8500 -2.8042 -2.7712 -2.7563 -2.6996 -2.6684 -2.5444 -2.5373 -2.4812 -2.4515 -2.3707 -2.3566 -2.3056 -2.2832 -2.1837 -2.1726 -2.0290 -2.0148 -1.9545 -1.9147 -1.6251 -1.6018 -1.4868 -1.4845 -1.3762 -1.3614 -1.2399 -1.2317 -1.1843 -1.1771 -1.0508 -1.0426 -0.9840 -0.9751 -0.9027 -0.9012 -0.8817 -0.8775 -0.7371 -0.7319 -0.6706 -0.6612 -0.5929 -0.5824 -0.5403 -0.5349 -0.4602 -0.4583 -0.4361 -0.4331 -0.4009 -0.3985 -0.3358 -0.3285 -0.2894 -0.2822 -0.2547 -0.2461 -0.1454 -0.1399 -0.1115 -0.1061 -0.0469 -0.0400 0.0150 0.0260 0.0649 0.0738 1.0334 1.0482 1.4919 1.5067 1.6330 1.6408 1.9235 1.9336 6.9141 6.9573 7.2172 7.3294 7.4054 7.5157 7.7796 7.8985 8.0835 8.1555 8.2660 8.4511 8.5719 8.6238 8.8197 8.9250 9.0489 9.1622 9.3001 9.4721 9.6335 9.7170 9.9446 10.0271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4282-0.0552 ( 11885 PWs) bands (ev): -24.8894 -24.8894 -20.6295 -20.6295 -20.4115 -20.4113 -20.3883 -20.3876 -20.3850 -20.3843 -19.9075 -19.9075 -19.7804 -19.7799 -19.7788 -19.7781 -19.7367 -19.7365 -19.5766 -19.5766 -19.5220 -19.5215 -19.5211 -19.5205 -19.5111 -19.5106 -19.0780 -19.0780 -8.5808 -8.5808 -8.3294 -8.3294 -8.3061 -8.3060 -6.1289 -6.1285 -5.9735 -5.9719 -5.9697 -5.9680 -5.4102 -5.4099 -3.0408 -3.0352 -2.8302 -2.8213 -2.7848 -2.7774 -2.5714 -2.5666 -2.5229 -2.5143 -2.4235 -2.4015 -2.3660 -2.3541 -2.3430 -2.3339 -2.2900 -2.2809 -1.9327 -1.9128 -1.8973 -1.8716 -1.8372 -1.8214 -1.4600 -1.4576 -1.3280 -1.3229 -1.2449 -1.2383 -1.2336 -1.2287 -1.1772 -1.1735 -0.8890 -0.8849 -0.8339 -0.8295 -0.8222 -0.8178 -0.6922 -0.6862 -0.6419 -0.6377 -0.6168 -0.6088 -0.6010 -0.5971 -0.4733 -0.4725 -0.4159 -0.4108 -0.3850 -0.3842 -0.3808 -0.3766 -0.3016 -0.2999 -0.2200 -0.2188 -0.1252 -0.1238 -0.1188 -0.1169 -0.0390 -0.0363 0.0297 0.0326 0.0417 0.0437 0.8811 0.8826 1.5855 1.5908 1.6085 1.6133 1.9429 1.9436 6.8544 6.8596 7.4954 7.5528 7.5898 7.6344 7.7367 7.7731 7.9798 7.9946 8.3444 8.3832 8.4966 8.5412 8.8544 8.8643 9.0797 9.0879 9.4970 9.5053 9.7074 9.7196 9.9613 9.9666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6890 0.3311 ( 11884 PWs) bands (ev): -24.8894 -24.8894 -20.5957 -20.5955 -20.4590 -20.4584 -20.4086 -20.4074 -20.3654 -20.3648 -19.8747 -19.8741 -19.8093 -19.8073 -19.7739 -19.7716 -19.7433 -19.7428 -19.5715 -19.5704 -19.5261 -19.5247 -19.5174 -19.5166 -19.5055 -19.5051 -19.0795 -19.0795 -8.5812 -8.5810 -8.3298 -8.3296 -8.3068 -8.3065 -6.1332 -6.1314 -5.9569 -5.9545 -5.8082 -5.8070 -5.5817 -5.5809 -3.0336 -3.0242 -2.8922 -2.8712 -2.8195 -2.7865 -2.6752 -2.6546 -2.5688 -2.5356 -2.4917 -2.4788 -2.3767 -2.3577 -2.3003 -2.2747 -2.1854 -2.1621 -2.0348 -2.0157 -1.8842 -1.8410 -1.6374 -1.6183 -1.5094 -1.5006 -1.3537 -1.3422 -1.2245 -1.2216 -1.1759 -1.1631 -1.0643 -1.0576 -0.9683 -0.9620 -0.9168 -0.9100 -0.8682 -0.8638 -0.7445 -0.7384 -0.6750 -0.6659 -0.5958 -0.5884 -0.5562 -0.5494 -0.4776 -0.4764 -0.4231 -0.4180 -0.3971 -0.3915 -0.3694 -0.3615 -0.2747 -0.2726 -0.2342 -0.2260 -0.1424 -0.1360 -0.1074 -0.1027 -0.0314 -0.0243 0.0116 0.0240 0.0624 0.0724 1.1432 1.1588 1.4743 1.4802 1.6354 1.6441 1.8765 1.8892 6.8827 6.9087 7.2181 7.3098 7.4152 7.5124 7.7202 7.8211 8.0382 8.1071 8.2994 8.5073 8.5714 8.6630 8.8084 8.8821 9.1454 9.1821 9.2952 9.4968 9.5903 9.6882 9.9586 10.0180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6890 0.6070 ( 11896 PWs) bands (ev): -24.8894 -24.8894 -20.5993 -20.5990 -20.4520 -20.4512 -20.4236 -20.4224 -20.3527 -20.3522 -19.8634 -19.8626 -19.8233 -19.8216 -19.7706 -19.7686 -19.7433 -19.7421 -19.5717 -19.5712 -19.5285 -19.5274 -19.5162 -19.5152 -19.5059 -19.5057 -19.0792 -19.0792 -8.5812 -8.5810 -8.3297 -8.3294 -8.3069 -8.3067 -6.1681 -6.1659 -5.9486 -5.9468 -5.8007 -5.7977 -5.5658 -5.5642 -3.0242 -3.0085 -2.8923 -2.8550 -2.7713 -2.7457 -2.7288 -2.7014 -2.5435 -2.5324 -2.4881 -2.4651 -2.3632 -2.3607 -2.2966 -2.2823 -2.1516 -2.1385 -2.0471 -2.0267 -1.9623 -1.9206 -1.5596 -1.5415 -1.4745 -1.4699 -1.4100 -1.3954 -1.2219 -1.2114 -1.1640 -1.1567 -1.0551 -1.0513 -1.0163 -1.0123 -0.9456 -0.9399 -0.8825 -0.8766 -0.7250 -0.7194 -0.6724 -0.6643 -0.5935 -0.5855 -0.5310 -0.5266 -0.4558 -0.4537 -0.4315 -0.4288 -0.4071 -0.4052 -0.3270 -0.3195 -0.2843 -0.2779 -0.2561 -0.2515 -0.1534 -0.1486 -0.1082 -0.1042 -0.0509 -0.0419 0.0106 0.0180 0.0727 0.0813 1.1101 1.1342 1.4434 1.4515 1.6460 1.6501 1.9127 1.9271 6.9428 7.0037 7.1232 7.2256 7.3863 7.5095 7.7800 7.8676 8.1083 8.2014 8.2878 8.4933 8.5751 8.6345 8.7957 8.9332 9.0407 9.2024 9.2385 9.4308 9.6496 9.7255 9.9240 10.0378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6890-0.2207 ( 11899 PWs) bands (ev): -24.8894 -24.8894 -20.5925 -20.5924 -20.4589 -20.4586 -20.4003 -20.3994 -20.3776 -20.3769 -19.8834 -19.8830 -19.7961 -19.7951 -19.7758 -19.7740 -19.7463 -19.7450 -19.5713 -19.5700 -19.5234 -19.5218 -19.5181 -19.5171 -19.5061 -19.5054 -19.0799 -19.0798 -8.5812 -8.5811 -8.3299 -8.3298 -8.3067 -8.3065 -6.0902 -6.0886 -5.9675 -5.9661 -5.8259 -5.8252 -5.5932 -5.5929 -3.0298 -3.0260 -2.9103 -2.8963 -2.8399 -2.7964 -2.6716 -2.6491 -2.5925 -2.5743 -2.4889 -2.4711 -2.3624 -2.3371 -2.3014 -2.2834 -2.1817 -2.1563 -2.0210 -2.0030 -1.8372 -1.8107 -1.6834 -1.6669 -1.5124 -1.5021 -1.3369 -1.3308 -1.2556 -1.2477 -1.1535 -1.1482 -1.0838 -1.0820 -0.9530 -0.9494 -0.8687 -0.8664 -0.8485 -0.8404 -0.7384 -0.7350 -0.6714 -0.6641 -0.6211 -0.6181 -0.5860 -0.5790 -0.4950 -0.4940 -0.4099 -0.4032 -0.3930 -0.3896 -0.3715 -0.3686 -0.2784 -0.2728 -0.2154 -0.2132 -0.1293 -0.1233 -0.1075 -0.1016 -0.0334 -0.0250 0.0235 0.0335 0.0553 0.0624 1.1703 1.1803 1.5263 1.5342 1.6085 1.6180 1.8412 1.8482 6.8306 6.8538 7.2402 7.3881 7.4730 7.5733 7.6611 7.7317 7.9995 8.0279 8.3293 8.4578 8.5785 8.6573 8.8315 8.8525 9.1717 9.2163 9.3873 9.4342 9.6408 9.6651 9.9606 10.0078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6890 0.0552 ( 11902 PWs) bands (ev): -24.8894 -24.8894 -20.5895 -20.5894 -20.4548 -20.4547 -20.3964 -20.3958 -20.3892 -20.3886 -19.8916 -19.8913 -19.7828 -19.7819 -19.7753 -19.7743 -19.7520 -19.7509 -19.5717 -19.5709 -19.5198 -19.5186 -19.5175 -19.5168 -19.5074 -19.5066 -19.0802 -19.0802 -8.5812 -8.5811 -8.3300 -8.3299 -8.3065 -8.3064 -6.0294 -6.0279 -5.9688 -5.9679 -5.8773 -5.8765 -5.5988 -5.5983 -3.0221 -3.0113 -2.9174 -2.9008 -2.8753 -2.8471 -2.7004 -2.6848 -2.5929 -2.5873 -2.4618 -2.4508 -2.3424 -2.3236 -2.3099 -2.2953 -2.1814 -2.1632 -1.9533 -1.9371 -1.8271 -1.8095 -1.7599 -1.7463 -1.4949 -1.4876 -1.2898 -1.2840 -1.2496 -1.2426 -1.1783 -1.1723 -1.1448 -1.1434 -0.9005 -0.8970 -0.8465 -0.8408 -0.8309 -0.8280 -0.7161 -0.7104 -0.6790 -0.6699 -0.6503 -0.6481 -0.6089 -0.6001 -0.5017 -0.5003 -0.4084 -0.4027 -0.3858 -0.3831 -0.3804 -0.3779 -0.2845 -0.2803 -0.1997 -0.1983 -0.1178 -0.1134 -0.1107 -0.1062 -0.0245 -0.0167 0.0315 0.0380 0.0479 0.0542 1.2028 1.2077 1.5697 1.5783 1.6067 1.6171 1.7840 1.7884 6.7867 6.7977 7.3129 7.4343 7.5105 7.5677 7.6365 7.6794 7.9725 7.9912 8.3271 8.4273 8.5382 8.6131 8.8446 8.8558 9.2056 9.2176 9.4391 9.4747 9.6706 9.6869 9.9359 9.9644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3542-0.1104 ( 11898 PWs) bands (ev): -24.8896 -24.8896 -20.6533 -20.6531 -20.4284 -20.4283 -20.3788 -20.3780 -20.3509 -20.3503 -19.8784 -19.8773 -19.8086 -19.8069 -19.7778 -19.7764 -19.7393 -19.7378 -19.5695 -19.5681 -19.5360 -19.5357 -19.5200 -19.5191 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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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3542 0.1656 ( 11905 PWs) bands (ev): -24.8896 -24.8896 -20.6499 -20.6497 -20.4255 -20.4250 -20.3872 -20.3863 -20.3514 -20.3505 -19.8759 -19.8748 -19.8090 -19.8072 -19.7780 -19.7759 -19.7422 -19.7399 -19.5693 -19.5669 -19.5344 -19.5333 -19.5191 -19.5187 -19.5070 -19.5066 -19.0809 -19.0809 -8.5824 -8.5819 -8.3339 -8.3339 -8.3030 -8.3025 -6.2029 -6.2014 -5.9998 -5.9988 -5.8713 -5.8685 -5.3812 -5.3796 -3.0612 -3.0326 -2.8940 -2.8790 -2.7834 -2.7573 -2.6901 -2.6644 -2.5953 -2.5606 -2.4485 -2.4276 -2.3804 -2.3525 -2.3424 -2.3134 -2.1131 -2.0971 -2.0415 -2.0275 -1.9052 -1.8813 -1.6413 -1.6269 -1.4824 -1.4747 -1.4523 -1.4477 -1.2556 -1.2508 -1.1521 -1.1475 -1.0449 -1.0401 -1.0089 -1.0035 -0.8828 -0.8761 -0.8488 -0.8398 -0.7140 -0.7110 -0.6439 -0.6358 -0.5873 -0.5828 -0.5348 -0.5319 -0.4795 -0.4721 -0.4288 -0.4258 -0.4144 -0.4099 -0.3229 -0.3182 -0.2723 -0.2662 -0.2393 -0.2339 -0.1462 -0.1380 -0.1047 -0.0982 -0.0393 -0.0349 0.0109 0.0186 0.0608 0.0656 0.8658 0.8713 1.5015 1.5117 1.6850 1.6921 1.9800 1.9835 7.1403 7.1969 7.2266 7.3654 7.5426 7.6473 7.7651 7.8827 8.0817 8.1340 8.2885 8.4285 8.5367 8.6488 8.7238 8.8870 8.9664 9.0763 9.2356 9.2971 9.4832 9.5484 10.0269 10.0656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3542-0.6622 ( 11917 PWs) bands (ev): -24.8896 -24.8896 -20.6241 -20.6240 -20.4348 -20.4344 -20.3928 -20.3923 -20.3751 -20.3747 -19.8658 -19.8647 -19.8085 -19.8067 -19.7736 -19.7726 -19.7559 -19.7532 -19.5711 -19.5688 -19.5244 -19.5231 -19.5161 -19.5154 -19.5036 -19.5027 -19.0834 -19.0834 -8.5827 -8.5822 -8.3345 -8.3345 -8.3032 -8.3025 -6.0938 -6.0926 -5.9772 -5.9752 -5.8601 -5.8593 -5.5130 -5.5114 -3.0518 -3.0273 -2.9624 -2.9566 -2.8868 -2.8468 -2.7553 -2.7333 -2.6594 -2.6529 -2.4424 -2.4241 -2.3542 -2.3346 -2.3192 -2.3059 -2.1199 -2.0857 -1.9549 -1.9273 -1.7839 -1.7536 -1.7057 -1.6939 -1.4643 -1.4521 -1.4103 -1.4032 -1.2770 -1.2714 -1.1833 -1.1742 -1.0707 -1.0674 -0.9303 -0.9197 -0.8820 -0.8773 -0.8345 -0.8302 -0.7303 -0.7202 -0.6793 -0.6729 -0.5988 -0.5942 -0.5591 -0.5478 -0.5036 -0.4956 -0.4215 -0.4187 -0.3926 -0.3836 -0.3624 -0.3555 -0.2847 -0.2808 -0.1881 -0.1828 -0.1253 -0.1200 -0.0974 -0.0951 -0.0254 -0.0219 0.0219 0.0305 0.0485 0.0597 1.1915 1.1962 1.4433 1.4526 1.6913 1.6971 1.8529 1.8594 6.9821 6.9988 7.2730 7.4070 7.5649 7.5896 7.6518 7.7461 7.9435 8.0369 8.2932 8.4490 8.5378 8.6016 8.6809 8.7830 9.1302 9.1922 9.2977 9.3974 9.5240 9.5770 10.0105 10.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3542-0.3863 ( 11914 PWs) bands (ev): -24.8896 -24.8896 -20.6288 -20.6287 -20.4296 -20.4291 -20.3978 -20.3972 -20.3689 -20.3682 -19.8668 -19.8655 -19.8091 -19.8081 -19.7743 -19.7731 -19.7539 -19.7507 -19.5707 -19.5682 -19.5259 -19.5245 -19.5164 -19.5158 -19.5045 -19.5038 -19.0830 -19.0830 -8.5827 -8.5822 -8.3344 -8.3344 -8.3031 -8.3025 -6.1183 -6.1166 -5.9646 -5.9635 -5.8766 -5.8740 -5.4869 -5.4853 -3.0595 -3.0332 -2.9463 -2.9410 -2.8595 -2.8322 -2.7469 -2.7255 -2.6572 -2.6473 -2.4410 -2.4201 -2.3606 -2.3373 -2.3242 -2.3079 -2.1123 -2.0803 -1.9714 -1.9429 -1.8140 -1.7985 -1.6707 -1.6552 -1.4677 -1.4561 -1.4197 -1.4111 -1.3084 -1.3051 -1.1458 -1.1391 -1.0678 -1.0643 -0.9291 -0.9263 -0.8885 -0.8760 -0.8475 -0.8447 -0.7288 -0.7239 -0.6634 -0.6567 -0.6089 -0.6061 -0.5466 -0.5399 -0.4998 -0.4940 -0.4169 -0.4156 -0.4018 -0.3973 -0.3533 -0.3495 -0.2803 -0.2758 -0.1935 -0.1883 -0.1281 -0.1224 -0.1009 -0.0947 -0.0286 -0.0229 0.0236 0.0311 0.0500 0.0538 1.1119 1.1176 1.5047 1.5088 1.6562 1.6606 1.8869 1.8904 7.0066 7.0233 7.2597 7.4073 7.5321 7.6495 7.6662 7.7650 7.9772 8.0253 8.2927 8.4170 8.5642 8.6222 8.7099 8.7713 9.1103 9.1621 9.3019 9.3620 9.5166 9.5730 10.0155 10.0406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0934 0.0000 ( 11887 PWs) bands (ev): -24.8897 -24.8897 -20.6891 -20.6890 -20.4053 -20.4052 -20.3749 -20.3746 -20.3232 -20.3227 -19.8981 -19.8972 -19.7936 -19.7917 -19.7822 -19.7807 -19.7330 -19.7318 -19.5595 -19.5571 -19.5515 -19.5506 -19.5230 -19.5222 -19.5149 -19.5137 -19.0799 -19.0798 -8.5830 -8.5825 -8.3363 -8.3362 -8.3007 -8.3000 -6.3124 -6.3113 -5.9901 -5.9891 -5.9078 -5.9063 -5.2390 -5.2377 -2.9995 -2.9456 -2.8900 -2.8277 -2.7435 -2.6778 -2.6621 -2.6057 -2.5714 -2.5274 -2.4704 -2.4543 -2.4290 -2.4079 -2.3277 -2.3144 -2.1623 -2.1412 -1.9875 -1.9830 -1.9496 -1.9378 -1.7721 -1.7623 -1.5208 -1.5077 -1.3837 -1.3678 -1.2560 -1.2493 -1.1334 -1.1311 -1.0296 -1.0248 -0.9732 -0.9653 -0.8975 -0.8946 -0.8236 -0.8147 -0.7122 -0.7050 -0.6570 -0.6542 -0.5395 -0.5384 -0.5093 -0.5029 -0.4745 -0.4698 -0.4464 -0.4418 -0.4161 -0.4125 -0.3265 -0.3218 -0.2528 -0.2420 -0.2102 -0.2037 -0.1581 -0.1531 -0.1210 -0.1124 -0.0207 -0.0160 -0.0095 -0.0043 0.0640 0.0647 0.4235 0.4281 1.5852 1.5880 1.7090 1.7126 2.0570 2.0588 7.2544 7.3893 7.5073 7.6020 7.6776 7.7322 7.9072 7.9707 8.1035 8.1993 8.2663 8.4473 8.5301 8.5823 8.6665 8.7560 8.9839 9.0260 9.1353 9.2219 9.3451 9.3867 10.0267 10.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0934 0.2759 ( 11909 PWs) bands (ev): -24.8897 -24.8897 -20.6709 -20.6707 -20.4121 -20.4119 -20.3884 -20.3881 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8.6376 8.7306 8.8046 8.9053 8.9594 9.1510 9.1883 9.4352 9.5545 10.0463 10.0647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0934-0.5519 ( 11938 PWs) bands (ev): -24.8897 -24.8897 -20.6480 -20.6479 -20.4449 -20.4447 -20.3686 -20.3684 -20.3569 -20.3565 -19.8392 -19.8381 -19.8368 -19.8355 -19.7767 -19.7753 -19.7526 -19.7496 -19.5708 -19.5678 -19.5318 -19.5303 -19.5175 -19.5167 -19.5009 -19.5003 -19.0843 -19.0842 -8.5834 -8.5829 -8.3370 -8.3369 -8.3007 -8.3000 -6.1023 -6.1011 -6.0969 -6.0943 -5.8166 -5.8160 -5.4117 -5.4108 -3.0837 -3.0492 -2.9988 -2.9882 -2.8395 -2.7791 -2.7506 -2.7236 -2.6478 -2.6360 -2.4285 -2.4010 -2.3778 -2.3502 -2.3302 -2.3088 -2.0991 -2.0602 -1.9582 -1.9399 -1.8766 -1.8500 -1.5557 -1.5505 -1.4737 -1.4647 -1.3964 -1.3930 -1.3836 -1.3778 -1.2569 -1.2535 -1.0573 -1.0520 -0.9425 -0.9323 -0.8526 -0.8496 -0.8289 -0.8179 -0.7339 -0.7273 -0.6386 -0.6362 -0.5946 -0.5831 -0.5244 -0.5152 -0.4935 -0.4874 -0.4406 -0.4317 -0.3937 -0.3832 -0.3078 -0.3035 -0.2907 -0.2893 -0.1850 -0.1745 -0.1640 -0.1608 -0.0954 -0.0904 -0.0226 -0.0185 -0.0099 -0.0052 0.0695 0.0734 1.1243 1.1273 1.3052 1.3087 1.7954 1.7965 1.9204 1.9210 7.1239 7.1860 7.3333 7.4707 7.5584 7.5836 7.6700 7.8709 8.0149 8.1375 8.2125 8.4017 8.5008 8.5484 8.6838 8.8122 8.8981 9.0362 9.2465 9.2923 9.4908 9.6064 10.0301 10.0456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3348 0.2207 ( 11904 PWs) bands (ev): -24.8894 -24.8894 -20.6115 -20.6113 -20.4446 -20.4444 -20.3898 -20.3896 -20.3765 -20.3763 -19.8863 -19.8861 -19.7984 -19.7980 -19.7780 -19.7777 -19.7381 -19.7374 -19.5726 -19.5721 -19.5248 -19.5244 -19.5203 -19.5200 -19.5066 -19.5061 -19.0788 -19.0788 -8.5811 -8.5809 -8.3296 -8.3296 -8.3066 -8.3064 -6.1391 -6.1384 -5.9721 -5.9717 -5.8736 -5.8716 -5.4964 -5.4950 -3.0571 -3.0426 -2.8754 -2.8470 -2.7400 -2.6992 -2.6547 -2.6393 -2.5503 -2.5377 -2.5061 -2.4869 -2.3722 -2.3498 -2.3163 -2.3008 -2.1835 -2.1786 -2.0610 -2.0573 -1.8317 -1.8221 -1.7024 -1.6961 -1.5191 -1.5167 -1.3356 -1.3299 -1.2419 -1.2310 -1.1689 -1.1666 -1.0732 -1.0697 -0.9454 -0.9433 -0.9002 -0.8931 -0.8528 -0.8433 -0.7602 -0.7547 -0.6645 -0.6617 -0.5869 -0.5808 -0.5678 -0.5650 -0.4555 -0.4505 -0.4379 -0.4346 -0.3960 -0.3924 -0.3537 -0.3507 -0.2934 -0.2888 -0.2379 -0.2330 -0.1346 -0.1328 -0.1059 -0.1052 -0.0365 -0.0344 0.0268 0.0302 0.0558 0.0570 1.0216 1.0255 1.5452 1.5546 1.6051 1.6104 1.9166 1.9186 6.8995 6.9117 7.2707 7.3172 7.5293 7.5992 7.7077 7.7838 8.0401 8.0756 8.3802 8.4176 8.5486 8.6357 8.8151 8.9199 9.0893 9.1530 9.3948 9.4356 9.6315 9.6668 9.9964 10.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3348 0.4967 ( 11892 PWs) bands (ev): -24.8894 -24.8894 -20.5935 -20.5932 -20.4601 -20.4595 -20.4123 -20.4111 -20.3634 -20.3629 -19.8733 -19.8728 -19.8103 -19.8085 -19.7727 -19.7704 -19.7445 -19.7442 -19.5714 -19.5702 -19.5263 -19.5248 -19.5167 -19.5160 -19.5056 -19.5052 -19.0796 -19.0796 -8.5813 -8.5810 -8.3298 -8.3296 -8.3068 -8.3066 -6.1328 -6.1307 -5.9542 -5.9519 -5.7964 -5.7949 -5.5964 -5.5957 -3.0236 -3.0155 -2.9045 -2.8757 -2.8319 -2.8077 -2.6694 -2.6527 -2.5702 -2.5390 -2.4918 -2.4791 -2.3748 -2.3550 -2.2963 -2.2695 -2.1915 -2.1626 -2.0230 -2.0091 -1.8947 -1.8522 -1.6138 -1.5953 -1.5144 -1.5051 -1.3580 -1.3466 -1.2311 -1.2247 -1.1739 -1.1624 -1.0636 -1.0558 -0.9788 -0.9708 -0.9197 -0.9123 -0.8595 -0.8556 -0.7420 -0.7359 -0.6714 -0.6629 -0.5972 -0.5901 -0.5607 -0.5542 -0.4849 -0.4833 -0.4189 -0.4146 -0.3942 -0.3887 -0.3694 -0.3613 -0.2682 -0.2656 -0.2360 -0.2282 -0.1437 -0.1381 -0.1073 -0.1032 -0.0328 -0.0244 0.0094 0.0221 0.0646 0.0745 1.1607 1.1804 1.4626 1.4690 1.6371 1.6475 1.8714 1.8859 6.8764 6.9080 7.2042 7.3233 7.3948 7.5190 7.7170 7.8200 8.0366 8.1098 8.2907 8.5169 8.5865 8.6637 8.7994 8.8729 9.1406 9.1942 9.2863 9.4908 9.6043 9.6921 9.9486 10.0200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3348-0.3311 ( 11895 PWs) bands (ev): -24.8894 -24.8894 -20.6032 -20.6030 -20.4528 -20.4523 -20.3998 -20.3987 -20.3706 -20.3698 -19.8797 -19.8794 -19.8042 -19.8027 -19.7771 -19.7753 -19.7407 -19.7395 -19.5716 -19.5707 -19.5256 -19.5245 -19.5194 -19.5183 -19.5058 -19.5055 -19.0792 -19.0792 -8.5812 -8.5810 -8.3297 -8.3296 -8.3067 -8.3065 -6.1339 -6.1327 -5.9692 -5.9678 -5.8385 -5.8359 -5.5396 -5.5382 -3.0492 -3.0360 -2.8969 -2.8669 -2.7512 -2.7048 -2.6873 -2.6604 -2.5653 -2.5444 -2.5077 -2.4831 -2.3707 -2.3481 -2.3087 -2.2932 -2.1666 -2.1508 -2.0743 -2.0628 -1.8458 -1.8189 -1.6632 -1.6444 -1.5200 -1.5134 -1.3617 -1.3547 -1.2239 -1.2169 -1.1591 -1.1569 -1.0599 -1.0568 -0.9738 -0.9713 -0.9000 -0.8984 -0.8569 -0.8482 -0.7595 -0.7572 -0.6651 -0.6602 -0.5904 -0.5849 -0.5709 -0.5676 -0.4731 -0.4691 -0.4233 -0.4201 -0.3916 -0.3907 -0.3557 -0.3499 -0.2841 -0.2805 -0.2344 -0.2321 -0.1395 -0.1344 -0.1047 -0.1003 -0.0368 -0.0330 0.0205 0.0294 0.0572 0.0637 1.0823 1.0920 1.5238 1.5338 1.6071 1.6141 1.8982 1.9037 6.8933 6.9208 7.2020 7.3033 7.4899 7.6085 7.6957 7.7766 8.0344 8.0682 8.3597 8.4431 8.6099 8.6473 8.8068 8.8936 9.1058 9.1948 9.3452 9.4302 9.6135 9.6740 9.9819 10.0301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3348-0.0552 ( 11895 PWs) bands (ev): -24.8894 -24.8894 -20.6194 -20.6192 -20.4309 -20.4305 -20.3998 -20.3986 -20.3698 -20.3690 -19.8934 -19.8933 -19.7947 -19.7935 -19.7771 -19.7753 -19.7374 -19.7367 -19.5742 -19.5741 -19.5256 -19.5243 -19.5198 -19.5190 -19.5083 -19.5076 -19.0784 -19.0784 -8.5810 -8.5808 -8.3296 -8.3295 -8.3065 -8.3062 -6.1476 -6.1461 -5.9648 -5.9625 -5.9131 -5.9112 -5.4579 -5.4566 -3.0537 -3.0397 -2.8293 -2.8130 -2.7832 -2.7549 -2.6208 -2.6019 -2.5492 -2.5397 -2.4749 -2.4478 -2.3745 -2.3575 -2.3135 -2.2911 -2.2254 -2.2214 -2.0074 -2.0023 -1.9172 -1.8836 -1.7094 -1.6845 -1.4960 -1.4924 -1.3347 -1.3239 -1.2681 -1.2591 -1.1914 -1.1859 -1.0948 -1.0878 -0.9399 -0.9326 -0.8664 -0.8611 -0.8438 -0.8410 -0.7437 -0.7377 -0.6649 -0.6560 -0.5965 -0.5868 -0.5597 -0.5556 -0.4670 -0.4649 -0.4321 -0.4261 -0.3976 -0.3942 -0.3516 -0.3492 -0.2936 -0.2861 -0.2431 -0.2356 -0.1343 -0.1273 -0.1167 -0.1097 -0.0450 -0.0386 0.0231 0.0342 0.0536 0.0614 0.9598 0.9668 1.5407 1.5589 1.6142 1.6276 1.9321 1.9371 6.8834 6.9069 7.3396 7.4327 7.4860 7.5373 7.7536 7.8729 8.0327 8.0904 8.2969 8.4395 8.5238 8.5922 8.8499 8.8945 9.0773 9.1137 9.4044 9.4774 9.6618 9.6978 9.9657 10.0042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5956 0.3311 ( 11884 PWs) bands (ev): -24.8894 -24.8894 -20.5958 -20.5956 -20.4581 -20.4574 -20.4103 -20.4091 -20.3646 -20.3639 -19.8746 -19.8743 -19.8088 -19.8071 -19.7742 -19.7717 -19.7439 -19.7426 -19.5713 -19.5701 -19.5263 -19.5247 -19.5175 -19.5164 -19.5057 -19.5053 -19.0795 -19.0795 -8.5812 -8.5810 -8.3298 -8.3296 -8.3068 -8.3066 -6.1322 -6.1302 -5.9602 -5.9581 -5.8058 -5.8033 -5.5825 -5.5814 -3.0290 -3.0210 -2.9092 -2.8834 -2.8096 -2.7723 -2.6701 -2.6509 -2.5715 -2.5451 -2.4998 -2.4827 -2.3705 -2.3490 -2.2965 -2.2767 -2.1821 -2.1535 -2.0502 -2.0330 -1.8780 -1.8398 -1.6117 -1.5906 -1.5193 -1.5100 -1.3718 -1.3626 -1.2404 -1.2312 -1.1521 -1.1462 -1.0549 -1.0504 -0.9949 -0.9909 -0.9111 -0.9067 -0.8509 -0.8434 -0.7469 -0.7409 -0.6659 -0.6566 -0.5954 -0.5910 -0.5757 -0.5710 -0.4851 -0.4831 -0.4122 -0.4090 -0.3937 -0.3915 -0.3597 -0.3527 -0.2737 -0.2678 -0.2323 -0.2299 -0.1436 -0.1362 -0.1071 -0.1009 -0.0388 -0.0313 0.0137 0.0252 0.0632 0.0717 1.1389 1.1567 1.4851 1.4938 1.6235 1.6319 1.8799 1.8913 6.8787 6.9173 7.1800 7.3164 7.4291 7.5688 7.6997 7.8079 8.0360 8.0731 8.3226 8.4861 8.6232 8.6596 8.8001 8.8695 9.1233 9.2146 9.3034 9.4243 9.6327 9.6881 9.9585 10.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5956 0.6070 ( 11896 PWs) bands (ev): -24.8894 -24.8894 -20.5993 -20.5990 -20.4526 -20.4520 -20.4226 -20.4215 -20.3529 -20.3525 -19.8634 -19.8625 -19.8236 -19.8218 -19.7704 -19.7685 -19.7432 -19.7422 -19.5718 -19.5714 -19.5284 -19.5275 -19.5161 -19.5153 -19.5059 -19.5056 -19.0792 -19.0792 -8.5812 -8.5810 -8.3297 -8.3294 -8.3069 -8.3067 -6.1684 -6.1663 -5.9471 -5.9454 -5.8015 -5.7996 -5.5654 -5.5640 -3.0257 -3.0114 -2.8797 -2.8456 -2.7885 -2.7567 -2.7284 -2.6970 -2.5415 -2.5282 -2.4855 -2.4576 -2.3767 -2.3630 -2.2938 -2.2718 -2.1668 -2.1473 -2.0293 -2.0146 -1.9686 -1.9261 -1.5694 -1.5550 -1.4776 -1.4659 -1.3954 -1.3817 -1.2226 -1.2133 -1.1662 -1.1517 -1.0727 -1.0671 -0.9943 -0.9897 -0.9438 -0.9401 -0.8938 -0.8893 -0.7235 -0.7211 -0.6710 -0.6631 -0.5955 -0.5882 -0.5230 -0.5176 -0.4475 -0.4450 -0.4331 -0.4305 -0.4179 -0.4145 -0.3341 -0.3226 -0.2904 -0.2843 -0.2506 -0.2436 -0.1530 -0.1477 -0.1095 -0.1054 -0.0483 -0.0393 0.0101 0.0177 0.0731 0.0819 1.1121 1.1353 1.4397 1.4467 1.6496 1.6542 1.9114 1.9262 6.9414 6.9968 7.1392 7.2420 7.3663 7.4916 7.7878 7.8659 8.1089 8.2345 8.2818 8.4948 8.5396 8.6204 8.8244 8.9410 9.0417 9.1938 9.2336 9.4347 9.6542 9.7270 9.9220 10.0324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5956-0.2207 ( 11899 PWs) bands (ev): -24.8894 -24.8894 -20.5925 -20.5924 -20.4593 -20.4589 -20.3991 -20.3981 -20.3785 -20.3779 -19.8835 -19.8830 -19.7966 -19.7949 -19.7756 -19.7740 -19.7459 -19.7451 -19.5714 -19.5702 -19.5232 -19.5218 -19.5180 -19.5173 -19.5060 -19.5053 -19.0799 -19.0798 -8.5812 -8.5811 -8.3299 -8.3298 -8.3067 -8.3065 -6.0910 -6.0897 -5.9655 -5.9636 -5.8277 -5.8266 -5.5930 -5.5924 -3.0340 -3.0252 -2.9086 -2.8859 -2.8385 -2.8082 -2.6629 -2.6588 -2.5926 -2.5718 -2.4869 -2.4700 -2.3613 -2.3381 -2.3082 -2.2852 -2.1804 -2.1573 -2.0164 -1.9925 -1.8388 -1.8069 -1.6997 -1.6798 -1.5079 -1.4998 -1.3303 -1.3241 -1.2349 -1.2288 -1.1859 -1.1752 -1.0782 -1.0709 -0.9408 -0.9398 -0.8813 -0.8766 -0.8458 -0.8411 -0.7395 -0.7303 -0.6920 -0.6832 -0.6011 -0.5960 -0.5831 -0.5761 -0.4954 -0.4939 -0.4129 -0.4060 -0.3943 -0.3911 -0.3744 -0.3718 -0.2777 -0.2739 -0.2180 -0.2132 -0.1288 -0.1256 -0.1053 -0.1029 -0.0279 -0.0217 0.0229 0.0336 0.0521 0.0631 1.1727 1.1812 1.5169 1.5236 1.6183 1.6290 1.8385 1.8472 6.8334 6.8505 7.2599 7.3650 7.4911 7.5413 7.6477 7.7616 8.0013 8.0374 8.3087 8.4911 8.5443 8.6668 8.8233 8.8580 9.1804 9.2022 9.3678 9.5265 9.5772 9.6694 9.9637 9.9973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5956 0.0552 ( 11902 PWs) bands (ev): -24.8894 -24.8894 -20.5895 -20.5894 -20.4549 -20.4547 -20.3961 -20.3955 -20.3895 -20.3891 -19.8916 -19.8913 -19.7829 -19.7816 -19.7753 -19.7744 -19.7519 -19.7510 -19.5717 -19.5709 -19.5197 -19.5186 -19.5175 -19.5170 -19.5074 -19.5066 -19.0802 -19.0802 -8.5812 -8.5811 -8.3300 -8.3299 -8.3065 -8.3064 -6.0296 -6.0283 -5.9683 -5.9670 -5.8779 -5.8765 -5.5988 -5.5982 -3.0229 -3.0107 -2.9211 -2.8934 -2.8758 -2.8505 -2.6986 -2.6863 -2.5932 -2.5871 -2.4619 -2.4505 -2.3415 -2.3215 -2.3139 -2.2950 -2.1813 -2.1630 -1.9536 -1.9348 -1.8270 -1.8066 -1.7644 -1.7481 -1.4945 -1.4872 -1.2910 -1.2885 -1.2353 -1.2301 -1.1963 -1.1881 -1.1404 -1.1345 -0.8966 -0.8942 -0.8543 -0.8511 -0.8240 -0.8214 -0.7108 -0.7063 -0.6924 -0.6899 -0.6371 -0.6333 -0.6111 -0.6024 -0.5020 -0.5005 -0.4082 -0.4025 -0.3872 -0.3848 -0.3796 -0.3771 -0.2844 -0.2804 -0.2001 -0.1983 -0.1173 -0.1158 -0.1087 -0.1066 -0.0235 -0.0166 0.0318 0.0383 0.0463 0.0547 1.2030 1.2078 1.5658 1.5774 1.6073 1.6217 1.7831 1.7885 6.7871 6.7974 7.3160 7.4253 7.5194 7.5752 7.6125 7.6930 7.9725 7.9919 8.3230 8.4344 8.5314 8.6165 8.8420 8.8575 9.2067 9.2158 9.4333 9.4878 9.6640 9.6877 9.9374 9.9622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8564 0.4415 ( 11892 PWs) bands (ev): -24.8896 -24.8896 -20.6362 -20.6361 -20.4531 -20.4530 -20.3761 -20.3756 -20.3535 -20.3531 -19.8525 -19.8519 -19.8288 -19.8276 -19.7754 -19.7743 -19.7453 -19.7441 -19.5687 -19.5669 -19.5362 -19.5350 -19.5178 -19.5174 -19.5020 -19.5018 -19.0816 -19.0816 -8.5824 -8.5821 -8.3340 -8.3338 -8.3031 -8.3027 -6.1497 -6.1483 -6.0714 -6.0707 -5.7877 -5.7866 -5.4416 -5.4412 -3.0470 -3.0233 -2.9757 -2.9671 -2.8138 -2.7824 -2.6730 -2.6411 -2.5602 -2.5297 -2.4598 -2.4417 -2.3769 -2.3532 -2.3304 -2.3111 -2.1237 -2.0905 -2.0253 -2.0084 -1.9532 -1.9226 -1.5220 -1.5202 -1.4813 -1.4624 -1.4149 -1.4106 -1.3178 -1.3150 -1.2025 -1.1971 -1.1092 -1.1035 -0.9777 -0.9715 -0.8785 -0.8731 -0.8482 -0.8421 -0.6921 -0.6860 -0.6340 -0.6295 -0.6054 -0.5948 -0.5195 -0.5152 -0.4838 -0.4797 -0.4356 -0.4322 -0.4109 -0.4070 -0.3254 -0.3204 -0.2710 -0.2675 -0.2331 -0.2243 -0.1599 -0.1547 -0.1012 -0.0985 -0.0431 -0.0346 0.0017 0.0057 0.0766 0.0829 1.1761 1.1778 1.2173 1.2338 1.7732 1.7757 1.9422 1.9520 7.1175 7.1634 7.2863 7.3522 7.4154 7.4919 7.7571 7.8341 8.0788 8.1973 8.3125 8.4630 8.5574 8.5984 8.8068 8.8759 8.9675 9.0898 9.1592 9.3188 9.5320 9.5550 9.9928 10.0550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8564 0.7174 ( 11888 PWs) bands (ev): -24.8896 -24.8896 -20.6332 -20.6331 -20.4507 -20.4504 -20.3787 -20.3779 -20.3585 -20.3580 -19.8554 -19.8548 -19.8244 -19.8229 -19.7751 -19.7736 -19.7479 -19.7461 -19.5693 -19.5670 -19.5339 -19.5324 -19.5173 -19.5169 -19.5022 -19.5018 -19.0821 -19.0820 -8.5825 -8.5821 -8.3341 -8.3340 -8.3031 -8.3026 -6.1335 -6.1321 -6.0611 -6.0601 -5.7954 -5.7943 -5.4587 -5.4583 -3.0494 -3.0199 -2.9785 -2.9689 -2.8346 -2.7962 -2.6882 -2.6515 -2.5973 -2.5651 -2.4484 -2.4314 -2.3783 -2.3491 -2.3285 -2.3066 -2.1293 -2.0938 -2.0083 -1.9975 -1.9109 -1.8781 -1.5521 -1.5492 -1.4841 -1.4680 -1.4036 -1.4002 -1.3253 -1.3229 -1.2003 -1.1953 -1.0809 -1.0742 -0.9781 -0.9694 -0.8778 -0.8722 -0.8431 -0.8364 -0.7035 -0.6953 -0.6387 -0.6354 -0.6069 -0.5933 -0.5272 -0.5220 -0.4967 -0.4924 -0.4324 -0.4280 -0.4054 -0.4008 -0.3339 -0.3310 -0.2694 -0.2665 -0.2209 -0.2122 -0.1555 -0.1490 -0.1004 -0.0969 -0.0329 -0.0248 -0.0019 0.0048 0.0725 0.0792 1.2007 1.2029 1.2390 1.2539 1.7642 1.7673 1.9221 1.9320 7.0832 7.1162 7.2842 7.3594 7.4457 7.5219 7.7314 7.8216 8.0417 8.1622 8.2927 8.4561 8.5838 8.6161 8.7714 8.8432 9.0031 9.0793 9.2017 9.3539 9.5313 9.5600 9.9974 10.0503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8564-0.1104 ( 11944 PWs) bands (ev): -24.8896 -24.8896 -20.6115 -20.6115 -20.4275 -20.4271 -20.3994 -20.3986 -20.3944 -20.3939 -19.8695 -19.8691 -19.7957 -19.7935 -19.7716 -19.7706 -19.7665 -19.7640 -19.5725 -19.5712 -19.5166 -19.5154 -19.5134 -19.5132 -19.5049 -19.5040 -19.0847 -19.0847 -8.5828 -8.5825 -8.3348 -8.3348 -8.3030 -8.3027 -5.9939 -5.9928 -5.9714 -5.9693 -5.8761 -5.8747 -5.5977 -5.5968 -3.0303 -3.0082 -2.9903 -2.9825 -2.9088 -2.8966 -2.8325 -2.8189 -2.6806 -2.6779 -2.4445 -2.4366 -2.3267 -2.3157 -2.3020 -2.2944 -2.1035 -2.0845 -1.9118 -1.8999 -1.7585 -1.7418 -1.7153 -1.7078 -1.4770 -1.4692 -1.3359 -1.3334 -1.2591 -1.2565 -1.2098 -1.2043 -1.0905 -1.0891 -0.9096 -0.9027 -0.8573 -0.8512 -0.8477 -0.8367 -0.7276 -0.7200 -0.6798 -0.6714 -0.6401 -0.6350 -0.5918 -0.5854 -0.4789 -0.4724 -0.4104 -0.4067 -0.4015 -0.3985 -0.3599 -0.3552 -0.2806 -0.2772 -0.1690 -0.1677 -0.1095 -0.1058 -0.1010 -0.0970 -0.0284 -0.0245 0.0318 0.0398 0.0471 0.0545 1.3910 1.3958 1.4469 1.4513 1.6756 1.6858 1.7234 1.7341 6.8998 6.9064 7.3308 7.4156 7.5512 7.5981 7.6363 7.6914 7.8923 7.9503 8.3041 8.3735 8.5326 8.5633 8.6758 8.7255 9.2243 9.2589 9.3812 9.4313 9.5640 9.5855 9.9871 10.0005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8564 0.1656 ( 11935 PWs) bands (ev): -24.8896 -24.8896 -20.6153 -20.6152 -20.4331 -20.4326 -20.3954 -20.3944 -20.3874 -20.3868 -19.8676 -19.8669 -19.8013 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9.5511 9.5798 9.9935 10.0124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1868-0.0000 ( 11889 PWs) bands (ev): -24.8897 -24.8897 -20.6637 -20.6636 -20.4471 -20.4470 -20.3586 -20.3580 -20.3387 -20.3380 -19.8617 -19.8599 -19.8207 -19.8183 -19.7816 -19.7805 -19.7407 -19.7398 -19.5650 -19.5639 -19.5444 -19.5437 -19.5208 -19.5202 -19.5023 -19.5018 -19.0821 -19.0820 -8.5830 -8.5827 -8.3364 -8.3364 -8.3005 -8.3001 -6.2099 -6.2083 -6.0851 -6.0836 -5.8104 -5.8091 -5.3313 -5.3300 -3.0677 -3.0462 -2.9715 -2.9542 -2.7905 -2.7701 -2.6238 -2.6011 -2.5360 -2.5126 -2.4579 -2.4525 -2.3770 -2.3622 -2.3488 -2.3269 -2.1139 -2.0915 -2.0375 -2.0316 -1.9780 -1.9579 -1.5624 -1.5599 -1.4644 -1.4585 -1.3902 -1.3754 -1.3416 -1.3311 -1.1978 -1.1949 -1.1620 -1.1550 -0.9663 -0.9614 -0.8659 -0.8591 -0.8028 -0.7925 -0.7022 -0.6978 -0.6686 -0.6534 -0.5494 -0.5436 -0.5098 -0.5079 -0.4654 -0.4618 -0.4272 -0.4252 -0.4152 -0.4100 -0.3403 -0.3365 -0.2526 -0.2498 -0.2187 -0.2145 -0.1780 -0.1743 -0.0983 -0.0953 -0.0455 -0.0438 -0.0047 -0.0029 0.0827 0.0834 0.8856 0.8873 1.3449 1.3475 1.7995 1.8028 2.0035 2.0057 7.2099 7.3560 7.3938 7.4753 7.5710 7.6697 7.7276 7.8098 8.0614 8.0814 8.3477 8.4151 8.5249 8.5661 8.7749 8.8153 8.9927 9.0244 9.1768 9.2178 9.3918 9.4064 10.0529 10.0595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1868 0.2759 ( 11930 PWs) bands (ev): -24.8897 -24.8897 -20.6477 -20.6475 -20.4322 -20.4318 -20.3865 -20.3860 -20.3537 -20.3530 -19.8498 -19.8476 -19.8265 -19.8251 -19.7747 -19.7730 -19.7558 -19.7520 -19.5715 -19.5685 -19.5281 -19.5269 -19.5157 -19.5152 -19.5031 -19.5028 -19.0846 -19.0846 -8.5835 -8.5829 -8.3371 -8.3371 -8.3007 -8.2999 -6.1381 -6.1358 -6.0170 -6.0162 -5.8530 -5.8507 -5.4189 -5.4176 -3.0791 -3.0377 -2.9920 -2.9838 -2.8411 -2.7974 -2.7609 -2.7589 -2.6804 -2.6788 -2.4300 -2.4039 -2.3628 -2.3402 -2.3271 -2.3144 -2.0814 -2.0463 -1.9270 -1.9061 -1.8688 -1.8504 -1.5781 -1.5645 -1.4673 -1.4599 -1.4265 -1.4165 -1.4003 -1.3918 -1.2017 -1.2009 -1.0346 -1.0315 -0.9205 -0.9185 -0.8693 -0.8659 -0.8540 -0.8408 -0.7381 -0.7352 -0.6376 -0.6263 -0.6084 -0.6056 -0.5360 -0.5293 -0.4767 -0.4699 -0.4292 -0.4245 -0.4077 -0.3997 -0.3020 -0.2986 -0.2857 -0.2820 -0.1821 -0.1761 -0.1556 -0.1442 -0.0989 -0.0906 -0.0258 -0.0223 0.0031 0.0102 0.0599 0.0630 1.0480 1.0509 1.4459 1.4489 1.7323 1.7352 1.9201 1.9229 7.0853 7.1443 7.3648 7.4686 7.5215 7.6415 7.6986 7.8560 8.0140 8.1621 8.2001 8.3427 8.4879 8.5537 8.6606 8.7551 8.9443 9.0494 9.2659 9.2727 9.5211 9.6344 10.0272 10.0435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1868-0.5519 ( 11958 PWs) bands (ev): -24.8897 -24.8897 -20.6282 -20.6281 -20.4186 -20.4183 -20.4005 -20.4004 -20.3834 -20.3830 -19.8477 -19.8471 -19.8196 -19.8178 -19.7701 -19.7693 -19.7670 -19.7645 -19.5755 -19.5742 -19.5141 -19.5136 -19.5122 -19.5116 -19.5025 -19.5018 -19.0873 -19.0872 -8.5837 -8.5834 -8.3377 -8.3377 -8.3005 -8.3001 -6.0063 -6.0053 -5.9713 -5.9695 -5.8956 -5.8945 -5.5437 -5.5425 -3.0615 -3.0385 -3.0246 -3.0141 -2.9258 -2.8986 -2.8366 -2.8173 -2.7555 -2.7400 -2.4379 -2.4278 -2.3208 -2.3201 -2.3076 -2.2996 -2.0697 -2.0503 -1.9009 -1.8909 -1.7025 -1.6870 -1.6538 -1.6490 -1.4360 -1.4313 -1.3983 -1.3958 -1.3230 -1.3206 -1.2675 -1.2650 -1.0507 -1.0491 -0.9121 -0.9078 -0.8562 -0.8528 -0.8406 -0.8396 -0.7209 -0.7147 -0.6657 -0.6639 -0.6243 -0.6196 -0.6070 -0.6007 -0.4436 -0.4380 -0.4294 -0.4245 -0.4020 -0.3991 -0.3015 -0.2993 -0.2952 -0.2868 -0.1438 -0.1421 -0.1184 -0.1104 -0.0966 -0.0924 -0.0597 -0.0513 0.0356 0.0370 0.0497 0.0522 1.3462 1.3492 1.4613 1.4640 1.7147 1.7154 1.7438 1.7455 6.9674 6.9775 7.3821 7.4493 7.5393 7.6208 7.6601 7.7637 7.8906 8.0637 8.2835 8.3411 8.4231 8.4348 8.5709 8.6515 9.1227 9.1698 9.3527 9.3619 9.6365 9.6885 9.9859 9.9942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0740 0.1104 ( 11898 PWs) bands (ev): -24.8896 -24.8896 -20.6533 -20.6532 -20.4268 -20.4264 -20.3829 -20.3821 -20.3486 -20.3477 -19.8783 -19.8772 -19.8083 -19.8062 -19.7786 -19.7764 -19.7401 -19.7381 -19.5692 -19.5672 -19.5361 -19.5351 -19.5196 -19.5190 -19.5075 -19.5070 -19.0805 -19.0805 -8.5823 -8.5819 -8.3339 -8.3338 -8.3030 -8.3025 -6.2153 -6.2138 -6.0121 -6.0109 -5.8645 -5.8619 -5.3650 -5.3634 -3.0585 -3.0307 -2.8862 -2.8668 -2.7717 -2.7484 -2.6795 -2.6608 -2.5612 -2.5311 -2.4563 -2.4362 -2.3790 -2.3539 -2.3453 -2.3156 -2.1164 -2.1075 -2.0458 -2.0363 -1.9372 -1.9150 -1.6354 -1.6211 -1.4827 -1.4731 -1.4505 -1.4373 -1.2446 -1.2408 -1.1638 -1.1583 -1.0433 -1.0358 -1.0259 -1.0175 -0.8884 -0.8833 -0.8390 -0.8303 -0.7149 -0.7109 -0.6384 -0.6295 -0.5795 -0.5760 -0.5344 -0.5322 -0.4720 -0.4664 -0.4341 -0.4313 -0.4149 -0.4111 -0.3097 -0.3047 -0.2746 -0.2681 -0.2510 -0.2486 -0.1498 -0.1422 -0.1059 -0.0999 -0.0451 -0.0406 0.0097 0.0166 0.0652 0.0704 0.8297 0.8354 1.4850 1.4970 1.7008 1.7081 1.9926 1.9965 7.1585 7.2191 7.2511 7.3759 7.5209 7.6175 7.8058 7.9121 8.0985 8.1569 8.2997 8.4320 8.5196 8.6359 8.7253 8.8951 8.9556 9.0838 9.2140 9.2899 9.4812 9.5406 10.0229 10.0675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0740 0.3863 ( 11914 PWs) bands (ev): -24.8896 -24.8896 -20.6288 -20.6286 -20.4307 -20.4304 -20.3952 -20.3949 -20.3701 -20.3696 -19.8669 -19.8656 -19.8093 -19.8080 -19.7741 -19.7734 -19.7535 -19.7506 -19.5708 -19.5684 -19.5258 -19.5246 -19.5168 -19.5161 -19.5042 -19.5033 -19.0830 -19.0830 -8.5827 -8.5822 -8.3344 -8.3344 -8.3032 -8.3025 -6.1191 -6.1177 -5.9606 -5.9591 -5.8795 -5.8783 -5.4866 -5.4849 -3.0569 -3.0332 -2.9455 -2.9419 -2.8709 -2.8297 -2.7454 -2.7191 -2.6554 -2.6471 -2.4418 -2.4210 -2.3593 -2.3391 -2.3245 -2.3106 -2.1203 -2.0864 -1.9650 -1.9339 -1.7890 -1.7699 -1.7055 -1.6947 -1.4653 -1.4553 -1.4212 -1.4141 -1.2823 -1.2782 -1.1603 -1.1510 -1.0739 -1.0697 -0.9234 -0.9149 -0.8970 -0.8919 -0.8386 -0.8358 -0.7246 -0.7151 -0.6769 -0.6721 -0.5973 -0.5930 -0.5490 -0.5399 -0.5019 -0.4943 -0.4222 -0.4207 -0.3956 -0.3873 -0.3613 -0.3548 -0.2852 -0.2813 -0.1934 -0.1873 -0.1249 -0.1222 -0.0978 -0.0960 -0.0274 -0.0236 0.0279 0.0351 0.0430 0.0548 1.1161 1.1210 1.4903 1.4988 1.6674 1.6735 1.8833 1.8877 7.0079 7.0266 7.2573 7.4006 7.5662 7.6162 7.6695 7.7547 7.9641 8.0441 8.2959 8.4443 8.5443 8.6065 8.6944 8.7934 9.1133 9.1752 9.2840 9.3695 9.5158 9.5748 10.0190 10.0339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0740-0.4415 ( 11917 PWs) bands (ev): -24.8896 -24.8896 -20.6242 -20.6240 -20.4335 -20.4330 -20.3966 -20.3958 -20.3730 -20.3722 -19.8657 -19.8647 -19.8082 -19.8067 -19.7738 -19.7721 -19.7566 -19.7533 -19.5710 -19.5686 -19.5245 -19.5230 -19.5154 -19.5150 -19.5041 -19.5034 -19.0834 -19.0834 -8.5827 -8.5823 -8.3345 -8.3344 -8.3031 -8.3026 -6.0922 -6.0903 -5.9822 -5.9808 -5.8571 -5.8545 -5.5135 -5.5122 -3.0553 -3.0274 -2.9638 -2.9553 -2.8708 -2.8511 -2.7574 -2.7406 -2.6615 -2.6534 -2.4414 -2.4234 -2.3562 -2.3326 -2.3180 -2.3025 -2.1104 -2.0791 -1.9605 -1.9374 -1.8172 -1.7981 -1.6536 -1.6396 -1.4713 -1.4603 -1.3948 -1.3885 -1.3259 -1.3211 -1.1581 -1.1531 -1.0611 -1.0596 -0.9354 -0.9317 -0.8691 -0.8613 -0.8478 -0.8447 -0.7363 -0.7323 -0.6554 -0.6468 -0.6210 -0.6186 -0.5533 -0.5456 -0.5007 -0.4957 -0.4131 -0.4102 -0.4018 -0.4000 -0.3529 -0.3494 -0.2777 -0.2730 -0.1876 -0.1835 -0.1284 -0.1210 -0.1018 -0.0949 -0.0267 -0.0206 0.0172 0.0279 0.0536 0.0589 1.1827 1.1894 1.4625 1.4671 1.6768 1.6804 1.8596 1.8644 6.9805 6.9945 7.2773 7.4254 7.4984 7.6232 7.6710 7.7577 7.9570 8.0161 8.2896 8.4059 8.5710 8.6219 8.7013 8.7537 9.1261 9.1757 9.3193 9.3846 9.5295 9.5736 10.0064 10.0351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0740-0.1656 ( 11905 PWs) bands (ev): -24.8896 -24.8896 -20.6498 -20.6497 -20.4276 -20.4275 -20.3821 -20.3814 -20.3540 -20.3535 -19.8761 -19.8749 -19.8094 -19.8079 -19.7772 -19.7760 -19.7413 -19.7396 -19.5697 -19.5678 -19.5344 -19.5338 -19.5197 -19.5188 -19.5064 -19.5054 -19.0809 -19.0809 -8.5825 -8.5819 -8.3339 -8.3339 -8.3031 -8.3024 -6.2040 -6.2028 -5.9950 -5.9929 -5.8753 -5.8739 -5.3807 -5.3789 -3.0523 -3.0341 -2.8971 -2.8830 -2.8133 -2.7561 -2.6798 -2.6339 -2.5835 -2.5623 -2.4521 -2.4365 -2.3778 -2.3620 -2.3330 -2.3234 -2.1644 -2.1316 -2.0047 -1.9782 -1.8745 -1.8394 -1.7101 -1.6952 -1.5034 -1.4930 -1.3839 -1.3761 -1.2704 -1.2621 -1.1533 -1.1461 -1.0683 -1.0624 -0.9710 -0.9601 -0.9177 -0.9106 -0.8418 -0.8326 -0.6969 -0.6942 -0.6594 -0.6486 -0.5793 -0.5720 -0.5244 -0.5168 -0.4772 -0.4716 -0.4337 -0.4307 -0.4100 -0.4028 -0.3631 -0.3597 -0.2855 -0.2822 -0.2212 -0.2113 -0.1413 -0.1329 -0.1080 -0.1018 -0.0335 -0.0304 0.0144 0.0237 0.0574 0.0658 0.8721 0.8769 1.4845 1.4971 1.7012 1.7085 1.9750 1.9794 7.1450 7.1864 7.2601 7.3703 7.5304 7.5987 7.7904 7.8573 8.0561 8.2086 8.2813 8.4266 8.5116 8.6142 8.7562 8.9121 8.9870 9.0768 9.1909 9.2928 9.5087 9.5542 10.0324 10.0532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2608 0.1104 ( 11912 PWs) bands (ev): -24.8896 -24.8896 -20.6752 -20.6751 -20.3920 -20.3917 -20.3845 -20.3844 -20.3456 -20.3453 -19.9053 -19.9049 -19.7878 -19.7874 -19.7803 -19.7798 -19.7317 -19.7308 -19.5724 -19.5716 -19.5332 -19.5321 -19.5228 -19.5223 -19.5169 -19.5159 -19.0787 -19.0787 -8.5821 -8.5818 -8.3336 -8.3336 -8.3028 -8.3023 -6.2745 -6.2738 -5.9617 -5.9611 -5.9515 -5.9501 -5.2763 -5.2753 -3.0192 -3.0006 -2.7891 -2.7795 -2.7327 -2.7039 -2.6104 -2.5973 -2.5647 -2.5599 -2.4530 -2.4368 -2.3981 -2.3755 -2.3214 -2.3165 -2.2284 -2.2175 -1.9927 -1.9822 -1.9169 -1.8961 -1.8163 -1.8074 -1.4729 -1.4705 -1.3907 -1.3853 -1.2360 -1.2315 -1.1887 -1.1870 -1.0802 -1.0764 -0.9357 -0.9299 -0.8653 -0.8569 -0.8243 -0.8180 -0.7100 -0.7019 -0.6349 -0.6228 -0.5849 -0.5761 -0.5307 -0.5252 -0.4649 -0.4598 -0.4392 -0.4354 -0.4055 -0.4013 -0.3236 -0.3174 -0.2923 -0.2871 -0.2495 -0.2445 -0.1368 -0.1341 -0.1255 -0.1231 -0.0467 -0.0450 0.0340 0.0388 0.0454 0.0463 0.5406 0.5444 1.6193 1.6240 1.6431 1.6479 2.0359 2.0366 7.1610 7.1761 7.4534 7.5477 7.6636 7.7905 7.8392 7.9394 8.0720 8.1419 8.3736 8.4003 8.4587 8.5489 8.7068 8.7922 8.9897 9.0244 9.3159 9.3402 9.4870 9.5383 10.0510 10.0550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2608 0.3863 ( 11895 PWs) bands (ev): -24.8896 -24.8896 -20.6469 -20.6467 -20.4382 -20.4381 -20.3772 -20.3763 -20.3524 -20.3518 -19.8702 -19.8688 -19.8150 -19.8130 -19.7771 -19.7756 -19.7415 -19.7401 -19.5691 -19.5676 -19.5362 -19.5356 -19.5193 -19.5184 -19.5048 -19.5040 -19.0810 -19.0809 -8.5824 -8.5819 -8.3339 -8.3338 -8.3031 -8.3025 -6.1959 -6.1947 -6.0272 -6.0252 -5.8392 -5.8377 -5.3923 -5.3906 -3.0516 -3.0352 -2.9205 -2.9019 -2.8131 -2.7629 -2.6707 -2.6280 -2.5542 -2.5287 -2.4616 -2.4439 -2.3759 -2.3622 -2.3311 -2.3229 -2.1588 -2.1233 -2.0150 -1.9953 -1.9209 -1.8880 -1.6505 -1.6409 -1.4929 -1.4793 -1.3632 -1.3555 -1.2998 -1.2967 -1.1598 -1.1528 -1.1007 -1.0954 -0.9734 -0.9634 -0.9095 -0.9015 -0.8418 -0.8321 -0.6981 -0.6947 -0.6489 -0.6365 -0.5783 -0.5708 -0.5225 -0.5151 -0.4747 -0.4705 -0.4324 -0.4290 -0.4178 -0.4101 -0.3531 -0.3471 -0.2823 -0.2799 -0.2265 -0.2151 -0.1514 -0.1429 -0.1062 -0.1002 -0.0389 -0.0333 0.0065 0.0144 0.0689 0.0760 0.9280 0.9335 1.4141 1.4274 1.7363 1.7418 1.9719 1.9781 7.1499 7.1957 7.2850 7.3620 7.4677 7.5343 7.8022 7.8632 8.0753 8.2304 8.2936 8.4382 8.5191 8.5932 8.7963 8.8933 8.9861 9.0893 9.1525 9.2929 9.5190 9.5494 10.0139 10.0560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2608-0.4415 ( 11894 PWs) bands (ev): -24.8896 -24.8896 -20.6413 -20.6412 -20.4453 -20.4450 -20.3792 -20.3785 -20.3513 -20.3505 -19.8621 -19.8608 -19.8211 -19.8191 -19.7766 -19.7747 -19.7442 -19.7423 -19.5687 -19.5666 -19.5364 -19.5350 -19.5181 -19.5178 -19.5036 -19.5035 -19.0813 -19.0813 -8.5823 -8.5820 -8.3340 -8.3338 -8.3030 -8.3027 -6.1742 -6.1724 -6.0494 -6.0484 -5.8117 -5.8095 -5.4177 -5.4165 -3.0587 -3.0308 -2.9461 -2.9300 -2.7963 -2.7768 -2.6770 -2.6537 -2.5606 -2.5294 -2.4584 -2.4371 -2.3780 -2.3510 -2.3381 -2.3118 -2.1016 -2.0757 -2.0507 -2.0241 -1.9572 -1.9318 -1.5399 -1.5283 -1.4724 -1.4616 -1.4457 -1.4407 -1.3055 -1.2986 -1.1902 -1.1862 -1.0765 -1.0706 -0.9901 -0.9856 -0.8951 -0.8902 -0.8363 -0.8260 -0.7058 -0.6999 -0.6331 -0.6220 -0.5959 -0.5934 -0.5303 -0.5280 -0.4766 -0.4719 -0.4319 -0.4292 -0.4133 -0.4116 -0.3144 -0.3094 -0.2687 -0.2620 -0.2418 -0.2373 -0.1578 -0.1515 -0.1022 -0.0982 -0.0452 -0.0384 0.0038 0.0084 0.0737 0.0794 1.0125 1.0198 1.3604 1.3715 1.7474 1.7507 1.9613 1.9685 7.1276 7.1813 7.2643 7.3705 7.4274 7.5328 7.7812 7.8664 8.0812 8.1756 8.3084 8.4403 8.5490 8.6362 8.7669 8.8962 8.9541 9.0824 9.1827 9.3047 9.5140 9.5504 10.0021 10.0617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2608-0.1656 ( 11904 PWs) bands (ev): -24.8896 -24.8896 -20.6712 -20.6711 -20.3975 -20.3970 -20.3858 -20.3853 -20.3460 -20.3455 -19.9004 -19.8998 -19.7916 -19.7907 -19.7802 -19.7791 -19.7333 -19.7320 -19.5716 -19.5705 -19.5341 -19.5332 -19.5223 -19.5217 -19.5147 -19.5137 -19.0791 -19.0790 -8.5822 -8.5818 -8.3336 -8.3336 -8.3028 -8.3023 -6.2645 -6.2637 -5.9686 -5.9675 -5.9381 -5.9359 -5.2918 -5.2906 -3.0301 -3.0077 -2.8101 -2.7901 -2.7411 -2.7015 -2.6297 -2.6234 -2.5679 -2.5537 -2.4556 -2.4396 -2.3879 -2.3686 -2.3280 -2.3158 -2.2062 -2.1971 -2.0050 -1.9978 -1.9140 -1.8910 -1.7825 -1.7711 -1.4822 -1.4793 -1.4112 -1.4031 -1.2118 -1.2058 -1.1837 -1.1802 -1.0733 -1.0663 -0.9603 -0.9537 -0.8722 -0.8624 -0.8323 -0.8241 -0.7101 -0.7010 -0.6418 -0.6289 -0.5863 -0.5775 -0.5252 -0.5204 -0.4638 -0.4563 -0.4477 -0.4413 -0.4066 -0.4019 -0.3197 -0.3125 -0.2893 -0.2830 -0.2522 -0.2472 -0.1386 -0.1333 -0.1213 -0.1161 -0.0456 -0.0436 0.0284 0.0358 0.0473 0.0516 0.5938 0.5979 1.6035 1.6139 1.6437 1.6537 2.0289 2.0299 7.1649 7.1846 7.3981 7.4994 7.6467 7.7660 7.8195 7.9372 8.0851 8.1559 8.3512 8.4057 8.4682 8.5668 8.7075 8.8237 8.9822 9.0425 9.2890 9.3282 9.4696 9.5357 10.0478 10.0613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5216 0.2207 ( 11904 PWs) bands (ev): -24.8894 -24.8894 -20.6115 -20.6113 -20.4446 -20.4444 -20.3898 -20.3896 -20.3765 -20.3763 -19.8863 -19.8861 -19.7984 -19.7980 -19.7780 -19.7777 -19.7381 -19.7373 -19.5726 -19.5721 -19.5248 -19.5245 -19.5203 -19.5200 -19.5066 -19.5061 -19.0788 -19.0788 -8.5811 -8.5809 -8.3296 -8.3296 -8.3066 -8.3064 -6.1391 -6.1384 -5.9721 -5.9717 -5.8736 -5.8716 -5.4964 -5.4950 -3.0571 -3.0426 -2.8754 -2.8471 -2.7400 -2.6992 -2.6547 -2.6393 -2.5503 -2.5377 -2.5061 -2.4869 -2.3722 -2.3499 -2.3163 -2.3008 -2.1835 -2.1786 -2.0610 -2.0573 -1.8317 -1.8221 -1.7024 -1.6961 -1.5191 -1.5167 -1.3356 -1.3299 -1.2420 -1.2310 -1.1689 -1.1666 -1.0732 -1.0697 -0.9454 -0.9433 -0.9002 -0.8931 -0.8528 -0.8433 -0.7602 -0.7548 -0.6645 -0.6617 -0.5869 -0.5808 -0.5678 -0.5650 -0.4555 -0.4505 -0.4380 -0.4346 -0.3960 -0.3924 -0.3537 -0.3507 -0.2934 -0.2888 -0.2379 -0.2330 -0.1346 -0.1328 -0.1059 -0.1052 -0.0365 -0.0344 0.0268 0.0302 0.0558 0.0570 1.0216 1.0255 1.5452 1.5546 1.6051 1.6104 1.9166 1.9186 6.8995 6.9117 7.2707 7.3172 7.5293 7.5992 7.7077 7.7838 8.0401 8.0756 8.3802 8.4177 8.5486 8.6357 8.8151 8.9199 9.0893 9.1529 9.3948 9.4355 9.6315 9.6668 9.9964 10.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5216 0.4967 ( 11892 PWs) bands (ev): -24.8894 -24.8894 -20.5935 -20.5932 -20.4601 -20.4595 -20.4123 -20.4111 -20.3634 -20.3629 -19.8733 -19.8728 -19.8104 -19.8085 -19.7727 -19.7704 -19.7445 -19.7442 -19.5714 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k = 0.0000-0.5216-0.3311 ( 11895 PWs) bands (ev): -24.8894 -24.8894 -20.6031 -20.6030 -20.4528 -20.4523 -20.3997 -20.3987 -20.3705 -20.3698 -19.8797 -19.8794 -19.8042 -19.8028 -19.7771 -19.7753 -19.7406 -19.7395 -19.5716 -19.5707 -19.5256 -19.5245 -19.5194 -19.5183 -19.5058 -19.5055 -19.0792 -19.0792 -8.5812 -8.5810 -8.3297 -8.3296 -8.3067 -8.3065 -6.1339 -6.1327 -5.9692 -5.9678 -5.8385 -5.8359 -5.5396 -5.5382 -3.0492 -3.0360 -2.8969 -2.8669 -2.7512 -2.7048 -2.6873 -2.6604 -2.5653 -2.5444 -2.5077 -2.4831 -2.3706 -2.3481 -2.3087 -2.2932 -2.1666 -2.1508 -2.0742 -2.0628 -1.8458 -1.8189 -1.6632 -1.6444 -1.5200 -1.5134 -1.3617 -1.3547 -1.2239 -1.2169 -1.1591 -1.1569 -1.0599 -1.0568 -0.9738 -0.9713 -0.9000 -0.8984 -0.8569 -0.8482 -0.7595 -0.7573 -0.6651 -0.6602 -0.5904 -0.5849 -0.5709 -0.5676 -0.4731 -0.4691 -0.4233 -0.4201 -0.3916 -0.3907 -0.3557 -0.3499 -0.2841 -0.2805 -0.2344 -0.2321 -0.1395 -0.1344 -0.1047 -0.1003 -0.0368 -0.0330 0.0205 0.0294 0.0572 0.0637 1.0823 1.0920 1.5238 1.5339 1.6071 1.6141 1.8982 1.9037 6.8933 6.9208 7.2020 7.3033 7.4899 7.6085 7.6957 7.7766 8.0344 8.0682 8.3597 8.4431 8.6099 8.6473 8.8068 8.8936 9.1058 9.1948 9.3452 9.4302 9.6135 9.6740 9.9819 10.0301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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8.4608 8.5391 8.5794 8.8074 8.8873 8.9782 9.1032 9.1402 9.3062 9.5260 9.5535 10.0031 10.0540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-0.0145 0.0076 0.0173 0.0488 0.0499 0.7007 0.7041 1.5807 1.5842 1.6755 1.6815 2.0105 2.0125 7.1780 7.3163 7.3772 7.4873 7.6680 7.6974 7.7605 7.9428 8.0939 8.1662 8.2328 8.3303 8.5245 8.6721 8.7170 8.7688 8.8941 8.9457 9.1688 9.1859 9.4329 9.5549 10.0458 10.0649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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1.6083 1.6224 1.9327 1.9376 6.8841 6.9079 7.3236 7.4070 7.5009 7.5891 7.7461 7.8576 8.0366 8.0677 8.3110 8.4351 8.5192 8.6216 8.8136 8.9061 9.0616 9.1301 9.3977 9.5287 9.6123 9.7029 9.9637 10.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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1.0575 1.0613 1.4284 1.4317 1.7483 1.7546 1.9116 1.9146 7.1114 7.1451 7.3064 7.4848 7.5551 7.6066 7.7403 7.8649 7.9522 8.1345 8.2691 8.3697 8.4322 8.5157 8.6640 8.7977 8.9595 9.0624 9.2425 9.2788 9.5239 9.6335 10.0274 10.0426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000-0.0740-0.1656 ( 11905 PWs) bands (ev): -24.8896 -24.8896 -20.6499 -20.6497 -20.4255 -20.4250 -20.3872 -20.3863 -20.3514 -20.3505 -19.8760 -19.8748 -19.8090 -19.8072 -19.7780 -19.7759 -19.7423 -19.7399 -19.5693 -19.5669 -19.5344 -19.5333 -19.5191 -19.5187 -19.5070 -19.5066 -19.0809 -19.0809 -8.5824 -8.5819 -8.3339 -8.3339 -8.3030 -8.3025 -6.2029 -6.2014 -5.9998 -5.9988 -5.8713 -5.8685 -5.3812 -5.3796 -3.0611 -3.0326 -2.8940 -2.8790 -2.7834 -2.7573 -2.6902 -2.6644 -2.5953 -2.5606 -2.4485 -2.4276 -2.3804 -2.3525 -2.3424 -2.3134 -2.1131 -2.0971 -2.0415 -2.0275 -1.9052 -1.8813 -1.6413 -1.6269 -1.4824 -1.4747 -1.4523 -1.4477 -1.2556 -1.2507 -1.1521 -1.1475 -1.0449 -1.0402 -1.0089 -1.0035 -0.8828 -0.8761 -0.8488 -0.8398 -0.7140 -0.7110 -0.6439 -0.6358 -0.5873 -0.5828 -0.5348 -0.5319 -0.4795 -0.4721 -0.4288 -0.4258 -0.4144 -0.4099 -0.3229 -0.3182 -0.2723 -0.2662 -0.2393 -0.2339 -0.1462 -0.1380 -0.1047 -0.0982 -0.0393 -0.0348 0.0109 0.0186 0.0608 0.0656 0.8658 0.8713 1.5015 1.5117 1.6850 1.6921 1.9800 1.9835 7.1403 7.1969 7.2266 7.3654 7.5426 7.6473 7.7651 7.8827 8.0817 8.1340 8.2885 8.4285 8.5367 8.6488 8.7238 8.8870 8.9664 9.0763 9.2356 9.2971 9.4832 9.5484 10.0269 10.0656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.7183 ev ! total energy = -772.70643471 Ry Harris-Foulkes estimate = -772.70643466 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -410.21783981 Ry hartree contribution = 272.13353162 Ry xc contribution = -185.37140407 Ry ewald contribution = -449.25072246 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 78 iterations Writing output data file KSb4F13.save init_run : 46.58s CPU 24.94s WALL ( 1 calls) electrons : 9937.76s CPU 7171.21s WALL ( 1 calls) Called by init_run: wfcinit : 44.97s CPU 23.88s WALL ( 1 calls) potinit : 0.16s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 8359.62s CPU 6344.34s WALL ( 78 calls) sum_band : 1541.45s CPU 806.00s WALL ( 78 calls) v_of_rho : 2.56s CPU 1.34s WALL ( 79 calls) v_h : 0.20s CPU 0.11s WALL ( 79 calls) v_xc : 2.36s CPU 1.23s WALL ( 79 calls) newd : 30.66s CPU 17.65s WALL ( 79 calls) mix_rho : 1.85s CPU 0.95s WALL ( 78 calls) Called by c_bands: init_us_2 : 16.42s CPU 8.75s WALL ( 14287 calls) cegterg : 8168.42s CPU 6244.81s WALL ( 7098 calls) Called by sum_band: sum_band:bec : 182.86s CPU 92.49s WALL ( 7098 calls) addusdens : 13.12s CPU 8.83s WALL ( 78 calls) Called by *egterg: h_psi : 5199.84s CPU 3665.41s WALL ( 27259 calls) s_psi : 451.59s CPU 336.67s WALL ( 27259 calls) g_psi : 6.26s CPU 4.81s WALL ( 20070 calls) cdiaghg : 1639.18s CPU 1517.23s WALL ( 27168 calls) cegterg:over : 306.18s CPU 306.25s WALL ( 20070 calls) cegterg:upda : 239.36s CPU 190.30s WALL ( 20070 calls) cegterg:last : 63.09s CPU 62.32s WALL ( 7189 calls) cdiaghg:chol : 63.79s CPU 59.92s WALL ( 27168 calls) cdiaghg:inve : 50.22s CPU 46.89s WALL ( 27168 calls) cdiaghg:para : 108.74s CPU 103.66s WALL ( 54336 calls) Called by h_psi: h_psi:vloc : 4349.75s CPU 3053.52s WALL ( 27259 calls) h_psi:vnl : 838.86s CPU 604.54s WALL ( 27259 calls) add_vuspsi : 425.31s CPU 301.20s WALL ( 27259 calls) General routines calbec : 636.37s CPU 417.22s WALL ( 34357 calls) fft : 7.59s CPU 4.05s WALL ( 2433 calls) ffts : 0.68s CPU 0.38s WALL ( 628 calls) fftw : 5154.75s CPU 3438.44s WALL (14819836 calls) interpolate : 2.41s CPU 1.25s WALL ( 628 calls) Parallel routines fft_scatter : 4168.02s CPU 2858.38s WALL (14822897 calls) PWSCF : 2h47m CPU 2h 1m WALL This run was terminated on: 6:49:38 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=