Program PWSCF v.7.3 starts on 7Sep2025 at 21: 3: 0 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 16 processor cores Number of MPI processes: 16 Threads/MPI process: 1 MPI processes distributed on 4 nodes 149415 MiB available memory on the printing compute node when the environment starts Reading input from lsmo_config1.in 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) = 4 file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized file La.paw.z_11.atompaw.wentzcovitch.v1.2.upf: wavefunction(s) 6S 0P 5D 0D 4F 0F renormalized R & G space division: proc/nbgrp/npool/nimage = 16 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 352 352 93 25668 25668 3459 Max 353 353 94 25675 25675 3462 Sum 5647 5647 1495 410791 410791 55369 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 21.3482 a.u. unit-cell volume = 10075.4005 (a.u.)^3 number of atoms/cell = 120 number of atomic types = 4 number of electrons = 1049.00 number of Kohn-Sham states= 630 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 180.0000 Ry scf convergence threshold = 1.0E-08 mixing beta = 0.2500 number of iterations used = 8 plain mixing energy convergence thresh.= 1.0E-05 force convergence thresh. = 1.0E-04 press convergence thresh. = 5.0E-01 Exchange-correlation= SLA PW PBE PBE ( 1 4 3 4 0 0 0) nstep = 50 Hubbard projectors: ortho-atomic Hubbard parameters of DFT+U (Dudarev formulation) in eV: U(Mn-3d) = 4.0000 Internal variables: lda_plus_u = T, lda_plus_u_kind = 0 celldm(1)= 21.348211 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.195769 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.836282 ) PseudoPot. # 1 for Mn read from file: /net/pr2/projects/plgrid/plggkowalskigroup/Sandra_work/LSMO/pseudo/mn_pbe_v1.5.uspp.F.UPF MD5 check sum: 82ef2b46521d7a7d9e736dc3972e4928 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated by new atomic code, or converted to UPF format Using radial grid of 859 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.950 0.950 0.950 0.950 0.950 PseudoPot. # 2 for O read from file: /net/pr2/projects/plgrid/plggkowalskigroup/Sandra_work/LSMO/pseudo/O.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: 0234752ac141de4415c5fc33072bef88 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Shape of augmentation charge: BESSEL Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for La read from file: /net/pr2/projects/plgrid/plggkowalskigroup/Sandra_work/LSMO/pseudo/La.paw.z_11.atompaw.wentzcovitch.v1.2.upf MD5 check sum: 754494e15ae71f30e5b5f678af019e01 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using ATOMPAW code Shape of augmentation charge: BESSEL Using radial grid of 1101 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 l(8) = 3 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Sr read from file: /net/pr2/projects/plgrid/plggkowalskigroup/Sandra_work/LSMO/pseudo/Sr_pbe_v1.uspp.F.UPF MD5 check sum: 6b418c05fbe9db5448babca5e47b7a5b Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Mn 15.00 54.93805 Mn( 1.00) O 6.00 15.99940 O ( 1.00) La 11.00 138.90550 La( 1.00) Sr 10.00 87.62000 Sr( 1.00) Starting magnetic structure atomic species magnetization Mn 0.000 O 0.200 La 0.000 Sr 0.000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Mn tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Mn tau( 2) = ( -0.2500000 0.4330127 0.0000000 ) 3 Mn tau( 3) = ( 0.5000000 0.0000000 0.0000000 ) 4 Mn tau( 4) = ( 0.2500000 0.4330127 0.0000000 ) 5 O tau( 5) = ( -0.1068746 0.7624557 0.0996489 ) 6 O tau( 6) = ( -0.1068687 0.3922415 0.0996489 ) 7 O tau( 7) = ( 0.3931312 0.3922415 0.0996489 ) 8 O tau( 8) = ( 0.3931254 0.7624557 0.0996489 ) 9 O tau( 9) = ( -0.3568687 0.8252541 0.0996489 ) 10 O tau( 10) = ( 0.1431255 0.3294430 0.0996489 ) 11 O tau( 11) = ( 0.2137433 0.5773536 0.0996489 ) 12 O tau( 12) = ( -0.2862567 0.5773536 0.0996489 ) 13 O tau( 13) = ( 0.6431254 0.3294430 0.0996489 ) 14 O tau( 14) = ( -0.0362567 0.1443409 0.0996489 ) 15 O tau( 15) = ( 0.4637433 0.1443409 0.0996489 ) 16 O tau( 16) = ( 0.1431313 0.8252541 0.0996489 ) 17 Sr tau( 17) = ( 0.5000000 0.5773503 0.0996494 ) 18 Sr tau( 18) = ( 0.2500000 0.1443376 0.0996494 ) 19 La tau( 19) = ( 0.7500000 0.1443376 0.0996494 ) 20 La tau( 20) = ( -0.0000000 0.5773503 0.0996494 ) 21 Mn tau( 21) = ( 0.5000000 0.2886751 0.1992930 ) 22 Mn tau( 22) = ( 0.2500000 0.7216878 0.1992930 ) 23 Mn tau( 23) = ( -0.2500000 0.7216878 0.1992930 ) 24 Mn tau( 24) = ( -0.0000000 0.2886751 0.1992930 ) 25 O tau( 25) = ( -0.1431250 0.2479077 0.2989401 ) 26 O tau( 26) = ( 0.2862569 0.8660215 0.2989401 ) 27 O tau( 27) = ( 0.3568750 0.2479077 0.2989401 ) 28 O tau( 28) = ( 0.3568682 0.6181216 0.2989401 ) 29 O tau( 29) = ( -0.1431318 0.6181216 0.2989401 ) 30 O tau( 30) = ( -0.3931250 0.6809204 0.2989401 ) 31 O tau( 31) = ( 0.1068750 0.6809204 0.2989401 ) 32 O tau( 32) = ( 0.5362569 0.4330088 0.2989401 ) 33 O tau( 33) = ( 0.1068682 0.1851089 0.2989401 ) 34 O tau( 34) = ( 0.0362569 0.4330088 0.2989401 ) 35 O tau( 35) = ( -0.2137431 0.8660215 0.2989401 ) 36 O tau( 36) = ( 0.6068682 0.1851089 0.2989401 ) 37 Sr tau( 37) = ( 0.2500000 0.4330127 0.2989433 ) 38 La tau( 38) = ( 0.5000000 0.0000000 0.2989433 ) 39 La tau( 39) = ( 0.0000000 0.0000000 0.2989433 ) 40 La tau( 40) = ( -0.2500000 0.4330127 0.2989433 ) 41 Mn tau( 41) = ( 0.2500000 0.1443376 0.3985898 ) 42 Mn tau( 42) = ( 0.7500000 0.1443376 0.3985898 ) 43 Mn tau( 43) = ( 0.5000000 0.5773503 0.3985898 ) 44 Mn tau( 44) = ( -0.0000000 0.5773503 0.3985898 ) 45 La tau( 45) = ( -0.0000000 0.2886751 0.4982364 ) 46 Sr tau( 46) = ( 0.2500000 0.7216878 0.4982364 ) 47 La tau( 47) = ( -0.2500000 0.7216878 0.4982364 ) 48 La tau( 48) = ( 0.5000000 0.2886751 0.4982364 ) 49 O tau( 49) = ( 0.1431322 0.5365787 0.4982391 ) 50 O tau( 50) = ( 0.6431322 0.5365787 0.4982391 ) 51 O tau( 51) = ( 0.3931323 0.1035659 0.4982391 ) 52 O tau( 52) = ( -0.1068754 0.4737799 0.4982391 ) 53 O tau( 53) = ( 0.3931246 0.4737799 0.4982391 ) 54 O tau( 54) = ( 0.8931322 0.1035659 0.4982391 ) 55 O tau( 55) = ( -0.0362568 0.7216922 0.4982391 ) 56 O tau( 56) = ( 0.1431246 0.0407672 0.4982391 ) 57 O tau( 57) = ( 0.6431246 0.0407672 0.4982391 ) 58 O tau( 58) = ( 0.4637432 0.7216922 0.4982391 ) 59 O tau( 59) = ( 0.7137431 0.2886796 0.4982391 ) 60 O tau( 60) = ( 0.2137432 0.2886796 0.4982391 ) 61 Mn tau( 61) = ( -0.2500000 0.4330127 0.5978844 ) 62 Mn tau( 62) = ( 0.2500000 0.4330127 0.5978844 ) 63 Mn tau( 63) = ( 0.0000000 0.0000000 0.5978844 ) 64 Mn tau( 64) = ( 0.5000000 0.0000000 0.5978844 ) 65 O tau( 65) = ( 0.3568754 0.8252582 0.6975298 ) 66 O tau( 66) = ( -0.1431246 0.8252582 0.6975298 ) 67 O tau( 67) = ( 0.1068678 0.7624595 0.6975298 ) 68 O tau( 68) = ( 0.2862569 0.5773458 0.6975298 ) 69 O tau( 69) = ( -0.2137432 0.5773458 0.6975298 ) 70 O tau( 70) = ( -0.3931323 0.7624595 0.6975298 ) 71 O tau( 71) = ( 0.6068754 0.3922455 0.6975298 ) 72 O tau( 72) = ( 0.1068754 0.3922455 0.6975298 ) 73 O tau( 73) = ( 0.5362569 0.1443331 0.6975298 ) 74 O tau( 74) = ( -0.1431323 0.3294468 0.6975298 ) 75 O tau( 75) = ( 0.3568678 0.3294468 0.6975298 ) 76 O tau( 76) = ( 0.0362568 0.1443331 0.6975298 ) 77 La tau( 77) = ( 0.2500000 0.1443376 0.6975325 ) 78 La tau( 78) = ( 0.7500000 0.1443376 0.6975325 ) 79 Sr tau( 79) = ( 0.5000000 0.5773503 0.6975325 ) 80 La tau( 80) = ( -0.0000000 0.5773503 0.6975325 ) 81 Mn tau( 81) = ( 0.5000000 0.2886751 0.7971791 ) 82 Mn tau( 82) = ( -0.2500000 0.7216878 0.7971791 ) 83 Mn tau( 83) = ( -0.0000000 0.2886751 0.7971791 ) 84 Mn tau( 84) = ( 0.2500000 0.7216878 0.7971791 ) 85 La tau( 85) = ( 0.5000000 0.0000000 0.8968256 ) 86 La tau( 86) = ( -0.2500000 0.4330127 0.8968256 ) 87 Sr tau( 87) = ( 0.2500000 0.4330127 0.8968256 ) 88 La tau( 88) = ( 0.0000000 0.0000000 0.8968256 ) 89 O tau( 89) = ( 0.2137431 0.0000039 0.8968287 ) 90 O tau( 90) = ( -0.1068682 0.6809165 0.8968287 ) 91 O tau( 91) = ( 0.3931318 0.6809165 0.8968287 ) 92 O tau( 92) = ( 0.7137432 0.0000039 0.8968287 ) 93 O tau( 93) = ( 0.6431318 0.2479038 0.8968287 ) 94 O tau( 94) = ( 0.6431250 0.6181177 0.8968287 ) 95 O tau( 95) = ( 0.1431318 0.2479038 0.8968287 ) 96 O tau( 96) = ( 0.8931250 0.1851050 0.8968287 ) 97 O tau( 97) = ( 0.3931250 0.1851050 0.8968287 ) 98 O tau( 98) = ( 0.1431250 0.6181177 0.8968287 ) 99 O tau( 99) = ( 0.4637432 0.4330166 0.8968287 ) 100 O tau( 100) = ( -0.0362569 0.4330166 0.8968287 ) 101 Mn tau( 101) = ( -0.0000000 0.5773503 0.9964758 ) 102 Mn tau( 102) = ( 0.5000000 0.5773503 0.9964758 ) 103 Mn tau( 103) = ( 0.2500000 0.1443376 0.9964758 ) 104 Mn tau( 104) = ( 0.7500000 0.1443376 0.9964758 ) 105 La tau( 105) = ( -0.0000000 0.2886751 1.0961196 ) 106 La tau( 106) = ( 0.5000000 0.2886751 1.0961196 ) 107 Sr tau( 107) = ( 0.2500000 0.7216878 1.0961196 ) 108 La tau( 108) = ( -0.2500000 0.7216878 1.0961196 ) 109 O tau( 109) = ( 0.1068746 0.1035697 1.0961200 ) 110 O tau( 110) = ( 0.6068746 0.1035697 1.0961200 ) 111 O tau( 111) = ( 0.6068688 0.4737839 1.0961200 ) 112 O tau( 112) = ( -0.1431254 0.5365824 1.0961200 ) 113 O tau( 113) = ( 0.5362567 0.7216845 1.0961200 ) 114 O tau( 114) = ( 0.2862567 0.2886718 1.0961200 ) 115 O tau( 115) = ( 0.7862567 0.2886718 1.0961200 ) 116 O tau( 116) = ( 0.0362567 0.7216845 1.0961200 ) 117 O tau( 117) = ( 0.3568687 0.0407712 1.0961200 ) 118 O tau( 118) = ( 0.8568688 0.0407712 1.0961200 ) 119 O tau( 119) = ( 0.1068687 0.4737839 1.0961200 ) 120 O tau( 120) = ( 0.3568746 0.5365824 1.0961200 ) number of k points= 4 Gaussian smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.2500000 k( 3) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.2500000 k( 4) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.2500000 Dense grid: 410791 G-vectors FFT dimensions: ( 96, 96, 120) Estimated max dynamical RAM per process > 560.41 MB Estimated total dynamical RAM > 8.76 GB Atomic positions and unit cell read from directory: ./outdir_lsmo/lsmo.save/ Atomic positions from file used, from input discarded Check: negative core charge= -0.000045 Generating pointlists ... new r_m : 0.0709 (alat units) 1.5145 (a.u.) for type 1 new r_m : 0.0709 (alat units) 1.5145 (a.u.) for type 2 new r_m : 0.0887 (alat units) 1.8942 (a.u.) for type 3 new r_m : 0.0920 (alat units) 1.9640 (a.u.) for type 4 The initial density is read from file : ./outdir_lsmo/lsmo.save/charge-density negative rho (up, down): 2.310E-01 2.503E-01 STARTING HUBBARD OCCUPATIONS: =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.42955 0.58999 5.01954 Atomic magnetic moment for atom 1 = 3.83955 SPIN 1 eigenvalues: 0.703 0.764 0.984 0.986 0.992 eigenvectors (columns): -0.013 -0.007 -0.777 0.575 -0.257 0.109 0.813 0.348 0.358 -0.278 0.797 -0.144 -0.043 -0.274 -0.517 0.429 -0.357 0.346 0.647 0.389 0.411 0.436 -0.393 -0.220 0.662 occupation matrix ns (before diag.): 0.985 0.003 0.003 0.001 0.000 0.003 0.836 0.002 0.050 -0.092 0.003 0.002 0.803 -0.110 -0.081 0.001 0.050 -0.110 0.907 -0.013 0.000 -0.092 -0.081 -0.013 0.898 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.183 0.196 eigenvectors (columns): 0.292 0.509 0.810 -0.008 -0.021 -0.382 -0.283 0.330 0.768 0.273 -0.429 0.396 -0.078 -0.300 0.750 0.301 -0.689 0.331 -0.393 0.413 0.703 0.171 -0.346 0.406 0.438 occupation matrix ns (before diag.): 0.072 -0.001 -0.001 -0.000 -0.003 -0.001 0.146 -0.001 -0.019 0.051 -0.001 -0.001 0.151 0.052 0.028 -0.000 -0.019 0.052 0.109 0.004 -0.003 0.051 0.028 0.004 0.112 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 4.36342 0.62924 4.99266 Atomic magnetic moment for atom 2 = 3.73418 SPIN 1 eigenvalues: 0.676 0.735 0.983 0.983 0.986 eigenvectors (columns): -0.022 -0.029 0.002 0.937 -0.347 0.798 -0.088 -0.042 0.221 0.552 0.068 0.816 -0.573 0.021 -0.020 -0.309 0.475 0.630 0.189 0.495 0.512 0.315 0.522 -0.192 -0.574 occupation matrix ns (before diag.): 0.983 0.004 0.006 0.001 0.006 0.004 0.787 0.001 0.087 -0.120 0.006 0.001 0.816 -0.090 -0.074 0.001 0.087 -0.090 0.898 0.010 0.006 -0.120 -0.074 0.010 0.879 SPIN 2 eigenvalues: 0.072 0.074 0.077 0.197 0.210 eigenvectors (columns): -0.290 -0.286 0.913 -0.020 -0.011 -0.509 0.304 -0.057 -0.008 0.803 0.231 0.467 0.237 0.820 -0.005 -0.645 -0.395 -0.321 0.498 -0.277 0.433 -0.672 -0.060 0.281 0.528 occupation matrix ns (before diag.): 0.076 -0.002 -0.001 -0.002 -0.001 -0.002 0.161 -0.001 -0.032 0.058 -0.001 -0.001 0.157 0.051 0.028 -0.002 -0.032 0.051 0.114 -0.002 -0.001 0.058 0.028 -0.002 0.121 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 4.40236 0.60445 5.00681 Atomic magnetic moment for atom 3 = 3.79790 SPIN 1 eigenvalues: 0.675 0.770 0.983 0.983 0.991 eigenvectors (columns): -0.035 -0.032 -0.232 -0.896 -0.375 0.705 0.391 -0.028 -0.257 0.532 -0.398 0.716 0.556 -0.138 -0.036 -0.527 0.239 -0.659 -0.018 0.480 0.256 0.526 -0.450 0.333 -0.587 occupation matrix ns (before diag.): 0.984 0.009 0.001 -0.006 0.008 0.009 0.800 0.027 0.097 -0.102 0.001 0.027 0.825 -0.101 -0.049 -0.006 0.097 -0.101 0.887 0.012 0.008 -0.102 -0.049 0.012 0.907 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.184 0.206 eigenvectors (columns): 0.126 0.712 0.691 -0.012 -0.020 0.395 0.277 -0.330 0.540 0.605 -0.420 0.314 -0.253 0.603 -0.545 0.776 -0.234 0.088 0.211 -0.540 -0.223 -0.513 0.585 0.548 0.211 occupation matrix ns (before diag.): 0.074 -0.004 0.000 0.001 0.001 -0.004 0.153 -0.007 -0.033 0.050 0.000 -0.007 0.152 0.055 0.021 0.001 -0.033 0.055 0.113 -0.001 0.001 0.050 0.021 -0.001 0.112 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 4.48849 0.55433 5.04281 Atomic magnetic moment for atom 4 = 3.93416 SPIN 1 eigenvalues: 0.734 0.782 0.986 0.991 0.995 eigenvectors (columns): -0.032 0.010 -0.267 -0.584 0.766 0.310 0.744 0.569 -0.103 0.124 0.713 -0.335 0.031 -0.510 -0.344 0.359 -0.466 0.387 0.481 0.522 0.515 0.341 -0.674 0.397 0.085 occupation matrix ns (before diag.): 0.993 0.002 0.006 0.006 0.003 0.002 0.849 -0.005 0.043 -0.092 0.006 -0.005 0.838 -0.099 -0.070 0.006 0.043 -0.099 0.913 -0.013 0.003 -0.092 -0.070 -0.013 0.897 SPIN 2 eigenvalues: 0.064 0.067 0.070 0.170 0.184 eigenvectors (columns): -0.634 0.680 -0.366 0.001 -0.029 0.322 0.052 -0.495 0.669 0.448 0.324 0.450 0.222 -0.464 0.654 -0.240 -0.518 -0.575 -0.487 0.325 -0.576 -0.251 0.491 0.315 0.515 occupation matrix ns (before diag.): 0.066 -0.000 -0.002 -0.001 -0.003 -0.000 0.137 0.002 -0.016 0.049 -0.002 0.002 0.139 0.048 0.025 -0.001 -0.016 0.048 0.104 0.003 -0.003 0.049 0.025 0.003 0.108 ------------------------ ATOM 21 ------------------------ Tr[ns( 21)] (up, down, total) = 4.40776 0.60651 5.01427 Atomic magnetic moment for atom 21 = 3.80125 SPIN 1 eigenvalues: 0.697 0.749 0.985 0.988 0.989 eigenvectors (columns): 0.002 -0.053 0.988 -0.085 0.121 -0.217 -0.805 -0.070 -0.527 -0.146 0.764 -0.226 0.072 0.181 -0.572 0.406 -0.407 -0.096 0.254 0.772 -0.452 -0.363 0.074 0.786 -0.203 occupation matrix ns (before diag.): 0.984 -0.010 -0.004 -0.005 -0.005 -0.010 0.819 0.005 -0.053 -0.098 -0.004 0.005 0.806 -0.113 0.081 -0.005 -0.053 -0.113 0.901 0.018 -0.005 -0.098 0.081 0.018 0.897 SPIN 2 eigenvalues: 0.070 0.072 0.076 0.187 0.201 eigenvectors (columns): -0.353 0.612 -0.707 0.040 0.005 -0.412 0.132 0.366 0.766 0.305 0.366 0.430 0.202 0.319 -0.734 -0.161 -0.651 -0.462 0.410 -0.411 0.739 0.011 -0.335 0.378 0.447 occupation matrix ns (before diag.): 0.074 0.003 0.001 0.003 0.003 0.003 0.152 -0.000 0.019 0.051 0.001 -0.000 0.153 0.054 -0.029 0.003 0.019 0.054 0.114 -0.005 0.003 0.051 -0.029 -0.005 0.114 ------------------------ ATOM 22 ------------------------ Tr[ns( 22)] (up, down, total) = 4.44819 0.57947 5.02766 Atomic magnetic moment for atom 22 = 3.86872 SPIN 1 eigenvalues: 0.727 0.755 0.985 0.988 0.992 eigenvectors (columns): 0.002 -0.010 0.168 0.057 0.984 -0.294 -0.755 0.571 -0.084 -0.099 0.722 -0.305 0.050 0.617 -0.049 0.363 -0.474 -0.510 -0.608 0.117 -0.511 -0.333 -0.619 0.488 0.075 occupation matrix ns (before diag.): 0.992 -0.002 -0.001 -0.001 0.000 -0.002 0.832 0.002 -0.055 -0.097 -0.001 0.002 0.830 -0.102 0.073 -0.001 -0.055 -0.102 0.901 0.011 0.000 -0.097 0.073 0.011 0.893 SPIN 2 eigenvalues: 0.067 0.070 0.071 0.182 0.189 eigenvectors (columns): 0.544 0.817 0.191 0.012 0.006 0.365 -0.156 -0.426 0.672 0.457 -0.346 0.319 -0.383 0.460 -0.648 0.184 -0.297 0.724 0.504 -0.315 -0.646 0.345 0.332 0.287 0.521 occupation matrix ns (before diag.): 0.069 0.001 0.001 0.000 0.002 0.001 0.145 -0.000 0.020 0.050 0.001 -0.000 0.144 0.050 -0.026 0.000 0.020 0.050 0.111 -0.003 0.002 0.050 -0.026 -0.003 0.111 ------------------------ ATOM 23 ------------------------ Tr[ns( 23)] (up, down, total) = 4.40409 0.60297 5.00706 Atomic magnetic moment for atom 23 = 3.80111 SPIN 1 eigenvalues: 0.687 0.760 0.983 0.986 0.988 eigenvectors (columns): -0.015 0.009 0.784 0.616 0.075 -0.801 0.187 -0.203 0.290 -0.445 0.177 0.778 0.312 -0.360 -0.369 -0.211 0.549 -0.183 0.126 0.778 -0.531 -0.242 0.461 -0.626 0.236 occupation matrix ns (before diag.): 0.984 -0.004 -0.002 -0.002 -0.003 -0.004 0.787 0.010 -0.075 -0.117 -0.002 0.010 0.840 -0.086 0.070 -0.002 -0.075 -0.086 0.906 -0.003 -0.003 -0.117 0.070 -0.003 0.888 SPIN 2 eigenvalues: 0.069 0.071 0.074 0.186 0.203 eigenvectors (columns): -0.289 0.536 0.793 -0.008 0.011 -0.488 -0.309 0.018 -0.128 0.806 0.261 -0.394 0.355 -0.797 -0.128 -0.003 0.666 -0.459 -0.562 0.174 0.781 0.139 0.185 0.181 0.551 occupation matrix ns (before diag.): 0.073 0.001 0.002 -0.000 0.001 0.001 0.158 -0.002 0.027 0.057 0.002 -0.002 0.146 0.048 -0.026 -0.000 0.027 0.048 0.112 0.001 0.001 0.057 -0.026 0.001 0.114 ------------------------ ATOM 24 ------------------------ Tr[ns( 24)] (up, down, total) = 4.40226 0.60470 5.00696 Atomic magnetic moment for atom 24 = 3.79756 SPIN 1 eigenvalues: 0.695 0.750 0.983 0.986 0.988 eigenvectors (columns): -0.040 0.025 -0.740 -0.670 -0.026 -0.769 -0.277 0.184 -0.147 -0.526 -0.277 0.761 0.376 -0.379 0.242 -0.471 0.337 -0.519 0.608 0.159 -0.329 -0.479 0.087 -0.125 0.799 occupation matrix ns (before diag.): 0.984 -0.007 -0.007 -0.008 -0.001 -0.007 0.796 -0.013 -0.083 -0.106 -0.007 -0.013 0.827 -0.098 0.060 -0.008 -0.083 -0.098 0.894 -0.007 -0.001 -0.106 0.060 -0.007 0.902 SPIN 2 eigenvalues: 0.068 0.073 0.074 0.187 0.202 eigenvectors (columns): -0.265 0.512 -0.816 -0.014 0.026 0.507 -0.130 -0.231 0.424 0.702 0.234 0.483 0.252 -0.688 0.419 -0.597 -0.534 -0.120 -0.325 0.489 -0.512 0.450 0.449 0.491 0.304 occupation matrix ns (before diag.): 0.074 0.003 0.002 0.002 -0.001 0.003 0.156 0.004 0.030 0.053 0.002 0.004 0.149 0.053 -0.021 0.002 0.030 0.053 0.114 -0.000 -0.001 0.053 -0.021 -0.000 0.111 ------------------------ ATOM 41 ------------------------ Tr[ns( 41)] (up, down, total) = 4.40735 0.59876 5.00611 Atomic magnetic moment for atom 41 = 3.80859 SPIN 1 eigenvalues: 0.686 0.766 0.983 0.985 0.988 eigenvectors (columns): -0.017 -0.049 -0.030 0.679 0.732 -0.126 0.803 -0.531 -0.161 0.178 0.779 0.091 -0.293 0.407 -0.366 0.536 -0.245 -0.139 -0.589 0.536 0.300 0.533 0.783 -0.035 0.108 occupation matrix ns (before diag.): 0.986 0.008 0.004 0.001 0.008 0.008 0.839 0.013 0.063 -0.082 0.004 0.013 0.802 -0.121 -0.080 0.001 0.063 -0.121 0.887 -0.019 0.008 -0.082 -0.080 -0.019 0.895 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.185 0.202 eigenvectors (columns): -0.408 0.761 -0.503 -0.041 -0.014 -0.070 -0.313 -0.484 0.814 0.019 -0.554 -0.187 0.150 -0.049 0.796 0.635 0.002 -0.507 -0.259 0.522 0.343 0.537 0.483 0.517 0.306 occupation matrix ns (before diag.): 0.071 -0.003 -0.002 0.002 -0.003 -0.003 0.147 -0.003 -0.022 0.048 -0.002 -0.003 0.153 0.057 0.030 0.002 -0.022 0.057 0.114 0.004 -0.003 0.048 0.030 0.004 0.114 ------------------------ ATOM 42 ------------------------ Tr[ns( 42)] (up, down, total) = 4.37102 0.62354 4.99456 Atomic magnetic moment for atom 42 = 3.74748 SPIN 1 eigenvalues: 0.671 0.748 0.983 0.983 0.987 eigenvectors (columns): 0.024 0.042 0.767 0.503 0.396 -0.656 -0.486 -0.338 0.410 0.226 0.503 -0.620 0.030 0.361 -0.481 0.543 -0.169 -0.363 -0.038 0.737 -0.143 -0.591 0.406 -0.669 0.135 occupation matrix ns (before diag.): 0.983 0.010 0.002 -0.001 0.007 0.010 0.793 0.032 0.093 -0.097 0.002 0.032 0.814 -0.111 -0.064 -0.001 0.093 -0.111 0.886 0.001 0.007 -0.097 -0.064 0.001 0.895 SPIN 2 eigenvalues: 0.071 0.073 0.076 0.194 0.210 eigenvectors (columns): -0.266 0.432 0.861 0.030 0.021 -0.478 0.227 -0.227 -0.550 -0.605 0.277 0.504 -0.161 -0.578 0.556 -0.672 -0.461 0.018 -0.208 0.541 0.416 -0.544 0.425 -0.565 -0.179 occupation matrix ns (before diag.): 0.075 -0.004 -0.001 0.000 -0.001 -0.004 0.159 -0.007 -0.032 0.052 -0.001 -0.007 0.156 0.056 0.025 0.000 -0.032 0.056 0.117 0.001 -0.001 0.052 0.025 0.001 0.116 ------------------------ ATOM 43 ------------------------ Tr[ns( 43)] (up, down, total) = 4.45466 0.57281 5.02748 Atomic magnetic moment for atom 43 = 3.88185 SPIN 1 eigenvalues: 0.715 0.773 0.985 0.989 0.992 eigenvectors (columns): 0.011 0.017 -0.153 0.023 0.988 -0.364 -0.697 -0.253 -0.563 -0.010 -0.705 0.383 0.531 -0.258 0.089 -0.282 0.525 -0.786 -0.112 -0.125 -0.539 -0.303 -0.115 0.777 -0.024 occupation matrix ns (before diag.): 0.992 0.004 0.001 -0.002 0.003 0.004 0.847 -0.012 0.050 -0.099 0.001 -0.012 0.821 -0.096 -0.079 -0.002 0.050 -0.096 0.906 -0.008 0.003 -0.099 -0.079 -0.008 0.889 SPIN 2 eigenvalues: 0.067 0.069 0.069 0.179 0.189 eigenvectors (columns): -0.760 0.650 0.031 -0.007 -0.011 0.386 0.465 0.023 0.671 0.430 0.012 0.049 -0.586 -0.451 0.671 0.215 0.216 0.754 -0.495 0.306 -0.477 -0.560 0.294 0.319 0.520 occupation matrix ns (before diag.): 0.068 -0.001 -0.001 0.000 -0.002 -0.001 0.140 0.001 -0.021 0.051 -0.001 0.001 0.145 0.049 0.026 0.000 -0.021 0.049 0.107 0.002 -0.002 0.051 0.026 0.002 0.112 ------------------------ ATOM 44 ------------------------ Tr[ns( 44)] (up, down, total) = 4.38679 0.61577 5.00257 Atomic magnetic moment for atom 44 = 3.77102 SPIN 1 eigenvalues: 0.683 0.747 0.983 0.985 0.988 eigenvectors (columns): -0.013 -0.015 -0.753 0.657 -0.036 0.793 -0.095 -0.156 -0.195 -0.548 0.071 0.825 0.322 0.375 -0.266 -0.291 0.475 -0.539 -0.619 -0.130 0.530 0.292 -0.124 -0.082 0.782 occupation matrix ns (before diag.): 0.984 0.003 0.004 -0.000 0.003 0.003 0.794 0.002 0.081 -0.122 0.004 0.002 0.822 -0.086 -0.069 -0.000 0.081 -0.086 0.906 0.013 0.003 -0.122 -0.069 0.013 0.881 SPIN 2 eigenvalues: 0.069 0.074 0.076 0.191 0.206 eigenvectors (columns): -0.329 0.614 -0.717 -0.016 -0.000 -0.539 -0.261 0.023 0.023 0.800 0.143 -0.375 -0.405 0.820 -0.038 -0.543 0.331 0.522 0.490 -0.288 0.534 0.552 0.221 0.293 0.526 occupation matrix ns (before diag.): 0.074 -0.001 -0.001 -0.003 -0.000 -0.001 0.157 -0.001 -0.030 0.058 -0.001 -0.001 0.153 0.048 0.025 -0.003 -0.030 0.048 0.112 -0.002 -0.000 0.058 0.025 -0.002 0.119 ------------------------ ATOM 61 ------------------------ Tr[ns( 61)] (up, down, total) = 4.38725 0.60867 4.99592 Atomic magnetic moment for atom 61 = 3.77858 SPIN 1 eigenvalues: 0.671 0.764 0.982 0.983 0.987 eigenvectors (columns): -0.004 0.021 -0.337 -0.860 0.382 -0.659 0.486 -0.482 0.068 -0.304 0.456 0.661 -0.209 0.304 0.468 -0.019 0.569 0.698 -0.364 -0.237 -0.597 -0.050 0.352 0.173 0.698 occupation matrix ns (before diag.): 0.983 -0.003 -0.002 -0.003 0.001 -0.003 0.796 0.023 -0.064 -0.118 -0.002 0.023 0.823 -0.080 0.093 -0.003 -0.064 -0.080 0.912 0.002 0.001 -0.118 0.093 0.002 0.873 SPIN 2 eigenvalues: 0.068 0.071 0.075 0.187 0.208 eigenvectors (columns): 0.291 0.604 0.742 -0.005 0.007 0.519 -0.264 0.002 -0.343 0.737 -0.218 -0.379 0.393 -0.739 -0.328 -0.104 0.645 -0.489 -0.577 0.038 -0.767 0.071 0.238 0.055 0.590 occupation matrix ns (before diag.): 0.073 0.000 0.002 -0.001 0.002 0.000 0.158 -0.003 0.027 0.059 0.002 -0.003 0.150 0.047 -0.031 -0.001 0.027 0.047 0.111 -0.001 0.002 0.059 -0.031 -0.001 0.117 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 4.48769 0.54789 5.03559 Atomic magnetic moment for atom 62 = 3.93980 SPIN 1 eigenvalues: 0.734 0.788 0.985 0.988 0.992 eigenvectors (columns): -0.005 0.026 0.167 -0.033 0.985 -0.302 0.741 -0.370 -0.471 0.026 -0.724 -0.309 0.467 -0.393 -0.088 -0.610 0.108 -0.235 0.747 0.059 0.112 0.586 0.750 0.253 -0.134 occupation matrix ns (before diag.): 0.992 -0.004 0.000 -0.001 -0.004 -0.004 0.855 -0.009 -0.063 -0.078 0.000 -0.009 0.835 -0.105 0.056 -0.001 -0.063 -0.105 0.891 0.005 -0.004 -0.078 0.056 0.005 0.915 SPIN 2 eigenvalues: 0.062 0.066 0.068 0.169 0.183 eigenvectors (columns): 0.610 0.743 0.274 -0.017 0.012 0.096 -0.287 0.506 -0.770 0.244 0.464 -0.294 -0.253 0.242 0.759 -0.624 0.497 0.011 -0.066 0.599 0.118 0.178 -0.778 -0.586 -0.075 occupation matrix ns (before diag.): 0.065 0.002 -0.001 0.003 0.000 0.002 0.135 0.002 0.023 0.043 -0.001 0.002 0.138 0.053 -0.021 0.003 0.023 0.053 0.107 -0.001 0.000 0.043 -0.021 -0.001 0.103 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 4.42826 0.58399 5.01226 Atomic magnetic moment for atom 63 = 3.84427 SPIN 1 eigenvalues: 0.692 0.781 0.983 0.985 0.988 eigenvectors (columns): -0.038 -0.023 -0.863 -0.502 -0.017 -0.656 -0.493 0.200 -0.256 -0.470 -0.481 0.637 -0.242 0.436 -0.338 -0.554 0.207 0.148 -0.248 0.753 -0.174 -0.555 -0.366 0.656 0.312 occupation matrix ns (before diag.): 0.983 -0.009 -0.003 -0.005 -0.005 -0.009 0.810 -0.028 -0.087 -0.090 -0.003 -0.028 0.835 -0.106 0.047 -0.005 -0.087 -0.106 0.888 -0.004 -0.005 -0.090 0.047 -0.004 0.913 SPIN 2 eigenvalues: 0.066 0.069 0.073 0.178 0.198 eigenvectors (columns): 0.004 0.821 0.571 0.010 0.031 -0.343 -0.279 0.362 0.578 0.582 -0.479 0.200 -0.304 -0.565 0.564 0.789 -0.103 0.116 -0.213 0.555 0.175 0.445 -0.661 0.548 0.183 occupation matrix ns (before diag.): 0.070 0.004 0.001 0.002 -0.000 0.004 0.149 0.006 0.029 0.048 0.001 0.006 0.145 0.054 -0.019 0.002 0.029 0.054 0.112 -0.000 -0.000 0.048 -0.019 -0.000 0.107 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 4.37642 0.61843 4.99485 Atomic magnetic moment for atom 64 = 3.75799 SPIN 1 eigenvalues: 0.677 0.747 0.983 0.983 0.987 eigenvectors (columns): 0.019 0.062 0.465 0.833 -0.294 0.346 0.750 0.417 -0.178 0.335 -0.699 0.367 0.195 -0.297 -0.501 -0.287 0.489 -0.660 0.426 0.249 0.556 0.245 -0.370 -0.071 -0.699 occupation matrix ns (before diag.): 0.982 -0.013 -0.001 -0.006 -0.006 -0.013 0.814 0.009 -0.056 -0.103 -0.001 0.009 0.803 -0.104 0.099 -0.006 -0.056 -0.104 0.902 0.020 -0.006 -0.103 0.099 0.020 0.876 SPIN 2 eigenvalues: 0.070 0.074 0.075 0.193 0.208 eigenvectors (columns): -0.477 -0.218 0.850 0.041 0.024 -0.437 -0.164 -0.333 0.695 0.434 0.270 -0.540 0.010 0.456 -0.654 0.023 0.793 0.202 0.487 -0.302 0.713 -0.068 0.355 0.265 0.540 occupation matrix ns (before diag.): 0.074 0.004 0.001 0.002 0.005 0.004 0.156 0.000 0.023 0.054 0.001 0.000 0.155 0.053 -0.034 0.002 0.023 0.053 0.114 -0.007 0.005 0.054 -0.034 -0.007 0.119 ------------------------ ATOM 81 ------------------------ Tr[ns( 81)] (up, down, total) = 4.40912 0.59793 5.00705 Atomic magnetic moment for atom 81 = 3.81119 SPIN 1 eigenvalues: 0.695 0.757 0.983 0.985 0.988 eigenvectors (columns): -0.022 -0.045 -0.852 -0.521 -0.002 0.722 0.373 -0.204 0.269 0.475 -0.385 0.710 -0.277 0.408 -0.324 -0.515 0.261 0.140 -0.233 0.770 0.256 0.535 0.369 -0.660 -0.277 occupation matrix ns (before diag.): 0.983 0.008 0.004 -0.000 0.008 0.008 0.803 0.020 0.087 -0.099 0.004 0.020 0.828 -0.100 -0.058 -0.000 0.087 -0.100 0.894 0.006 0.008 -0.099 -0.058 0.006 0.901 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.187 0.199 eigenvectors (columns): 0.018 -0.799 0.601 0.027 0.013 -0.321 -0.315 -0.372 -0.555 -0.592 0.483 -0.202 -0.269 -0.582 0.561 -0.808 0.048 0.085 -0.200 0.546 0.105 0.468 0.649 -0.559 -0.191 occupation matrix ns (before diag.): 0.072 -0.003 -0.001 0.000 -0.001 -0.003 0.152 -0.004 -0.029 0.050 -0.001 -0.004 0.150 0.054 0.023 0.000 -0.029 0.054 0.112 -0.000 -0.001 0.050 0.023 -0.000 0.113 ------------------------ ATOM 82 ------------------------ Tr[ns( 82)] (up, down, total) = 4.37733 0.61766 4.99498 Atomic magnetic moment for atom 82 = 3.75967 SPIN 1 eigenvalues: 0.696 0.729 0.983 0.983 0.987 eigenvectors (columns): -0.033 -0.002 0.692 0.619 0.370 0.694 -0.410 -0.398 0.277 0.339 0.368 0.723 0.067 -0.336 0.473 -0.077 0.547 -0.454 0.654 -0.248 0.613 0.098 0.391 0.003 -0.680 occupation matrix ns (before diag.): 0.983 0.007 0.005 -0.001 0.005 0.007 0.802 0.003 0.072 -0.112 0.005 0.003 0.812 -0.093 -0.084 -0.001 0.072 -0.093 0.905 0.001 0.005 -0.112 -0.084 0.001 0.875 SPIN 2 eigenvalues: 0.070 0.072 0.075 0.195 0.204 eigenvectors (columns): 0.030 0.716 -0.697 -0.014 -0.025 0.591 0.001 0.004 -0.225 0.774 0.050 -0.395 -0.426 0.789 0.194 0.361 0.513 0.535 0.553 -0.119 -0.719 0.262 0.214 0.147 0.590 occupation matrix ns (before diag.): 0.074 -0.002 -0.001 -0.002 -0.003 -0.002 0.157 -0.002 -0.028 0.057 -0.001 -0.002 0.154 0.050 0.029 -0.002 -0.028 0.050 0.112 0.002 -0.003 0.057 0.029 0.002 0.120 ------------------------ ATOM 83 ------------------------ Tr[ns( 83)] (up, down, total) = 4.38661 0.61011 4.99672 Atomic magnetic moment for atom 83 = 3.77650 SPIN 1 eigenvalues: 0.701 0.733 0.983 0.983 0.987 eigenvectors (columns): -0.027 -0.010 -0.834 0.425 0.350 0.249 0.766 0.314 0.373 0.337 0.760 -0.286 0.000 -0.345 0.470 0.313 -0.467 0.270 0.742 -0.246 0.511 0.338 -0.363 -0.101 -0.695 occupation matrix ns (before diag.): 0.983 0.004 0.006 0.001 0.004 0.004 0.819 0.002 0.067 -0.101 0.006 0.002 0.801 -0.101 -0.086 0.001 0.067 -0.101 0.901 -0.005 0.004 -0.101 -0.086 -0.005 0.883 SPIN 2 eigenvalues: 0.070 0.071 0.073 0.194 0.201 eigenvectors (columns): -0.306 0.311 -0.899 -0.001 -0.026 0.541 0.200 -0.128 0.665 0.458 0.171 -0.500 -0.249 -0.485 0.651 0.159 0.780 0.209 -0.504 0.262 -0.748 0.069 0.262 0.262 0.546 occupation matrix ns (before diag.): 0.073 -0.001 -0.002 -0.001 -0.002 -0.001 0.153 -0.001 -0.026 0.054 -0.002 -0.001 0.155 0.052 0.030 -0.001 -0.026 0.052 0.112 0.002 -0.002 0.054 0.030 0.002 0.118 ------------------------ ATOM 84 ------------------------ Tr[ns( 84)] (up, down, total) = 4.47927 0.55434 5.03360 Atomic magnetic moment for atom 84 = 3.92493 SPIN 1 eigenvalues: 0.748 0.766 0.985 0.988 0.992 eigenvectors (columns): 0.024 0.037 0.159 0.022 0.986 -0.741 -0.304 0.372 -0.469 -0.020 0.311 -0.724 0.488 0.369 -0.067 0.487 -0.357 -0.265 -0.750 0.061 -0.342 -0.504 -0.726 0.286 0.138 occupation matrix ns (before diag.): 0.992 0.007 0.004 0.000 0.007 0.007 0.835 0.006 0.063 -0.094 0.004 0.006 0.848 -0.094 -0.055 0.000 0.063 -0.094 0.903 -0.001 0.007 -0.094 -0.055 -0.001 0.902 SPIN 2 eigenvalues: 0.065 0.066 0.068 0.176 0.179 eigenvectors (columns): -0.603 -0.783 -0.149 0.029 0.008 0.141 -0.238 0.527 -0.643 -0.483 -0.452 0.286 0.267 -0.473 0.647 0.641 -0.487 -0.032 -0.138 0.576 0.029 0.105 -0.793 -0.586 -0.127 occupation matrix ns (before diag.): 0.066 -0.003 -0.001 0.000 -0.002 -0.003 0.139 -0.002 -0.022 0.048 -0.001 -0.002 0.138 0.050 0.021 0.000 -0.022 0.050 0.105 0.001 -0.002 0.048 0.021 0.001 0.107 ------------------------ ATOM 101 ------------------------ Tr[ns(101)] (up, down, total) = 4.38572 0.61695 5.00267 Atomic magnetic moment for atom 101 = 3.76877 SPIN 1 eigenvalues: 0.683 0.746 0.984 0.985 0.988 eigenvectors (columns): 0.015 0.030 -0.818 0.575 0.008 0.623 0.525 0.156 0.187 -0.526 -0.507 0.631 0.311 0.419 0.270 -0.050 0.569 -0.451 -0.672 0.138 0.593 0.034 0.084 0.091 0.795 occupation matrix ns (before diag.): 0.984 -0.006 -0.002 -0.004 -0.003 -0.006 0.802 0.016 -0.062 -0.117 -0.002 0.016 0.812 -0.093 0.086 -0.004 -0.062 -0.093 0.907 0.005 -0.003 -0.117 0.086 0.005 0.880 SPIN 2 eigenvalues: 0.070 0.073 0.076 0.192 0.206 eigenvectors (columns): 0.280 0.647 -0.709 0.010 0.012 0.543 -0.215 0.037 0.389 0.711 -0.151 -0.389 -0.410 0.719 -0.375 -0.177 0.620 0.503 0.575 -0.018 -0.756 0.017 -0.273 0.005 0.595 occupation matrix ns (before diag.): 0.074 0.001 0.001 0.000 0.002 0.001 0.157 -0.002 0.025 0.057 0.001 -0.002 0.153 0.049 -0.029 0.000 0.025 0.049 0.113 -0.002 0.002 0.057 -0.029 -0.002 0.119 ------------------------ ATOM 102 ------------------------ Tr[ns(102)] (up, down, total) = 4.46039 0.56923 5.02962 Atomic magnetic moment for atom 102 = 3.89115 SPIN 1 eigenvalues: 0.741 0.754 0.985 0.988 0.992 eigenvectors (columns): 0.005 0.038 0.158 -0.016 0.987 0.604 0.517 -0.257 -0.549 0.009 -0.510 0.607 -0.543 0.266 0.071 -0.082 0.597 0.778 0.105 -0.145 0.607 0.077 -0.096 0.785 0.022 occupation matrix ns (before diag.): 0.992 -0.005 -0.004 -0.006 -0.001 -0.005 0.835 0.002 -0.060 -0.100 -0.004 0.002 0.836 -0.094 0.066 -0.006 -0.060 -0.094 0.901 0.002 -0.001 -0.100 0.066 0.002 0.896 SPIN 2 eigenvalues: 0.066 0.068 0.070 0.181 0.184 eigenvectors (columns): -0.556 0.826 -0.088 0.007 -0.020 0.487 0.295 -0.170 -0.344 -0.727 0.109 0.120 0.577 0.719 -0.353 -0.402 -0.350 -0.605 0.383 -0.451 -0.529 -0.307 0.515 -0.467 -0.378 occupation matrix ns (before diag.): 0.068 0.002 0.001 0.001 -0.000 0.002 0.142 0.002 0.024 0.050 0.001 0.002 0.141 0.049 -0.022 0.001 0.024 0.049 0.109 -0.001 -0.000 0.050 -0.022 -0.001 0.109 ------------------------ ATOM 103 ------------------------ Tr[ns(103)] (up, down, total) = 4.41626 0.59290 5.00916 Atomic magnetic moment for atom 103 = 3.82336 SPIN 1 eigenvalues: 0.689 0.771 0.983 0.985 0.988 eigenvectors (columns): 0.030 0.009 -0.002 0.650 0.760 0.548 0.605 -0.530 0.157 -0.164 0.585 -0.523 0.250 0.423 -0.378 0.595 -0.086 0.187 -0.601 0.492 0.043 0.594 0.788 0.115 -0.106 occupation matrix ns (before diag.): 0.987 -0.006 -0.005 -0.004 -0.002 -0.006 0.817 -0.027 -0.086 -0.083 -0.005 -0.027 0.825 -0.114 0.059 -0.004 -0.086 -0.114 0.879 0.003 -0.002 -0.083 0.059 0.003 0.908 SPIN 2 eigenvalues: 0.068 0.070 0.073 0.182 0.201 eigenvectors (columns): -0.509 -0.488 -0.708 -0.010 -0.028 -0.066 0.500 -0.270 -0.673 -0.470 -0.512 0.100 0.318 0.451 -0.651 0.660 -0.421 -0.162 0.102 -0.592 -0.198 -0.570 0.546 -0.577 -0.064 occupation matrix ns (before diag.): 0.071 0.003 0.001 0.003 -0.001 0.003 0.150 0.005 0.029 0.047 0.001 0.005 0.148 0.056 -0.023 0.003 0.029 0.056 0.116 -0.002 -0.001 0.047 -0.023 -0.002 0.109 ------------------------ ATOM 104 ------------------------ Tr[ns(104)] (up, down, total) = 4.35837 0.63298 4.99135 Atomic magnetic moment for atom 104 = 3.72538 SPIN 1 eigenvalues: 0.684 0.722 0.983 0.983 0.987 eigenvectors (columns): 0.001 -0.040 0.815 -0.404 -0.414 -0.009 -0.832 -0.164 -0.479 0.226 0.787 -0.025 0.327 0.153 0.500 0.475 -0.337 -0.224 0.316 -0.715 -0.394 -0.438 0.390 0.696 0.130 occupation matrix ns (before diag.): 0.983 -0.009 -0.001 -0.003 -0.005 -0.009 0.803 -0.003 -0.073 -0.096 -0.001 -0.003 0.798 -0.115 0.090 -0.003 -0.073 -0.115 0.888 0.017 -0.005 -0.096 0.090 0.017 0.886 SPIN 2 eigenvalues: 0.072 0.074 0.077 0.200 0.210 eigenvectors (columns): -0.151 0.550 -0.820 0.037 0.004 -0.306 0.348 0.327 0.798 0.203 0.512 0.302 0.114 0.214 -0.767 -0.373 -0.633 -0.341 0.385 -0.442 0.694 -0.290 -0.302 0.409 0.419 occupation matrix ns (before diag.): 0.076 0.003 0.001 0.002 0.003 0.003 0.160 0.001 0.026 0.053 0.001 0.001 0.159 0.056 -0.033 0.002 0.026 0.056 0.119 -0.004 0.003 0.053 -0.033 -0.004 0.118 Number of occupied Hubbard levels = 120.2523 Atomic wfc used for Hubbard projectors are orthogonalized Starting wfcs from file Checking if some PAW data can be deallocated... total cpu time spent up to now is 109.7 secs Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.42956 0.59000 5.01956 Atomic magnetic moment for atom 1 = 3.83956 SPIN 1 eigenvalues: 0.703 0.764 0.984 0.986 0.992 eigenvectors (columns): -0.013 -0.007 -0.777 0.575 -0.257 0.109 0.813 0.348 0.358 -0.278 0.797 -0.144 -0.043 -0.274 -0.517 0.429 -0.357 0.346 0.647 0.389 0.411 0.436 -0.393 -0.220 0.662 occupation matrix ns (before diag.): 0.985 0.003 0.003 0.001 0.000 0.003 0.836 0.002 0.050 -0.092 0.003 0.002 0.803 -0.110 -0.081 0.001 0.050 -0.110 0.907 -0.013 0.000 -0.092 -0.081 -0.013 0.898 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.183 0.196 eigenvectors (columns): 0.292 0.509 0.810 -0.008 -0.021 -0.382 -0.283 0.330 0.768 0.273 -0.429 0.396 -0.078 -0.300 0.750 0.301 -0.689 0.331 -0.393 0.413 0.703 0.171 -0.346 0.406 0.438 occupation matrix ns (before diag.): 0.072 -0.001 -0.001 -0.000 -0.003 -0.001 0.146 -0.001 -0.019 0.051 -0.001 -0.001 0.151 0.052 0.028 -0.000 -0.019 0.052 0.109 0.004 -0.003 0.051 0.028 0.004 0.112 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 4.36342 0.62924 4.99267 Atomic magnetic moment for atom 2 = 3.73418 SPIN 1 eigenvalues: 0.676 0.735 0.983 0.983 0.986 eigenvectors (columns): -0.022 -0.029 0.002 0.937 -0.347 0.798 -0.088 -0.042 0.221 0.552 0.068 0.816 -0.573 0.021 -0.020 -0.309 0.475 0.630 0.189 0.495 0.512 0.315 0.522 -0.192 -0.574 occupation matrix ns (before diag.): 0.983 0.004 0.006 0.001 0.006 0.004 0.787 0.001 0.087 -0.120 0.006 0.001 0.816 -0.090 -0.074 0.001 0.087 -0.090 0.898 0.010 0.006 -0.120 -0.074 0.010 0.879 SPIN 2 eigenvalues: 0.072 0.074 0.077 0.197 0.210 eigenvectors (columns): -0.290 -0.286 0.913 -0.020 -0.011 -0.509 0.304 -0.057 -0.008 0.803 0.231 0.467 0.237 0.820 -0.005 -0.645 -0.395 -0.321 0.498 -0.277 0.433 -0.672 -0.060 0.281 0.528 occupation matrix ns (before diag.): 0.076 -0.002 -0.001 -0.002 -0.001 -0.002 0.161 -0.001 -0.032 0.058 -0.001 -0.001 0.157 0.051 0.028 -0.002 -0.032 0.051 0.114 -0.002 -0.001 0.058 0.028 -0.002 0.121 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 4.40237 0.60445 5.00682 Atomic magnetic moment for atom 3 = 3.79791 SPIN 1 eigenvalues: 0.675 0.770 0.983 0.983 0.991 eigenvectors (columns): -0.035 -0.032 -0.232 -0.896 -0.375 0.705 0.391 -0.028 -0.257 0.532 -0.398 0.716 0.556 -0.138 -0.036 -0.527 0.239 -0.659 -0.018 0.480 0.256 0.526 -0.450 0.334 -0.587 occupation matrix ns (before diag.): 0.984 0.009 0.001 -0.006 0.008 0.009 0.800 0.027 0.097 -0.102 0.001 0.027 0.825 -0.101 -0.049 -0.006 0.097 -0.101 0.887 0.012 0.008 -0.102 -0.049 0.012 0.907 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.184 0.206 eigenvectors (columns): 0.125 0.712 0.691 -0.012 -0.020 0.395 0.277 -0.330 0.540 0.605 -0.420 0.314 -0.253 0.603 -0.545 0.776 -0.234 0.088 0.211 -0.540 -0.223 -0.513 0.585 0.548 0.211 occupation matrix ns (before diag.): 0.074 -0.004 0.000 0.001 0.001 -0.004 0.153 -0.007 -0.033 0.050 0.000 -0.007 0.152 0.055 0.021 0.001 -0.033 0.055 0.113 -0.001 0.001 0.050 0.021 -0.001 0.112 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 4.48848 0.55433 5.04281 Atomic magnetic moment for atom 4 = 3.93416 SPIN 1 eigenvalues: 0.734 0.782 0.986 0.991 0.995 eigenvectors (columns): -0.032 0.010 -0.267 -0.584 0.766 0.310 0.744 0.569 -0.103 0.124 0.713 -0.335 0.031 -0.510 -0.344 0.359 -0.466 0.387 0.481 0.522 0.515 0.341 -0.674 0.397 0.085 occupation matrix ns (before diag.): 0.993 0.002 0.006 0.006 0.003 0.002 0.849 -0.005 0.043 -0.092 0.006 -0.005 0.838 -0.099 -0.070 0.006 0.043 -0.099 0.913 -0.013 0.003 -0.092 -0.070 -0.013 0.897 SPIN 2 eigenvalues: 0.064 0.067 0.070 0.170 0.184 eigenvectors (columns): -0.634 0.680 -0.366 0.001 -0.029 0.322 0.052 -0.495 0.669 0.448 0.324 0.450 0.222 -0.464 0.654 -0.240 -0.518 -0.575 -0.487 0.325 -0.576 -0.251 0.491 0.315 0.515 occupation matrix ns (before diag.): 0.066 -0.000 -0.002 -0.001 -0.003 -0.000 0.137 0.002 -0.016 0.049 -0.002 0.002 0.139 0.048 0.025 -0.001 -0.016 0.048 0.104 0.003 -0.003 0.049 0.025 0.003 0.108 ------------------------ ATOM 21 ------------------------ Tr[ns( 21)] (up, down, total) = 4.40776 0.60651 5.01426 Atomic magnetic moment for atom 21 = 3.80125 SPIN 1 eigenvalues: 0.697 0.749 0.985 0.988 0.989 eigenvectors (columns): 0.002 -0.053 0.988 -0.085 0.121 -0.217 -0.805 -0.070 -0.527 -0.146 0.764 -0.226 0.072 0.181 -0.572 0.406 -0.407 -0.096 0.254 0.772 -0.452 -0.363 0.074 0.786 -0.203 occupation matrix ns (before diag.): 0.984 -0.010 -0.004 -0.005 -0.005 -0.010 0.819 0.005 -0.053 -0.098 -0.004 0.005 0.806 -0.113 0.081 -0.005 -0.053 -0.113 0.901 0.018 -0.005 -0.098 0.081 0.018 0.897 SPIN 2 eigenvalues: 0.070 0.072 0.076 0.187 0.201 eigenvectors (columns): -0.353 0.612 -0.707 0.040 0.005 -0.412 0.132 0.366 0.766 0.305 0.366 0.430 0.202 0.319 -0.734 -0.161 -0.651 -0.462 0.410 -0.411 0.739 0.011 -0.335 0.378 0.447 occupation matrix ns (before diag.): 0.074 0.003 0.001 0.003 0.003 0.003 0.152 -0.000 0.019 0.051 0.001 -0.000 0.153 0.054 -0.029 0.003 0.019 0.054 0.114 -0.005 0.003 0.051 -0.029 -0.005 0.114 ------------------------ ATOM 22 ------------------------ Tr[ns( 22)] (up, down, total) = 4.44820 0.57947 5.02767 Atomic magnetic moment for atom 22 = 3.86873 SPIN 1 eigenvalues: 0.727 0.755 0.985 0.988 0.992 eigenvectors (columns): 0.002 -0.010 0.168 0.057 0.984 -0.294 -0.755 0.571 -0.084 -0.099 0.721 -0.305 0.050 0.617 -0.049 0.363 -0.474 -0.510 -0.608 0.117 -0.511 -0.333 -0.619 0.488 0.075 occupation matrix ns (before diag.): 0.992 -0.002 -0.001 -0.001 0.000 -0.002 0.832 0.002 -0.055 -0.097 -0.001 0.002 0.830 -0.102 0.073 -0.001 -0.055 -0.102 0.901 0.011 0.000 -0.097 0.073 0.011 0.893 SPIN 2 eigenvalues: 0.067 0.070 0.071 0.182 0.189 eigenvectors (columns): 0.544 0.817 0.191 0.012 0.006 0.365 -0.156 -0.426 0.672 0.457 -0.346 0.319 -0.383 0.460 -0.648 0.184 -0.297 0.724 0.504 -0.315 -0.646 0.345 0.332 0.287 0.521 occupation matrix ns (before diag.): 0.069 0.001 0.001 0.000 0.002 0.001 0.145 -0.000 0.020 0.050 0.001 -0.000 0.144 0.050 -0.026 0.000 0.020 0.050 0.111 -0.003 0.002 0.050 -0.026 -0.003 0.111 ------------------------ ATOM 23 ------------------------ Tr[ns( 23)] (up, down, total) = 4.40408 0.60297 5.00705 Atomic magnetic moment for atom 23 = 3.80111 SPIN 1 eigenvalues: 0.687 0.760 0.983 0.986 0.988 eigenvectors (columns): -0.015 0.009 0.784 0.616 0.075 -0.801 0.187 -0.203 0.290 -0.445 0.177 0.778 0.312 -0.360 -0.369 -0.211 0.549 -0.183 0.126 0.778 -0.531 -0.242 0.461 -0.626 0.236 occupation matrix ns (before diag.): 0.984 -0.004 -0.002 -0.002 -0.003 -0.004 0.787 0.010 -0.075 -0.117 -0.002 0.010 0.840 -0.086 0.070 -0.002 -0.075 -0.086 0.906 -0.003 -0.003 -0.117 0.070 -0.003 0.888 SPIN 2 eigenvalues: 0.069 0.071 0.074 0.186 0.203 eigenvectors (columns): -0.289 0.536 0.793 -0.008 0.011 -0.488 -0.309 0.018 -0.128 0.806 0.261 -0.394 0.355 -0.797 -0.128 -0.003 0.666 -0.459 -0.562 0.174 0.781 0.139 0.185 0.181 0.551 occupation matrix ns (before diag.): 0.073 0.001 0.002 -0.000 0.001 0.001 0.158 -0.002 0.027 0.057 0.002 -0.002 0.146 0.048 -0.026 -0.000 0.027 0.048 0.112 0.001 0.001 0.057 -0.026 0.001 0.114 ------------------------ ATOM 24 ------------------------ Tr[ns( 24)] (up, down, total) = 4.40226 0.60470 5.00697 Atomic magnetic moment for atom 24 = 3.79756 SPIN 1 eigenvalues: 0.695 0.750 0.983 0.986 0.988 eigenvectors (columns): -0.040 0.025 -0.740 -0.670 -0.026 -0.769 -0.277 0.184 -0.147 -0.526 -0.277 0.761 0.376 -0.379 0.242 -0.471 0.337 -0.519 0.608 0.159 -0.329 -0.479 0.087 -0.125 0.799 occupation matrix ns (before diag.): 0.984 -0.007 -0.007 -0.008 -0.001 -0.007 0.796 -0.013 -0.083 -0.106 -0.007 -0.013 0.827 -0.098 0.060 -0.008 -0.083 -0.098 0.894 -0.007 -0.001 -0.106 0.060 -0.007 0.902 SPIN 2 eigenvalues: 0.068 0.073 0.074 0.187 0.202 eigenvectors (columns): -0.265 0.512 -0.816 -0.014 0.026 0.507 -0.130 -0.231 0.424 0.702 0.234 0.483 0.252 -0.688 0.419 -0.597 -0.534 -0.120 -0.325 0.489 -0.512 0.450 0.449 0.491 0.304 occupation matrix ns (before diag.): 0.074 0.003 0.002 0.002 -0.001 0.003 0.156 0.004 0.030 0.053 0.002 0.004 0.149 0.053 -0.021 0.002 0.030 0.053 0.114 -0.000 -0.001 0.053 -0.021 -0.000 0.111 ------------------------ ATOM 41 ------------------------ Tr[ns( 41)] (up, down, total) = 4.40735 0.59876 5.00611 Atomic magnetic moment for atom 41 = 3.80859 SPIN 1 eigenvalues: 0.686 0.766 0.983 0.985 0.988 eigenvectors (columns): -0.017 -0.049 -0.030 0.679 0.732 -0.126 0.803 -0.531 -0.161 0.178 0.779 0.091 -0.293 0.407 -0.366 0.536 -0.245 -0.139 -0.589 0.536 0.300 0.533 0.783 -0.035 0.108 occupation matrix ns (before diag.): 0.986 0.008 0.004 0.001 0.008 0.008 0.839 0.013 0.063 -0.082 0.004 0.013 0.802 -0.121 -0.080 0.001 0.063 -0.121 0.887 -0.019 0.008 -0.082 -0.080 -0.019 0.895 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.185 0.202 eigenvectors (columns): -0.408 0.761 -0.503 -0.041 -0.014 -0.070 -0.313 -0.484 0.814 0.019 -0.554 -0.187 0.150 -0.049 0.796 0.635 0.002 -0.507 -0.259 0.522 0.343 0.537 0.483 0.517 0.306 occupation matrix ns (before diag.): 0.071 -0.003 -0.002 0.002 -0.003 -0.003 0.147 -0.003 -0.022 0.048 -0.002 -0.003 0.153 0.057 0.030 0.002 -0.022 0.057 0.114 0.004 -0.003 0.048 0.030 0.004 0.114 ------------------------ ATOM 42 ------------------------ Tr[ns( 42)] (up, down, total) = 4.37101 0.62354 4.99455 Atomic magnetic moment for atom 42 = 3.74748 SPIN 1 eigenvalues: 0.671 0.748 0.983 0.983 0.987 eigenvectors (columns): 0.024 0.042 0.767 0.503 0.396 -0.656 -0.486 -0.338 0.410 0.226 0.503 -0.620 0.030 0.361 -0.481 0.543 -0.169 -0.363 -0.038 0.737 -0.143 -0.591 0.406 -0.669 0.135 occupation matrix ns (before diag.): 0.983 0.010 0.002 -0.001 0.007 0.010 0.793 0.032 0.093 -0.097 0.002 0.032 0.814 -0.111 -0.064 -0.001 0.093 -0.111 0.886 0.001 0.007 -0.097 -0.064 0.001 0.895 SPIN 2 eigenvalues: 0.071 0.073 0.076 0.194 0.210 eigenvectors (columns): -0.266 0.432 0.861 0.030 0.021 -0.478 0.227 -0.227 -0.550 -0.605 0.277 0.504 -0.161 -0.578 0.556 -0.672 -0.461 0.018 -0.208 0.541 0.416 -0.544 0.425 -0.565 -0.179 occupation matrix ns (before diag.): 0.075 -0.004 -0.001 0.000 -0.001 -0.004 0.159 -0.007 -0.032 0.052 -0.001 -0.007 0.156 0.056 0.025 0.000 -0.032 0.056 0.117 0.001 -0.001 0.052 0.025 0.001 0.116 ------------------------ ATOM 43 ------------------------ Tr[ns( 43)] (up, down, total) = 4.45465 0.57281 5.02746 Atomic magnetic moment for atom 43 = 3.88184 SPIN 1 eigenvalues: 0.715 0.773 0.985 0.989 0.992 eigenvectors (columns): 0.011 0.017 -0.153 0.023 0.988 -0.364 -0.697 -0.253 -0.563 -0.010 -0.705 0.383 0.531 -0.258 0.089 -0.282 0.525 -0.786 -0.112 -0.125 -0.539 -0.303 -0.115 0.777 -0.024 occupation matrix ns (before diag.): 0.992 0.004 0.001 -0.002 0.003 0.004 0.847 -0.012 0.050 -0.099 0.001 -0.012 0.821 -0.096 -0.079 -0.002 0.050 -0.096 0.906 -0.008 0.003 -0.099 -0.079 -0.008 0.889 SPIN 2 eigenvalues: 0.067 0.069 0.069 0.179 0.189 eigenvectors (columns): -0.760 0.650 0.031 -0.007 -0.011 0.386 0.465 0.023 0.671 0.430 0.012 0.049 -0.586 -0.451 0.671 0.215 0.216 0.754 -0.495 0.306 -0.477 -0.560 0.294 0.319 0.520 occupation matrix ns (before diag.): 0.068 -0.001 -0.001 0.000 -0.002 -0.001 0.140 0.001 -0.021 0.051 -0.001 0.001 0.145 0.049 0.026 0.000 -0.021 0.049 0.107 0.002 -0.002 0.051 0.026 0.002 0.112 ------------------------ ATOM 44 ------------------------ Tr[ns( 44)] (up, down, total) = 4.38678 0.61577 5.00255 Atomic magnetic moment for atom 44 = 3.77101 SPIN 1 eigenvalues: 0.683 0.747 0.983 0.985 0.988 eigenvectors (columns): -0.013 -0.015 -0.753 0.657 -0.036 0.793 -0.095 -0.156 -0.195 -0.548 0.071 0.825 0.322 0.375 -0.266 -0.291 0.475 -0.539 -0.619 -0.130 0.530 0.292 -0.124 -0.082 0.782 occupation matrix ns (before diag.): 0.984 0.003 0.004 -0.000 0.003 0.003 0.794 0.002 0.081 -0.122 0.004 0.002 0.822 -0.086 -0.069 -0.000 0.081 -0.086 0.906 0.013 0.003 -0.122 -0.069 0.013 0.881 SPIN 2 eigenvalues: 0.069 0.074 0.076 0.191 0.206 eigenvectors (columns): -0.329 0.614 -0.717 -0.016 -0.000 -0.539 -0.261 0.023 0.023 0.800 0.143 -0.375 -0.405 0.820 -0.038 -0.543 0.331 0.522 0.490 -0.288 0.534 0.552 0.221 0.293 0.526 occupation matrix ns (before diag.): 0.074 -0.001 -0.001 -0.003 -0.000 -0.001 0.157 -0.001 -0.030 0.058 -0.001 -0.001 0.153 0.048 0.025 -0.003 -0.030 0.048 0.112 -0.002 -0.000 0.058 0.025 -0.002 0.119 ------------------------ ATOM 61 ------------------------ Tr[ns( 61)] (up, down, total) = 4.38723 0.60866 4.99589 Atomic magnetic moment for atom 61 = 3.77857 SPIN 1 eigenvalues: 0.671 0.764 0.982 0.983 0.987 eigenvectors (columns): -0.004 0.021 -0.337 -0.860 0.382 -0.659 0.486 -0.482 0.068 -0.304 0.456 0.661 -0.209 0.304 0.468 -0.019 0.569 0.698 -0.364 -0.237 -0.597 -0.050 0.352 0.173 0.698 occupation matrix ns (before diag.): 0.983 -0.003 -0.002 -0.003 0.001 -0.003 0.796 0.023 -0.064 -0.118 -0.002 0.023 0.823 -0.080 0.093 -0.003 -0.064 -0.080 0.912 0.002 0.001 -0.118 0.093 0.002 0.873 SPIN 2 eigenvalues: 0.068 0.071 0.075 0.187 0.208 eigenvectors (columns): 0.291 0.604 0.742 -0.005 0.007 0.519 -0.264 0.002 -0.343 0.737 -0.218 -0.379 0.393 -0.739 -0.328 -0.104 0.645 -0.489 -0.577 0.038 -0.767 0.071 0.238 0.055 0.590 occupation matrix ns (before diag.): 0.073 0.000 0.002 -0.001 0.002 0.000 0.158 -0.003 0.027 0.059 0.002 -0.003 0.150 0.047 -0.031 -0.001 0.027 0.047 0.111 -0.001 0.002 0.059 -0.031 -0.001 0.117 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 4.48768 0.54789 5.03557 Atomic magnetic moment for atom 62 = 3.93979 SPIN 1 eigenvalues: 0.734 0.788 0.985 0.988 0.992 eigenvectors (columns): -0.005 0.026 0.167 -0.033 0.985 -0.302 0.741 -0.370 -0.471 0.026 -0.724 -0.309 0.467 -0.393 -0.088 -0.610 0.108 -0.235 0.747 0.059 0.112 0.586 0.750 0.253 -0.134 occupation matrix ns (before diag.): 0.992 -0.004 0.000 -0.001 -0.004 -0.004 0.855 -0.009 -0.063 -0.078 0.000 -0.009 0.835 -0.105 0.056 -0.001 -0.063 -0.105 0.891 0.005 -0.004 -0.078 0.056 0.005 0.915 SPIN 2 eigenvalues: 0.062 0.066 0.068 0.169 0.183 eigenvectors (columns): 0.610 0.743 0.274 -0.017 0.012 0.096 -0.287 0.506 -0.770 0.244 0.464 -0.294 -0.253 0.242 0.759 -0.624 0.497 0.011 -0.066 0.599 0.118 0.178 -0.778 -0.586 -0.075 occupation matrix ns (before diag.): 0.065 0.002 -0.001 0.003 0.000 0.002 0.135 0.002 0.023 0.043 -0.001 0.002 0.138 0.053 -0.021 0.003 0.023 0.053 0.107 -0.001 0.000 0.043 -0.021 -0.001 0.103 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 4.42826 0.58399 5.01225 Atomic magnetic moment for atom 63 = 3.84426 SPIN 1 eigenvalues: 0.692 0.781 0.983 0.985 0.988 eigenvectors (columns): -0.038 -0.023 -0.863 -0.502 -0.017 -0.656 -0.493 0.200 -0.256 -0.470 -0.481 0.637 -0.242 0.436 -0.338 -0.554 0.207 0.148 -0.248 0.753 -0.174 -0.555 -0.366 0.656 0.312 occupation matrix ns (before diag.): 0.983 -0.009 -0.003 -0.005 -0.005 -0.009 0.810 -0.028 -0.087 -0.090 -0.003 -0.028 0.835 -0.106 0.047 -0.005 -0.087 -0.106 0.888 -0.004 -0.005 -0.090 0.047 -0.004 0.913 SPIN 2 eigenvalues: 0.066 0.069 0.073 0.178 0.198 eigenvectors (columns): 0.004 0.821 0.571 0.010 0.031 -0.343 -0.279 0.362 0.578 0.582 -0.479 0.200 -0.304 -0.565 0.564 0.789 -0.103 0.116 -0.213 0.555 0.175 0.445 -0.661 0.548 0.183 occupation matrix ns (before diag.): 0.070 0.004 0.001 0.002 -0.000 0.004 0.149 0.006 0.029 0.048 0.001 0.006 0.145 0.054 -0.019 0.002 0.029 0.054 0.112 -0.000 -0.000 0.048 -0.019 -0.000 0.107 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 4.37642 0.61843 4.99485 Atomic magnetic moment for atom 64 = 3.75799 SPIN 1 eigenvalues: 0.677 0.747 0.983 0.983 0.987 eigenvectors (columns): 0.019 0.062 0.465 0.833 -0.294 0.346 0.750 0.417 -0.178 0.335 -0.699 0.367 0.195 -0.297 -0.501 -0.287 0.489 -0.660 0.426 0.249 0.556 0.245 -0.370 -0.071 -0.699 occupation matrix ns (before diag.): 0.982 -0.013 -0.001 -0.006 -0.006 -0.013 0.814 0.009 -0.056 -0.103 -0.001 0.009 0.803 -0.104 0.099 -0.006 -0.056 -0.104 0.902 0.020 -0.006 -0.103 0.099 0.020 0.876 SPIN 2 eigenvalues: 0.070 0.074 0.075 0.193 0.208 eigenvectors (columns): -0.477 -0.218 0.850 0.041 0.024 -0.437 -0.164 -0.333 0.695 0.434 0.270 -0.540 0.010 0.456 -0.654 0.023 0.793 0.202 0.487 -0.302 0.713 -0.068 0.355 0.265 0.540 occupation matrix ns (before diag.): 0.074 0.004 0.001 0.002 0.005 0.004 0.156 0.000 0.023 0.054 0.001 0.000 0.155 0.053 -0.034 0.002 0.023 0.053 0.114 -0.007 0.005 0.054 -0.034 -0.007 0.119 ------------------------ ATOM 81 ------------------------ Tr[ns( 81)] (up, down, total) = 4.40913 0.59794 5.00706 Atomic magnetic moment for atom 81 = 3.81119 SPIN 1 eigenvalues: 0.695 0.757 0.983 0.985 0.988 eigenvectors (columns): -0.022 -0.045 -0.852 -0.521 -0.002 0.722 0.373 -0.204 0.269 0.475 -0.385 0.710 -0.277 0.408 -0.324 -0.515 0.261 0.140 -0.233 0.770 0.256 0.535 0.369 -0.660 -0.277 occupation matrix ns (before diag.): 0.983 0.008 0.004 -0.000 0.008 0.008 0.803 0.020 0.087 -0.099 0.004 0.020 0.828 -0.100 -0.058 -0.000 0.087 -0.100 0.894 0.006 0.008 -0.099 -0.058 0.006 0.901 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.187 0.199 eigenvectors (columns): 0.018 -0.799 0.601 0.027 0.013 -0.321 -0.315 -0.372 -0.555 -0.592 0.483 -0.202 -0.269 -0.582 0.561 -0.808 0.048 0.085 -0.200 0.546 0.105 0.468 0.649 -0.559 -0.191 occupation matrix ns (before diag.): 0.072 -0.003 -0.001 0.000 -0.001 -0.003 0.152 -0.004 -0.029 0.050 -0.001 -0.004 0.150 0.054 0.023 0.000 -0.029 0.054 0.112 -0.000 -0.001 0.050 0.023 -0.000 0.113 ------------------------ ATOM 82 ------------------------ Tr[ns( 82)] (up, down, total) = 4.37734 0.61766 4.99499 Atomic magnetic moment for atom 82 = 3.75968 SPIN 1 eigenvalues: 0.696 0.729 0.983 0.983 0.987 eigenvectors (columns): -0.033 -0.002 0.692 0.619 0.370 0.694 -0.410 -0.398 0.277 0.339 0.368 0.723 0.067 -0.336 0.473 -0.077 0.547 -0.454 0.654 -0.248 0.613 0.098 0.391 0.003 -0.680 occupation matrix ns (before diag.): 0.983 0.007 0.005 -0.001 0.005 0.007 0.802 0.003 0.072 -0.112 0.005 0.003 0.812 -0.093 -0.084 -0.001 0.072 -0.093 0.905 0.001 0.005 -0.112 -0.084 0.001 0.875 SPIN 2 eigenvalues: 0.070 0.072 0.075 0.195 0.204 eigenvectors (columns): 0.030 0.716 -0.697 -0.014 -0.025 0.591 0.001 0.004 -0.225 0.774 0.050 -0.395 -0.426 0.789 0.194 0.361 0.513 0.535 0.553 -0.119 -0.719 0.262 0.214 0.147 0.590 occupation matrix ns (before diag.): 0.074 -0.002 -0.001 -0.002 -0.003 -0.002 0.157 -0.002 -0.028 0.057 -0.001 -0.002 0.154 0.050 0.029 -0.002 -0.028 0.050 0.112 0.002 -0.003 0.057 0.029 0.002 0.120 ------------------------ ATOM 83 ------------------------ Tr[ns( 83)] (up, down, total) = 4.38661 0.61011 4.99673 Atomic magnetic moment for atom 83 = 3.77650 SPIN 1 eigenvalues: 0.701 0.733 0.983 0.983 0.987 eigenvectors (columns): -0.027 -0.010 -0.834 0.425 0.350 0.249 0.766 0.314 0.373 0.337 0.760 -0.286 0.000 -0.345 0.470 0.313 -0.467 0.270 0.742 -0.246 0.511 0.338 -0.363 -0.101 -0.695 occupation matrix ns (before diag.): 0.983 0.004 0.006 0.001 0.004 0.004 0.819 0.002 0.067 -0.101 0.006 0.002 0.801 -0.101 -0.086 0.001 0.067 -0.101 0.901 -0.005 0.004 -0.101 -0.086 -0.005 0.883 SPIN 2 eigenvalues: 0.070 0.071 0.073 0.194 0.201 eigenvectors (columns): -0.306 0.311 -0.899 -0.001 -0.026 0.541 0.200 -0.128 0.665 0.458 0.171 -0.500 -0.249 -0.485 0.651 0.159 0.780 0.209 -0.504 0.262 -0.748 0.069 0.262 0.262 0.546 occupation matrix ns (before diag.): 0.073 -0.001 -0.002 -0.001 -0.002 -0.001 0.153 -0.001 -0.026 0.054 -0.002 -0.001 0.155 0.052 0.030 -0.001 -0.026 0.052 0.112 0.002 -0.002 0.054 0.030 0.002 0.118 ------------------------ ATOM 84 ------------------------ Tr[ns( 84)] (up, down, total) = 4.47927 0.55434 5.03361 Atomic magnetic moment for atom 84 = 3.92493 SPIN 1 eigenvalues: 0.748 0.766 0.985 0.988 0.992 eigenvectors (columns): 0.024 0.037 0.159 0.022 0.986 -0.741 -0.304 0.372 -0.469 -0.020 0.311 -0.724 0.488 0.369 -0.067 0.487 -0.357 -0.265 -0.750 0.061 -0.342 -0.504 -0.726 0.286 0.138 occupation matrix ns (before diag.): 0.992 0.007 0.004 0.000 0.007 0.007 0.835 0.006 0.063 -0.094 0.004 0.006 0.848 -0.094 -0.055 0.000 0.063 -0.094 0.903 -0.001 0.007 -0.094 -0.055 -0.001 0.902 SPIN 2 eigenvalues: 0.065 0.066 0.068 0.176 0.179 eigenvectors (columns): -0.603 -0.783 -0.149 0.029 0.008 0.141 -0.238 0.527 -0.643 -0.483 -0.452 0.286 0.267 -0.473 0.647 0.641 -0.487 -0.032 -0.138 0.576 0.029 0.105 -0.793 -0.586 -0.127 occupation matrix ns (before diag.): 0.066 -0.003 -0.001 0.000 -0.002 -0.003 0.139 -0.002 -0.022 0.048 -0.001 -0.002 0.138 0.050 0.021 0.000 -0.022 0.050 0.105 0.001 -0.002 0.048 0.021 0.001 0.107 ------------------------ ATOM 101 ------------------------ Tr[ns(101)] (up, down, total) = 4.38572 0.61695 5.00267 Atomic magnetic moment for atom 101 = 3.76877 SPIN 1 eigenvalues: 0.683 0.746 0.984 0.985 0.988 eigenvectors (columns): 0.015 0.030 -0.818 0.575 0.008 0.623 0.525 0.156 0.187 -0.526 -0.507 0.631 0.311 0.419 0.270 -0.050 0.569 -0.451 -0.672 0.138 0.593 0.034 0.084 0.091 0.795 occupation matrix ns (before diag.): 0.984 -0.006 -0.002 -0.004 -0.003 -0.006 0.802 0.016 -0.062 -0.117 -0.002 0.016 0.812 -0.093 0.086 -0.004 -0.062 -0.093 0.907 0.005 -0.003 -0.117 0.086 0.005 0.880 SPIN 2 eigenvalues: 0.070 0.073 0.076 0.192 0.206 eigenvectors (columns): 0.280 0.647 -0.709 0.010 0.012 0.543 -0.215 0.037 0.389 0.711 -0.151 -0.389 -0.410 0.719 -0.375 -0.177 0.620 0.503 0.575 -0.018 -0.756 0.017 -0.273 0.005 0.595 occupation matrix ns (before diag.): 0.074 0.001 0.001 0.000 0.002 0.001 0.157 -0.002 0.025 0.057 0.001 -0.002 0.153 0.049 -0.029 0.000 0.025 0.049 0.113 -0.002 0.002 0.057 -0.029 -0.002 0.119 ------------------------ ATOM 102 ------------------------ Tr[ns(102)] (up, down, total) = 4.46040 0.56924 5.02964 Atomic magnetic moment for atom 102 = 3.89117 SPIN 1 eigenvalues: 0.741 0.754 0.985 0.988 0.992 eigenvectors (columns): 0.005 0.038 0.158 -0.016 0.987 0.604 0.517 -0.257 -0.549 0.009 -0.510 0.607 -0.543 0.266 0.071 -0.083 0.597 0.778 0.105 -0.145 0.607 0.077 -0.096 0.785 0.022 occupation matrix ns (before diag.): 0.992 -0.005 -0.004 -0.006 -0.001 -0.005 0.835 0.002 -0.060 -0.100 -0.004 0.002 0.836 -0.094 0.066 -0.006 -0.060 -0.094 0.901 0.002 -0.001 -0.100 0.066 0.002 0.896 SPIN 2 eigenvalues: 0.066 0.068 0.070 0.181 0.184 eigenvectors (columns): -0.556 0.826 -0.088 0.007 -0.020 0.487 0.295 -0.170 -0.344 -0.727 0.109 0.120 0.577 0.719 -0.352 -0.402 -0.350 -0.605 0.383 -0.451 -0.529 -0.307 0.515 -0.467 -0.378 occupation matrix ns (before diag.): 0.068 0.002 0.001 0.001 -0.000 0.002 0.142 0.002 0.024 0.050 0.001 0.002 0.141 0.049 -0.022 0.001 0.024 0.049 0.109 -0.001 -0.000 0.050 -0.022 -0.001 0.109 ------------------------ ATOM 103 ------------------------ Tr[ns(103)] (up, down, total) = 4.41627 0.59290 5.00917 Atomic magnetic moment for atom 103 = 3.82337 SPIN 1 eigenvalues: 0.689 0.771 0.983 0.985 0.988 eigenvectors (columns): 0.030 0.009 -0.002 0.650 0.760 0.548 0.605 -0.530 0.157 -0.164 0.585 -0.523 0.250 0.423 -0.378 0.595 -0.086 0.187 -0.601 0.492 0.043 0.594 0.788 0.115 -0.106 occupation matrix ns (before diag.): 0.987 -0.006 -0.005 -0.004 -0.002 -0.006 0.817 -0.027 -0.086 -0.083 -0.005 -0.027 0.825 -0.114 0.059 -0.004 -0.086 -0.114 0.879 0.003 -0.002 -0.083 0.059 0.003 0.908 SPIN 2 eigenvalues: 0.068 0.070 0.073 0.182 0.201 eigenvectors (columns): -0.509 -0.488 -0.708 -0.010 -0.028 -0.066 0.500 -0.270 -0.673 -0.470 -0.512 0.100 0.318 0.451 -0.651 0.660 -0.421 -0.162 0.102 -0.592 -0.198 -0.570 0.546 -0.577 -0.064 occupation matrix ns (before diag.): 0.071 0.003 0.001 0.003 -0.001 0.003 0.150 0.005 0.029 0.047 0.001 0.005 0.148 0.056 -0.023 0.003 0.029 0.056 0.116 -0.002 -0.001 0.047 -0.023 -0.002 0.109 ------------------------ ATOM 104 ------------------------ Tr[ns(104)] (up, down, total) = 4.35837 0.63299 4.99136 Atomic magnetic moment for atom 104 = 3.72539 SPIN 1 eigenvalues: 0.684 0.722 0.983 0.983 0.987 eigenvectors (columns): 0.001 -0.040 0.815 -0.404 -0.414 -0.009 -0.832 -0.164 -0.479 0.226 0.787 -0.025 0.327 0.153 0.500 0.475 -0.337 -0.224 0.316 -0.715 -0.394 -0.438 0.390 0.696 0.130 occupation matrix ns (before diag.): 0.983 -0.009 -0.001 -0.003 -0.005 -0.009 0.803 -0.003 -0.073 -0.096 -0.001 -0.003 0.798 -0.115 0.090 -0.003 -0.073 -0.115 0.888 0.017 -0.005 -0.096 0.090 0.017 0.886 SPIN 2 eigenvalues: 0.072 0.074 0.077 0.200 0.210 eigenvectors (columns): -0.151 0.550 -0.820 0.037 0.004 -0.306 0.348 0.327 0.798 0.203 0.512 0.302 0.114 0.214 -0.767 -0.373 -0.633 -0.341 0.385 -0.442 0.694 -0.290 -0.302 0.409 0.419 occupation matrix ns (before diag.): 0.076 0.003 0.001 0.002 0.003 0.003 0.160 0.001 0.026 0.053 0.001 0.001 0.159 0.056 -0.033 0.002 0.026 0.056 0.119 -0.004 0.003 0.053 -0.033 -0.004 0.118 Number of occupied Hubbard levels = 120.2523 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.87E-13, avg # of iterations = 1.0 negative rho (up, down): 2.310E-01 2.503E-01 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.071) charge= 11.8588 magn= 3.3716 atom 2 (R=0.071) charge= 11.8513 magn= 3.2956 atom 3 (R=0.071) charge= 11.8556 magn= 3.3421 atom 4 (R=0.071) charge= 11.8635 magn= 3.4378 atom 5 (R=0.071) charge= 5.3454 magn= -0.0639 atom 6 (R=0.071) charge= 5.3504 magn= -0.0606 atom 7 (R=0.071) charge= 5.3443 magn= -0.0729 atom 8 (R=0.071) charge= 5.3458 magn= -0.0705 atom 9 (R=0.071) charge= 5.3391 magn= -0.0654 atom 10 (R=0.071) charge= 5.3510 magn= -0.0614 atom 11 (R=0.071) charge= 5.3502 magn= -0.0717 atom 12 (R=0.071) charge= 5.3370 magn= -0.0738 atom 13 (R=0.071) charge= 5.3445 magn= -0.0608 atom 14 (R=0.071) charge= 5.3497 magn= -0.0629 atom 15 (R=0.071) charge= 5.3473 magn= -0.0655 atom 16 (R=0.071) charge= 5.3558 magn= -0.0557 atom 17 (R=0.092) charge= 7.1729 magn= 0.0043 atom 18 (R=0.092) charge= 7.1743 magn= 0.0037 atom 19 (R=0.089) charge= 6.3962 magn= 0.0113 atom 20 (R=0.089) charge= 6.3934 magn= 0.0119 atom 21 (R=0.071) charge= 11.8543 magn= 3.3417 atom 22 (R=0.071) charge= 11.8584 magn= 3.3910 atom 23 (R=0.071) charge= 11.8562 magn= 3.3452 atom 24 (R=0.071) charge= 11.8564 magn= 3.3427 atom 25 (R=0.071) charge= 5.3485 magn= -0.0577 atom 26 (R=0.071) charge= 5.3527 magn= -0.0611 atom 27 (R=0.071) charge= 5.3420 magn= -0.0682 atom 28 (R=0.071) charge= 5.3430 magn= -0.0750 atom 29 (R=0.071) charge= 5.3536 magn= -0.0550 atom 30 (R=0.071) charge= 5.3566 magn= -0.0619 atom 31 (R=0.071) charge= 5.3459 magn= -0.0633 atom 32 (R=0.071) charge= 5.3471 magn= -0.0642 atom 33 (R=0.071) charge= 5.3377 magn= -0.0706 atom 34 (R=0.071) charge= 5.3407 magn= -0.0705 atom 35 (R=0.071) charge= 5.3467 magn= -0.0605 atom 36 (R=0.071) charge= 5.3567 magn= -0.0550 atom 37 (R=0.092) charge= 7.1695 magn= 0.0041 atom 38 (R=0.089) charge= 6.3957 magn= 0.0116 atom 39 (R=0.089) charge= 6.3919 magn= 0.0126 atom 40 (R=0.089) charge= 6.3978 magn= 0.0112 atom 41 (R=0.071) charge= 11.8563 magn= 3.3515 atom 42 (R=0.071) charge= 11.8534 magn= 3.3064 atom 43 (R=0.071) charge= 11.8587 magn= 3.4013 atom 44 (R=0.071) charge= 11.8522 magn= 3.3211 atom 45 (R=0.089) charge= 6.3964 magn= 0.0115 atom 46 (R=0.092) charge= 7.1722 magn= 0.0042 atom 47 (R=0.089) charge= 6.3969 magn= 0.0115 atom 48 (R=0.089) charge= 6.3967 magn= 0.0121 atom 49 (R=0.071) charge= 5.3458 magn= -0.0668 atom 50 (R=0.071) charge= 5.3511 magn= -0.0600 atom 51 (R=0.071) charge= 5.3514 magn= -0.0607 atom 52 (R=0.071) charge= 5.3509 magn= -0.0587 atom 53 (R=0.071) charge= 5.3491 magn= -0.0683 atom 54 (R=0.071) charge= 5.3440 magn= -0.0579 atom 55 (R=0.071) charge= 5.3429 magn= -0.0573 atom 56 (R=0.071) charge= 5.3532 magn= -0.0624 atom 57 (R=0.071) charge= 5.3353 magn= -0.0658 atom 58 (R=0.071) charge= 5.3448 magn= -0.0685 atom 59 (R=0.071) charge= 5.3470 magn= -0.0616 atom 60 (R=0.071) charge= 5.3544 magn= -0.0595 atom 61 (R=0.071) charge= 11.8549 magn= 3.3309 atom 62 (R=0.071) charge= 11.8666 magn= 3.4467 atom 63 (R=0.071) charge= 11.8619 magn= 3.3799 atom 64 (R=0.071) charge= 11.8539 magn= 3.3148 atom 65 (R=0.071) charge= 5.3496 magn= -0.0607 atom 66 (R=0.071) charge= 5.3486 magn= -0.0575 atom 67 (R=0.071) charge= 5.3544 magn= -0.0589 atom 68 (R=0.071) charge= 5.3457 magn= -0.0759 atom 69 (R=0.071) charge= 5.3390 magn= -0.0649 atom 70 (R=0.071) charge= 5.3397 magn= -0.0697 atom 71 (R=0.071) charge= 5.3407 magn= -0.0657 atom 72 (R=0.071) charge= 5.3515 magn= -0.0669 atom 73 (R=0.071) charge= 5.3528 magn= -0.0610 atom 74 (R=0.071) charge= 5.3502 magn= -0.0514 atom 75 (R=0.071) charge= 5.3455 magn= -0.0701 atom 76 (R=0.071) charge= 5.3493 magn= -0.0680 atom 77 (R=0.089) charge= 6.3965 magn= 0.0117 atom 78 (R=0.089) charge= 6.3977 magn= 0.0113 atom 79 (R=0.092) charge= 7.1712 magn= 0.0041 atom 80 (R=0.089) charge= 6.3953 magn= 0.0123 atom 81 (R=0.071) charge= 11.8568 magn= 3.3534 atom 82 (R=0.071) charge= 11.8537 magn= 3.3161 atom 83 (R=0.071) charge= 11.8553 magn= 3.3294 atom 84 (R=0.071) charge= 11.8645 magn= 3.4352 atom 85 (R=0.089) charge= 6.3970 magn= 0.0113 atom 86 (R=0.089) charge= 6.3964 magn= 0.0112 atom 87 (R=0.092) charge= 7.1722 magn= 0.0042 atom 88 (R=0.089) charge= 6.3951 magn= 0.0122 atom 89 (R=0.071) charge= 5.3513 magn= -0.0636 atom 90 (R=0.071) charge= 5.3559 magn= -0.0521 atom 91 (R=0.071) charge= 5.3475 magn= -0.0774 atom 92 (R=0.071) charge= 5.3513 magn= -0.0610 atom 93 (R=0.071) charge= 5.3528 magn= -0.0543 atom 94 (R=0.071) charge= 5.3505 magn= -0.0586 atom 95 (R=0.071) charge= 5.3365 magn= -0.0745 atom 96 (R=0.071) charge= 5.3505 magn= -0.0580 atom 97 (R=0.071) charge= 5.3434 magn= -0.0603 atom 98 (R=0.071) charge= 5.3433 magn= -0.0705 atom 99 (R=0.071) charge= 5.3448 magn= -0.0706 atom 100 (R=0.071) charge= 5.3415 magn= -0.0594 atom 101 (R=0.071) charge= 11.8523 magn= 3.3195 atom 102 (R=0.071) charge= 11.8606 magn= 3.4087 atom 103 (R=0.071) charge= 11.8586 magn= 3.3628 atom 104 (R=0.071) charge= 11.8497 magn= 3.2883 atom 105 (R=0.089) charge= 6.3958 magn= 0.0120 atom 106 (R=0.089) charge= 6.3928 magn= 0.0126 atom 107 (R=0.092) charge= 7.1732 magn= 0.0041 atom 108 (R=0.089) charge= 6.3940 magn= 0.0116 atom 109 (R=0.071) charge= 5.3531 magn= -0.0608 atom 110 (R=0.071) charge= 5.3379 magn= -0.0662 atom 111 (R=0.071) charge= 5.3528 magn= -0.0601 atom 112 (R=0.071) charge= 5.3511 magn= -0.0580 atom 113 (R=0.071) charge= 5.3490 magn= -0.0639 atom 114 (R=0.071) charge= 5.3535 magn= -0.0623 atom 115 (R=0.071) charge= 5.3465 magn= -0.0558 atom 116 (R=0.071) charge= 5.3421 magn= -0.0665 atom 117 (R=0.071) charge= 5.3483 magn= -0.0576 atom 118 (R=0.071) charge= 5.3398 magn= -0.0673 atom 119 (R=0.071) charge= 5.3490 magn= -0.0671 atom 120 (R=0.071) charge= 5.3461 magn= -0.0719 total cpu time spent up to now is 230.0 secs End of self-consistent calculation =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.42956 0.59000 5.01956 Atomic magnetic moment for atom 1 = 3.83956 SPIN 1 eigenvalues: 0.703 0.764 0.984 0.986 0.992 eigenvectors (columns): -0.013 -0.007 -0.777 0.575 -0.257 0.109 0.813 0.348 0.358 -0.278 0.797 -0.144 -0.043 -0.274 -0.517 0.429 -0.357 0.346 0.647 0.389 0.411 0.436 -0.393 -0.220 0.662 occupation matrix ns (before diag.): 0.985 0.003 0.003 0.001 0.000 0.003 0.836 0.002 0.050 -0.092 0.003 0.002 0.803 -0.110 -0.081 0.001 0.050 -0.110 0.907 -0.013 0.000 -0.092 -0.081 -0.013 0.898 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.183 0.196 eigenvectors (columns): 0.292 0.509 0.810 -0.008 -0.021 -0.382 -0.283 0.330 0.768 0.273 -0.429 0.396 -0.078 -0.300 0.750 0.301 -0.689 0.331 -0.393 0.413 0.703 0.171 -0.346 0.406 0.438 occupation matrix ns (before diag.): 0.072 -0.001 -0.001 -0.000 -0.003 -0.001 0.146 -0.001 -0.019 0.051 -0.001 -0.001 0.151 0.052 0.028 -0.000 -0.019 0.052 0.109 0.004 -0.003 0.051 0.028 0.004 0.112 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 4.36342 0.62924 4.99267 Atomic magnetic moment for atom 2 = 3.73418 SPIN 1 eigenvalues: 0.676 0.735 0.983 0.983 0.986 eigenvectors (columns): -0.022 -0.029 0.002 0.937 -0.347 0.798 -0.088 -0.042 0.221 0.552 0.068 0.816 -0.573 0.021 -0.020 -0.309 0.475 0.630 0.189 0.495 0.512 0.315 0.522 -0.192 -0.574 occupation matrix ns (before diag.): 0.983 0.004 0.006 0.001 0.006 0.004 0.787 0.001 0.087 -0.120 0.006 0.001 0.816 -0.090 -0.074 0.001 0.087 -0.090 0.898 0.010 0.006 -0.120 -0.074 0.010 0.879 SPIN 2 eigenvalues: 0.072 0.074 0.077 0.197 0.210 eigenvectors (columns): -0.290 -0.286 0.913 -0.020 -0.011 -0.509 0.304 -0.057 -0.008 0.803 0.231 0.467 0.237 0.820 -0.005 -0.645 -0.395 -0.321 0.498 -0.277 0.433 -0.672 -0.060 0.281 0.528 occupation matrix ns (before diag.): 0.076 -0.002 -0.001 -0.002 -0.001 -0.002 0.161 -0.001 -0.032 0.058 -0.001 -0.001 0.157 0.051 0.028 -0.002 -0.032 0.051 0.114 -0.002 -0.001 0.058 0.028 -0.002 0.121 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 4.40237 0.60445 5.00682 Atomic magnetic moment for atom 3 = 3.79791 SPIN 1 eigenvalues: 0.675 0.770 0.983 0.983 0.991 eigenvectors (columns): -0.035 -0.032 -0.232 -0.896 -0.375 0.705 0.391 -0.028 -0.257 0.532 -0.398 0.716 0.556 -0.138 -0.036 -0.527 0.239 -0.659 -0.018 0.480 0.256 0.526 -0.450 0.334 -0.587 occupation matrix ns (before diag.): 0.984 0.009 0.001 -0.006 0.008 0.009 0.800 0.027 0.097 -0.102 0.001 0.027 0.825 -0.101 -0.049 -0.006 0.097 -0.101 0.887 0.012 0.008 -0.102 -0.049 0.012 0.907 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.184 0.206 eigenvectors (columns): 0.125 0.712 0.691 -0.012 -0.020 0.395 0.277 -0.330 0.540 0.605 -0.420 0.314 -0.253 0.603 -0.545 0.776 -0.234 0.088 0.211 -0.540 -0.223 -0.513 0.585 0.548 0.211 occupation matrix ns (before diag.): 0.074 -0.004 0.000 0.001 0.001 -0.004 0.153 -0.007 -0.033 0.050 0.000 -0.007 0.152 0.055 0.021 0.001 -0.033 0.055 0.113 -0.001 0.001 0.050 0.021 -0.001 0.112 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 4.48848 0.55433 5.04281 Atomic magnetic moment for atom 4 = 3.93416 SPIN 1 eigenvalues: 0.734 0.782 0.986 0.991 0.995 eigenvectors (columns): -0.032 0.010 -0.267 -0.584 0.766 0.310 0.744 0.569 -0.103 0.124 0.713 -0.335 0.031 -0.510 -0.344 0.359 -0.466 0.387 0.481 0.522 0.515 0.341 -0.674 0.397 0.085 occupation matrix ns (before diag.): 0.993 0.002 0.006 0.006 0.003 0.002 0.849 -0.005 0.043 -0.092 0.006 -0.005 0.838 -0.099 -0.070 0.006 0.043 -0.099 0.913 -0.013 0.003 -0.092 -0.070 -0.013 0.897 SPIN 2 eigenvalues: 0.064 0.067 0.070 0.170 0.184 eigenvectors (columns): -0.634 0.680 -0.366 0.001 -0.029 0.322 0.052 -0.495 0.669 0.448 0.324 0.450 0.222 -0.464 0.654 -0.240 -0.518 -0.575 -0.487 0.325 -0.576 -0.251 0.491 0.315 0.515 occupation matrix ns (before diag.): 0.066 -0.000 -0.002 -0.001 -0.003 -0.000 0.137 0.002 -0.016 0.049 -0.002 0.002 0.139 0.048 0.025 -0.001 -0.016 0.048 0.104 0.003 -0.003 0.049 0.025 0.003 0.108 ------------------------ ATOM 21 ------------------------ Tr[ns( 21)] (up, down, total) = 4.40776 0.60651 5.01426 Atomic magnetic moment for atom 21 = 3.80125 SPIN 1 eigenvalues: 0.697 0.749 0.985 0.988 0.989 eigenvectors (columns): 0.002 -0.053 0.988 -0.085 0.121 -0.217 -0.805 -0.070 -0.527 -0.146 0.764 -0.226 0.072 0.181 -0.572 0.406 -0.407 -0.096 0.254 0.772 -0.452 -0.363 0.074 0.786 -0.203 occupation matrix ns (before diag.): 0.984 -0.010 -0.004 -0.005 -0.005 -0.010 0.819 0.005 -0.053 -0.098 -0.004 0.005 0.806 -0.113 0.081 -0.005 -0.053 -0.113 0.901 0.018 -0.005 -0.098 0.081 0.018 0.897 SPIN 2 eigenvalues: 0.070 0.072 0.076 0.187 0.201 eigenvectors (columns): -0.353 0.612 -0.707 0.040 0.005 -0.412 0.132 0.366 0.766 0.305 0.366 0.430 0.202 0.319 -0.734 -0.161 -0.651 -0.462 0.410 -0.411 0.739 0.011 -0.335 0.378 0.447 occupation matrix ns (before diag.): 0.074 0.003 0.001 0.003 0.003 0.003 0.152 -0.000 0.019 0.051 0.001 -0.000 0.153 0.054 -0.029 0.003 0.019 0.054 0.114 -0.005 0.003 0.051 -0.029 -0.005 0.114 ------------------------ ATOM 22 ------------------------ Tr[ns( 22)] (up, down, total) = 4.44820 0.57947 5.02767 Atomic magnetic moment for atom 22 = 3.86873 SPIN 1 eigenvalues: 0.727 0.755 0.985 0.988 0.992 eigenvectors (columns): 0.002 -0.010 0.168 0.057 0.984 -0.294 -0.755 0.571 -0.084 -0.099 0.721 -0.305 0.050 0.617 -0.049 0.363 -0.474 -0.510 -0.608 0.117 -0.511 -0.333 -0.619 0.488 0.075 occupation matrix ns (before diag.): 0.992 -0.002 -0.001 -0.001 0.000 -0.002 0.832 0.002 -0.055 -0.097 -0.001 0.002 0.830 -0.102 0.073 -0.001 -0.055 -0.102 0.901 0.011 0.000 -0.097 0.073 0.011 0.893 SPIN 2 eigenvalues: 0.067 0.070 0.071 0.182 0.189 eigenvectors (columns): 0.544 0.817 0.191 0.012 0.006 0.365 -0.156 -0.426 0.672 0.457 -0.346 0.319 -0.383 0.460 -0.648 0.184 -0.297 0.724 0.504 -0.315 -0.646 0.345 0.332 0.287 0.521 occupation matrix ns (before diag.): 0.069 0.001 0.001 0.000 0.002 0.001 0.145 -0.000 0.020 0.050 0.001 -0.000 0.144 0.050 -0.026 0.000 0.020 0.050 0.111 -0.003 0.002 0.050 -0.026 -0.003 0.111 ------------------------ ATOM 23 ------------------------ Tr[ns( 23)] (up, down, total) = 4.40408 0.60297 5.00705 Atomic magnetic moment for atom 23 = 3.80111 SPIN 1 eigenvalues: 0.687 0.760 0.983 0.986 0.988 eigenvectors (columns): -0.015 0.009 0.784 0.616 0.075 -0.801 0.187 -0.203 0.290 -0.445 0.177 0.778 0.312 -0.360 -0.369 -0.211 0.549 -0.183 0.126 0.778 -0.531 -0.242 0.461 -0.626 0.236 occupation matrix ns (before diag.): 0.984 -0.004 -0.002 -0.002 -0.003 -0.004 0.787 0.010 -0.075 -0.117 -0.002 0.010 0.840 -0.086 0.070 -0.002 -0.075 -0.086 0.906 -0.003 -0.003 -0.117 0.070 -0.003 0.888 SPIN 2 eigenvalues: 0.069 0.071 0.074 0.186 0.203 eigenvectors (columns): -0.289 0.536 0.793 -0.008 0.011 -0.488 -0.309 0.018 -0.128 0.806 0.261 -0.394 0.355 -0.797 -0.128 -0.003 0.666 -0.459 -0.562 0.174 0.781 0.139 0.185 0.181 0.551 occupation matrix ns (before diag.): 0.073 0.001 0.002 -0.000 0.001 0.001 0.158 -0.002 0.027 0.057 0.002 -0.002 0.146 0.048 -0.026 -0.000 0.027 0.048 0.112 0.001 0.001 0.057 -0.026 0.001 0.114 ------------------------ ATOM 24 ------------------------ Tr[ns( 24)] (up, down, total) = 4.40226 0.60470 5.00697 Atomic magnetic moment for atom 24 = 3.79756 SPIN 1 eigenvalues: 0.695 0.750 0.983 0.986 0.988 eigenvectors (columns): -0.040 0.025 -0.740 -0.670 -0.026 -0.769 -0.277 0.184 -0.147 -0.526 -0.277 0.761 0.376 -0.379 0.242 -0.471 0.337 -0.519 0.608 0.159 -0.329 -0.479 0.087 -0.125 0.799 occupation matrix ns (before diag.): 0.984 -0.007 -0.007 -0.008 -0.001 -0.007 0.796 -0.013 -0.083 -0.106 -0.007 -0.013 0.827 -0.098 0.060 -0.008 -0.083 -0.098 0.894 -0.007 -0.001 -0.106 0.060 -0.007 0.902 SPIN 2 eigenvalues: 0.068 0.073 0.074 0.187 0.202 eigenvectors (columns): -0.265 0.512 -0.816 -0.014 0.026 0.507 -0.130 -0.231 0.424 0.702 0.234 0.483 0.252 -0.688 0.419 -0.597 -0.534 -0.120 -0.325 0.489 -0.512 0.450 0.449 0.491 0.304 occupation matrix ns (before diag.): 0.074 0.003 0.002 0.002 -0.001 0.003 0.156 0.004 0.030 0.053 0.002 0.004 0.149 0.053 -0.021 0.002 0.030 0.053 0.114 -0.000 -0.001 0.053 -0.021 -0.000 0.111 ------------------------ ATOM 41 ------------------------ Tr[ns( 41)] (up, down, total) = 4.40735 0.59876 5.00611 Atomic magnetic moment for atom 41 = 3.80859 SPIN 1 eigenvalues: 0.686 0.766 0.983 0.985 0.988 eigenvectors (columns): -0.017 -0.049 -0.030 0.679 0.732 -0.126 0.803 -0.531 -0.161 0.178 0.779 0.091 -0.293 0.407 -0.366 0.536 -0.245 -0.139 -0.589 0.536 0.300 0.533 0.783 -0.035 0.108 occupation matrix ns (before diag.): 0.986 0.008 0.004 0.001 0.008 0.008 0.839 0.013 0.063 -0.082 0.004 0.013 0.802 -0.121 -0.080 0.001 0.063 -0.121 0.887 -0.019 0.008 -0.082 -0.080 -0.019 0.895 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.185 0.202 eigenvectors (columns): -0.408 0.761 -0.503 -0.041 -0.014 -0.070 -0.313 -0.484 0.814 0.019 -0.554 -0.187 0.150 -0.049 0.796 0.635 0.002 -0.507 -0.259 0.522 0.343 0.537 0.483 0.517 0.306 occupation matrix ns (before diag.): 0.071 -0.003 -0.002 0.002 -0.003 -0.003 0.147 -0.003 -0.022 0.048 -0.002 -0.003 0.153 0.057 0.030 0.002 -0.022 0.057 0.114 0.004 -0.003 0.048 0.030 0.004 0.114 ------------------------ ATOM 42 ------------------------ Tr[ns( 42)] (up, down, total) = 4.37101 0.62354 4.99455 Atomic magnetic moment for atom 42 = 3.74748 SPIN 1 eigenvalues: 0.671 0.748 0.983 0.983 0.987 eigenvectors (columns): 0.024 0.042 0.767 0.503 0.396 -0.656 -0.486 -0.338 0.410 0.226 0.503 -0.620 0.030 0.361 -0.481 0.543 -0.169 -0.363 -0.038 0.737 -0.143 -0.591 0.406 -0.669 0.135 occupation matrix ns (before diag.): 0.983 0.010 0.002 -0.001 0.007 0.010 0.793 0.032 0.093 -0.097 0.002 0.032 0.814 -0.111 -0.064 -0.001 0.093 -0.111 0.886 0.001 0.007 -0.097 -0.064 0.001 0.895 SPIN 2 eigenvalues: 0.071 0.073 0.076 0.194 0.210 eigenvectors (columns): -0.266 0.432 0.861 0.030 0.021 -0.478 0.227 -0.227 -0.550 -0.605 0.277 0.504 -0.161 -0.578 0.556 -0.672 -0.461 0.018 -0.208 0.541 0.416 -0.544 0.425 -0.565 -0.179 occupation matrix ns (before diag.): 0.075 -0.004 -0.001 0.000 -0.001 -0.004 0.159 -0.007 -0.032 0.052 -0.001 -0.007 0.156 0.056 0.025 0.000 -0.032 0.056 0.117 0.001 -0.001 0.052 0.025 0.001 0.116 ------------------------ ATOM 43 ------------------------ Tr[ns( 43)] (up, down, total) = 4.45465 0.57281 5.02746 Atomic magnetic moment for atom 43 = 3.88184 SPIN 1 eigenvalues: 0.715 0.773 0.985 0.989 0.992 eigenvectors (columns): 0.011 0.017 -0.153 0.023 0.988 -0.364 -0.697 -0.253 -0.563 -0.010 -0.705 0.383 0.531 -0.258 0.089 -0.282 0.525 -0.786 -0.112 -0.125 -0.539 -0.303 -0.115 0.777 -0.024 occupation matrix ns (before diag.): 0.992 0.004 0.001 -0.002 0.003 0.004 0.847 -0.012 0.050 -0.099 0.001 -0.012 0.821 -0.096 -0.079 -0.002 0.050 -0.096 0.906 -0.008 0.003 -0.099 -0.079 -0.008 0.889 SPIN 2 eigenvalues: 0.067 0.069 0.069 0.179 0.189 eigenvectors (columns): -0.760 0.650 0.031 -0.007 -0.011 0.386 0.465 0.023 0.671 0.430 0.012 0.049 -0.586 -0.451 0.671 0.215 0.216 0.754 -0.495 0.306 -0.477 -0.560 0.294 0.319 0.520 occupation matrix ns (before diag.): 0.068 -0.001 -0.001 0.000 -0.002 -0.001 0.140 0.001 -0.021 0.051 -0.001 0.001 0.145 0.049 0.026 0.000 -0.021 0.049 0.107 0.002 -0.002 0.051 0.026 0.002 0.112 ------------------------ ATOM 44 ------------------------ Tr[ns( 44)] (up, down, total) = 4.38678 0.61577 5.00255 Atomic magnetic moment for atom 44 = 3.77101 SPIN 1 eigenvalues: 0.683 0.747 0.983 0.985 0.988 eigenvectors (columns): -0.013 -0.015 -0.753 0.657 -0.036 0.793 -0.095 -0.156 -0.195 -0.548 0.071 0.825 0.322 0.375 -0.266 -0.291 0.475 -0.539 -0.619 -0.130 0.530 0.292 -0.124 -0.082 0.782 occupation matrix ns (before diag.): 0.984 0.003 0.004 -0.000 0.003 0.003 0.794 0.002 0.081 -0.122 0.004 0.002 0.822 -0.086 -0.069 -0.000 0.081 -0.086 0.906 0.013 0.003 -0.122 -0.069 0.013 0.881 SPIN 2 eigenvalues: 0.069 0.074 0.076 0.191 0.206 eigenvectors (columns): -0.329 0.614 -0.717 -0.016 -0.000 -0.539 -0.261 0.023 0.023 0.800 0.143 -0.375 -0.405 0.820 -0.038 -0.543 0.331 0.522 0.490 -0.288 0.534 0.552 0.221 0.293 0.526 occupation matrix ns (before diag.): 0.074 -0.001 -0.001 -0.003 -0.000 -0.001 0.157 -0.001 -0.030 0.058 -0.001 -0.001 0.153 0.048 0.025 -0.003 -0.030 0.048 0.112 -0.002 -0.000 0.058 0.025 -0.002 0.119 ------------------------ ATOM 61 ------------------------ Tr[ns( 61)] (up, down, total) = 4.38723 0.60866 4.99589 Atomic magnetic moment for atom 61 = 3.77857 SPIN 1 eigenvalues: 0.671 0.764 0.982 0.983 0.987 eigenvectors (columns): -0.004 0.021 -0.337 -0.860 0.382 -0.659 0.486 -0.482 0.068 -0.304 0.456 0.661 -0.209 0.304 0.468 -0.019 0.569 0.698 -0.364 -0.237 -0.597 -0.050 0.352 0.173 0.698 occupation matrix ns (before diag.): 0.983 -0.003 -0.002 -0.003 0.001 -0.003 0.796 0.023 -0.064 -0.118 -0.002 0.023 0.823 -0.080 0.093 -0.003 -0.064 -0.080 0.912 0.002 0.001 -0.118 0.093 0.002 0.873 SPIN 2 eigenvalues: 0.068 0.071 0.075 0.187 0.208 eigenvectors (columns): 0.291 0.604 0.742 -0.005 0.007 0.519 -0.264 0.002 -0.343 0.737 -0.218 -0.379 0.393 -0.739 -0.328 -0.104 0.645 -0.489 -0.577 0.038 -0.767 0.071 0.238 0.055 0.590 occupation matrix ns (before diag.): 0.073 0.000 0.002 -0.001 0.002 0.000 0.158 -0.003 0.027 0.059 0.002 -0.003 0.150 0.047 -0.031 -0.001 0.027 0.047 0.111 -0.001 0.002 0.059 -0.031 -0.001 0.117 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 4.48768 0.54789 5.03557 Atomic magnetic moment for atom 62 = 3.93979 SPIN 1 eigenvalues: 0.734 0.788 0.985 0.988 0.992 eigenvectors (columns): -0.005 0.026 0.167 -0.033 0.985 -0.302 0.741 -0.370 -0.471 0.026 -0.724 -0.309 0.467 -0.393 -0.088 -0.610 0.108 -0.235 0.747 0.059 0.112 0.586 0.750 0.253 -0.134 occupation matrix ns (before diag.): 0.992 -0.004 0.000 -0.001 -0.004 -0.004 0.855 -0.009 -0.063 -0.078 0.000 -0.009 0.835 -0.105 0.056 -0.001 -0.063 -0.105 0.891 0.005 -0.004 -0.078 0.056 0.005 0.915 SPIN 2 eigenvalues: 0.062 0.066 0.068 0.169 0.183 eigenvectors (columns): 0.610 0.743 0.274 -0.017 0.012 0.096 -0.287 0.506 -0.770 0.244 0.464 -0.294 -0.253 0.242 0.759 -0.624 0.497 0.011 -0.066 0.599 0.118 0.178 -0.778 -0.586 -0.075 occupation matrix ns (before diag.): 0.065 0.002 -0.001 0.003 0.000 0.002 0.135 0.002 0.023 0.043 -0.001 0.002 0.138 0.053 -0.021 0.003 0.023 0.053 0.107 -0.001 0.000 0.043 -0.021 -0.001 0.103 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 4.42826 0.58399 5.01225 Atomic magnetic moment for atom 63 = 3.84426 SPIN 1 eigenvalues: 0.692 0.781 0.983 0.985 0.988 eigenvectors (columns): -0.038 -0.023 -0.863 -0.502 -0.017 -0.656 -0.493 0.200 -0.256 -0.470 -0.481 0.637 -0.242 0.436 -0.338 -0.554 0.207 0.148 -0.248 0.753 -0.174 -0.555 -0.366 0.656 0.312 occupation matrix ns (before diag.): 0.983 -0.009 -0.003 -0.005 -0.005 -0.009 0.810 -0.028 -0.087 -0.090 -0.003 -0.028 0.835 -0.106 0.047 -0.005 -0.087 -0.106 0.888 -0.004 -0.005 -0.090 0.047 -0.004 0.913 SPIN 2 eigenvalues: 0.066 0.069 0.073 0.178 0.198 eigenvectors (columns): 0.004 0.821 0.571 0.010 0.031 -0.343 -0.279 0.362 0.578 0.582 -0.479 0.200 -0.304 -0.565 0.564 0.789 -0.103 0.116 -0.213 0.555 0.175 0.445 -0.661 0.548 0.183 occupation matrix ns (before diag.): 0.070 0.004 0.001 0.002 -0.000 0.004 0.149 0.006 0.029 0.048 0.001 0.006 0.145 0.054 -0.019 0.002 0.029 0.054 0.112 -0.000 -0.000 0.048 -0.019 -0.000 0.107 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 4.37642 0.61843 4.99485 Atomic magnetic moment for atom 64 = 3.75799 SPIN 1 eigenvalues: 0.677 0.747 0.983 0.983 0.987 eigenvectors (columns): 0.019 0.062 0.465 0.833 -0.294 0.346 0.750 0.417 -0.178 0.335 -0.699 0.367 0.195 -0.297 -0.501 -0.287 0.489 -0.660 0.426 0.249 0.556 0.245 -0.370 -0.071 -0.699 occupation matrix ns (before diag.): 0.982 -0.013 -0.001 -0.006 -0.006 -0.013 0.814 0.009 -0.056 -0.103 -0.001 0.009 0.803 -0.104 0.099 -0.006 -0.056 -0.104 0.902 0.020 -0.006 -0.103 0.099 0.020 0.876 SPIN 2 eigenvalues: 0.070 0.074 0.075 0.193 0.208 eigenvectors (columns): -0.477 -0.218 0.850 0.041 0.024 -0.437 -0.164 -0.333 0.695 0.434 0.270 -0.540 0.010 0.456 -0.654 0.023 0.793 0.202 0.487 -0.302 0.713 -0.068 0.355 0.265 0.540 occupation matrix ns (before diag.): 0.074 0.004 0.001 0.002 0.005 0.004 0.156 0.000 0.023 0.054 0.001 0.000 0.155 0.053 -0.034 0.002 0.023 0.053 0.114 -0.007 0.005 0.054 -0.034 -0.007 0.119 ------------------------ ATOM 81 ------------------------ Tr[ns( 81)] (up, down, total) = 4.40913 0.59794 5.00706 Atomic magnetic moment for atom 81 = 3.81119 SPIN 1 eigenvalues: 0.695 0.757 0.983 0.985 0.988 eigenvectors (columns): -0.022 -0.045 -0.852 -0.521 -0.002 0.722 0.373 -0.204 0.269 0.475 -0.385 0.710 -0.277 0.408 -0.324 -0.515 0.261 0.140 -0.233 0.770 0.256 0.535 0.369 -0.660 -0.277 occupation matrix ns (before diag.): 0.983 0.008 0.004 -0.000 0.008 0.008 0.803 0.020 0.087 -0.099 0.004 0.020 0.828 -0.100 -0.058 -0.000 0.087 -0.100 0.894 0.006 0.008 -0.099 -0.058 0.006 0.901 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.187 0.199 eigenvectors (columns): 0.018 -0.799 0.601 0.027 0.013 -0.321 -0.315 -0.372 -0.555 -0.592 0.483 -0.202 -0.269 -0.582 0.561 -0.808 0.048 0.085 -0.200 0.546 0.105 0.468 0.649 -0.559 -0.191 occupation matrix ns (before diag.): 0.072 -0.003 -0.001 0.000 -0.001 -0.003 0.152 -0.004 -0.029 0.050 -0.001 -0.004 0.150 0.054 0.023 0.000 -0.029 0.054 0.112 -0.000 -0.001 0.050 0.023 -0.000 0.113 ------------------------ ATOM 82 ------------------------ Tr[ns( 82)] (up, down, total) = 4.37734 0.61766 4.99499 Atomic magnetic moment for atom 82 = 3.75968 SPIN 1 eigenvalues: 0.696 0.729 0.983 0.983 0.987 eigenvectors (columns): -0.033 -0.002 0.692 0.619 0.370 0.694 -0.410 -0.398 0.277 0.339 0.368 0.723 0.067 -0.336 0.473 -0.077 0.547 -0.454 0.654 -0.248 0.613 0.098 0.391 0.003 -0.680 occupation matrix ns (before diag.): 0.983 0.007 0.005 -0.001 0.005 0.007 0.802 0.003 0.072 -0.112 0.005 0.003 0.812 -0.093 -0.084 -0.001 0.072 -0.093 0.905 0.001 0.005 -0.112 -0.084 0.001 0.875 SPIN 2 eigenvalues: 0.070 0.072 0.075 0.195 0.204 eigenvectors (columns): 0.030 0.716 -0.697 -0.014 -0.025 0.591 0.001 0.004 -0.225 0.774 0.050 -0.395 -0.426 0.789 0.194 0.361 0.513 0.535 0.553 -0.119 -0.719 0.262 0.214 0.147 0.590 occupation matrix ns (before diag.): 0.074 -0.002 -0.001 -0.002 -0.003 -0.002 0.157 -0.002 -0.028 0.057 -0.001 -0.002 0.154 0.050 0.029 -0.002 -0.028 0.050 0.112 0.002 -0.003 0.057 0.029 0.002 0.120 ------------------------ ATOM 83 ------------------------ Tr[ns( 83)] (up, down, total) = 4.38661 0.61011 4.99673 Atomic magnetic moment for atom 83 = 3.77650 SPIN 1 eigenvalues: 0.701 0.733 0.983 0.983 0.987 eigenvectors (columns): -0.027 -0.010 -0.834 0.425 0.350 0.249 0.766 0.314 0.373 0.337 0.760 -0.286 0.000 -0.345 0.470 0.313 -0.467 0.270 0.742 -0.246 0.511 0.338 -0.363 -0.101 -0.695 occupation matrix ns (before diag.): 0.983 0.004 0.006 0.001 0.004 0.004 0.819 0.002 0.067 -0.101 0.006 0.002 0.801 -0.101 -0.086 0.001 0.067 -0.101 0.901 -0.005 0.004 -0.101 -0.086 -0.005 0.883 SPIN 2 eigenvalues: 0.070 0.071 0.073 0.194 0.201 eigenvectors (columns): -0.306 0.311 -0.899 -0.001 -0.026 0.541 0.200 -0.128 0.665 0.458 0.171 -0.500 -0.249 -0.485 0.651 0.159 0.780 0.209 -0.504 0.262 -0.748 0.069 0.262 0.262 0.546 occupation matrix ns (before diag.): 0.073 -0.001 -0.002 -0.001 -0.002 -0.001 0.153 -0.001 -0.026 0.054 -0.002 -0.001 0.155 0.052 0.030 -0.001 -0.026 0.052 0.112 0.002 -0.002 0.054 0.030 0.002 0.118 ------------------------ ATOM 84 ------------------------ Tr[ns( 84)] (up, down, total) = 4.47927 0.55434 5.03361 Atomic magnetic moment for atom 84 = 3.92493 SPIN 1 eigenvalues: 0.748 0.766 0.985 0.988 0.992 eigenvectors (columns): 0.024 0.037 0.159 0.022 0.986 -0.741 -0.304 0.372 -0.469 -0.020 0.311 -0.724 0.488 0.369 -0.067 0.487 -0.357 -0.265 -0.750 0.061 -0.342 -0.504 -0.726 0.286 0.138 occupation matrix ns (before diag.): 0.992 0.007 0.004 0.000 0.007 0.007 0.835 0.006 0.063 -0.094 0.004 0.006 0.848 -0.094 -0.055 0.000 0.063 -0.094 0.903 -0.001 0.007 -0.094 -0.055 -0.001 0.902 SPIN 2 eigenvalues: 0.065 0.066 0.068 0.176 0.179 eigenvectors (columns): -0.603 -0.783 -0.149 0.029 0.008 0.141 -0.238 0.527 -0.643 -0.483 -0.452 0.286 0.267 -0.473 0.647 0.641 -0.487 -0.032 -0.138 0.576 0.029 0.105 -0.793 -0.586 -0.127 occupation matrix ns (before diag.): 0.066 -0.003 -0.001 0.000 -0.002 -0.003 0.139 -0.002 -0.022 0.048 -0.001 -0.002 0.138 0.050 0.021 0.000 -0.022 0.050 0.105 0.001 -0.002 0.048 0.021 0.001 0.107 ------------------------ ATOM 101 ------------------------ Tr[ns(101)] (up, down, total) = 4.38572 0.61695 5.00267 Atomic magnetic moment for atom 101 = 3.76877 SPIN 1 eigenvalues: 0.683 0.746 0.984 0.985 0.988 eigenvectors (columns): 0.015 0.030 -0.818 0.575 0.008 0.623 0.525 0.156 0.187 -0.526 -0.507 0.631 0.311 0.419 0.270 -0.050 0.569 -0.451 -0.672 0.138 0.593 0.034 0.084 0.091 0.795 occupation matrix ns (before diag.): 0.984 -0.006 -0.002 -0.004 -0.003 -0.006 0.802 0.016 -0.062 -0.117 -0.002 0.016 0.812 -0.093 0.086 -0.004 -0.062 -0.093 0.907 0.005 -0.003 -0.117 0.086 0.005 0.880 SPIN 2 eigenvalues: 0.070 0.073 0.076 0.192 0.206 eigenvectors (columns): 0.280 0.647 -0.709 0.010 0.012 0.543 -0.215 0.037 0.389 0.711 -0.151 -0.389 -0.410 0.719 -0.375 -0.177 0.620 0.503 0.575 -0.018 -0.756 0.017 -0.273 0.005 0.595 occupation matrix ns (before diag.): 0.074 0.001 0.001 0.000 0.002 0.001 0.157 -0.002 0.025 0.057 0.001 -0.002 0.153 0.049 -0.029 0.000 0.025 0.049 0.113 -0.002 0.002 0.057 -0.029 -0.002 0.119 ------------------------ ATOM 102 ------------------------ Tr[ns(102)] (up, down, total) = 4.46040 0.56924 5.02964 Atomic magnetic moment for atom 102 = 3.89116 SPIN 1 eigenvalues: 0.741 0.754 0.985 0.988 0.992 eigenvectors (columns): 0.005 0.038 0.158 -0.016 0.987 0.604 0.517 -0.257 -0.549 0.009 -0.510 0.607 -0.543 0.266 0.071 -0.083 0.597 0.778 0.105 -0.145 0.607 0.077 -0.096 0.785 0.022 occupation matrix ns (before diag.): 0.992 -0.005 -0.004 -0.006 -0.001 -0.005 0.835 0.002 -0.060 -0.100 -0.004 0.002 0.836 -0.094 0.066 -0.006 -0.060 -0.094 0.901 0.002 -0.001 -0.100 0.066 0.002 0.896 SPIN 2 eigenvalues: 0.066 0.068 0.070 0.181 0.184 eigenvectors (columns): -0.556 0.826 -0.088 0.007 -0.020 0.487 0.295 -0.170 -0.344 -0.727 0.109 0.120 0.577 0.719 -0.352 -0.402 -0.350 -0.605 0.383 -0.451 -0.529 -0.307 0.515 -0.467 -0.378 occupation matrix ns (before diag.): 0.068 0.002 0.001 0.001 -0.000 0.002 0.142 0.002 0.024 0.050 0.001 0.002 0.141 0.049 -0.022 0.001 0.024 0.049 0.109 -0.001 -0.000 0.050 -0.022 -0.001 0.109 ------------------------ ATOM 103 ------------------------ Tr[ns(103)] (up, down, total) = 4.41627 0.59290 5.00918 Atomic magnetic moment for atom 103 = 3.82337 SPIN 1 eigenvalues: 0.689 0.771 0.983 0.985 0.988 eigenvectors (columns): 0.030 0.009 -0.002 0.650 0.760 0.548 0.605 -0.530 0.157 -0.164 0.585 -0.523 0.250 0.423 -0.378 0.595 -0.086 0.187 -0.601 0.492 0.043 0.594 0.788 0.115 -0.106 occupation matrix ns (before diag.): 0.987 -0.006 -0.005 -0.004 -0.002 -0.006 0.817 -0.027 -0.086 -0.083 -0.005 -0.027 0.825 -0.114 0.059 -0.004 -0.086 -0.114 0.879 0.003 -0.002 -0.083 0.059 0.003 0.908 SPIN 2 eigenvalues: 0.068 0.070 0.073 0.182 0.201 eigenvectors (columns): -0.509 -0.488 -0.708 -0.010 -0.028 -0.066 0.500 -0.270 -0.673 -0.470 -0.512 0.100 0.318 0.451 -0.651 0.660 -0.421 -0.162 0.102 -0.592 -0.198 -0.570 0.546 -0.577 -0.064 occupation matrix ns (before diag.): 0.071 0.003 0.001 0.003 -0.001 0.003 0.150 0.005 0.029 0.047 0.001 0.005 0.148 0.056 -0.023 0.003 0.029 0.056 0.116 -0.002 -0.001 0.047 -0.023 -0.002 0.109 ------------------------ ATOM 104 ------------------------ Tr[ns(104)] (up, down, total) = 4.35837 0.63299 4.99136 Atomic magnetic moment for atom 104 = 3.72539 SPIN 1 eigenvalues: 0.684 0.722 0.983 0.983 0.987 eigenvectors (columns): 0.001 -0.040 0.815 -0.404 -0.414 -0.009 -0.832 -0.164 -0.479 0.226 0.787 -0.025 0.327 0.153 0.500 0.475 -0.337 -0.224 0.316 -0.715 -0.394 -0.438 0.390 0.696 0.130 occupation matrix ns (before diag.): 0.983 -0.009 -0.001 -0.003 -0.005 -0.009 0.803 -0.003 -0.073 -0.096 -0.001 -0.003 0.798 -0.115 0.090 -0.003 -0.073 -0.115 0.888 0.017 -0.005 -0.096 0.090 0.017 0.886 SPIN 2 eigenvalues: 0.072 0.074 0.077 0.200 0.210 eigenvectors (columns): -0.151 0.550 -0.820 0.037 0.004 -0.306 0.348 0.327 0.798 0.203 0.512 0.302 0.114 0.214 -0.767 -0.373 -0.633 -0.341 0.385 -0.442 0.694 -0.290 -0.302 0.409 0.419 occupation matrix ns (before diag.): 0.076 0.003 0.001 0.002 0.003 0.003 0.160 0.001 0.026 0.053 0.001 0.001 0.159 0.056 -0.033 0.002 0.026 0.056 0.119 -0.004 0.003 0.053 -0.033 -0.004 0.118 Number of occupied Hubbard levels = 120.2523 ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 51403 PWs) bands (ev): -70.1312 -70.1088 -70.0889 -70.0828 -70.0815 -70.0722 -70.0615 -70.0587 -70.0529 -70.0388 -70.0231 -70.0210 -70.0089 -70.0066 -70.0035 -70.0000 -69.9577 -69.9542 -69.9286 -69.9274 -69.9064 -69.8741 -69.8472 -69.8279 -38.8353 -38.8190 -38.8170 -38.8159 -38.8069 -38.8058 -38.7947 -38.7871 -38.7855 -38.7852 -38.7838 -38.7815 -38.7777 -38.7762 -38.7722 -38.7701 -38.7696 -38.7615 -38.7591 -38.7579 -38.7541 -38.7525 -38.7512 -38.7491 -38.7437 -38.7422 -38.7395 -38.7364 -38.7318 -38.7290 -38.7259 -38.7252 -38.7240 -38.7191 -38.7184 -38.7174 -38.7080 -38.7064 -38.7031 -38.7019 -38.7017 -38.6966 -38.6924 -38.6918 -38.6917 -38.6857 -38.6816 -38.6793 -38.6745 -38.6724 -38.6531 -38.6475 -38.6411 -38.6333 -38.6327 -38.6317 -38.6278 -38.6252 -38.6171 -38.6151 -38.6014 -38.6011 -38.5914 -38.5847 -38.5709 -38.5634 -38.5593 -38.5455 -38.5361 -38.5360 -38.5247 -38.5176 -21.5204 -21.5077 -21.4794 -21.4733 -21.4725 -21.4617 -21.4412 -19.4364 -19.4180 -19.4079 -19.3971 -19.3959 -19.3871 -19.3858 -19.3809 -19.3722 -19.3650 -19.3606 -19.3592 -19.3553 -19.3447 -19.3423 -19.3363 -19.3148 -6.9847 -6.9707 -6.9523 -6.7637 -6.7282 -6.6941 -6.6497 -6.6408 -6.6019 -6.5397 -6.5320 -6.4825 -6.4427 -6.4398 -6.4150 -6.3922 -6.3557 -6.3499 -6.2236 -6.1970 -6.1545 -6.1167 -6.1020 -6.0986 -6.0846 -6.0449 -6.0406 -6.0177 -5.9964 -5.9844 -5.9746 -5.9431 -5.9220 -5.9184 -5.9114 -5.8363 -5.7934 -5.7814 -5.7509 -5.7154 -5.6992 -5.6841 -5.6684 -5.6558 -5.6485 -5.6268 -5.6103 -5.5862 -5.5763 -5.5631 -5.5500 -5.5327 -5.5253 -5.5141 -5.5106 -5.5028 -5.4867 -5.4849 -5.4658 -5.4614 -5.4390 -5.4320 -5.4261 -5.4205 -5.4140 -5.3744 -5.3533 -5.3383 -5.3294 -5.3146 -5.2924 -5.2025 -3.7041 -3.5338 -3.5199 -3.5096 -3.4991 -3.4846 -3.4578 -3.4410 -3.4225 -3.4063 -3.3844 -3.3757 -3.3630 -3.3629 -3.3412 -3.3219 -3.3113 -3.2993 -3.2674 -3.2627 -3.2361 -3.2010 -3.0794 -3.0716 -3.0591 -3.0290 -3.0097 -2.9685 -2.9482 -2.9439 -2.9411 -2.9197 -2.9052 -2.8652 -2.8434 -2.8279 -2.8262 -2.8181 -2.8128 -2.7946 -2.7771 -2.7628 -2.7587 -2.7262 -2.7231 -2.6970 -2.6783 -2.6661 -2.6241 -2.6095 -2.5815 -2.5631 -2.5484 -2.5290 -2.5225 -2.4919 -2.4793 -2.4692 -2.4623 -2.4538 -2.4261 -2.4100 -2.3952 -2.3890 -2.3648 -2.3611 -2.3354 -2.3188 -2.2906 -2.2198 -2.1925 -2.1658 5.2871 5.2914 5.2958 5.3551 5.4076 5.4237 5.4501 5.4949 5.5025 5.5054 5.5973 5.6142 5.6340 5.6380 5.6591 5.6685 5.6781 5.6796 5.6874 5.6900 5.6946 5.7407 5.7447 5.7708 5.7906 5.8073 5.8105 5.8261 5.8465 5.9614 5.9726 5.9766 5.9830 5.9852 6.0029 6.0119 6.0162 6.0183 6.0198 6.0270 6.0313 6.0320 6.0347 6.0403 6.0422 6.0630 6.0729 6.0911 6.1047 6.1077 6.1195 6.1282 6.1320 6.1353 6.1616 6.1741 6.1831 6.1914 6.1979 6.2115 6.2179 6.2387 6.2620 6.2890 6.2949 6.3140 6.3299 6.3376 6.3461 6.3526 6.3634 6.3676 6.3746 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10.6194 10.6426 10.6781 14.3829 14.4397 14.4495 14.4777 14.4807 14.4972 14.8027 14.8157 14.8413 14.8478 14.8595 14.8716 14.8836 14.8945 14.9014 14.9083 14.9156 14.9389 14.9868 14.9955 15.0160 15.0196 15.0298 15.0434 15.0730 15.0897 15.1063 15.1081 15.1365 15.1577 15.1627 15.1728 15.1844 15.1867 15.1986 15.2059 15.2207 15.2232 15.2331 15.2443 15.2532 15.2669 15.2757 15.2831 15.2961 15.3046 15.3087 15.3157 15.3260 15.3287 15.3341 15.3427 15.3507 15.3583 15.3617 15.3652 15.3719 15.3802 15.3905 15.3941 15.4005 15.4101 15.4160 15.4205 15.4289 15.4320 15.4425 15.4516 15.4536 15.4594 15.4659 15.4673 15.4711 15.4743 15.4809 15.4860 15.4952 15.4974 15.5002 15.5073 15.5098 15.5116 15.5255 15.5260 15.5284 15.5340 15.5380 15.5394 15.5439 15.5503 15.5567 15.5595 15.5697 15.5739 15.5788 15.5903 15.5909 15.5946 15.6009 15.6026 15.6067 15.6083 15.6145 15.6157 15.6216 15.6254 15.6277 15.6287 15.6341 15.6359 15.6388 15.6441 15.6500 15.6527 15.6587 15.6660 15.6672 15.6734 15.6784 15.6804 15.6817 15.6848 15.6908 15.6944 15.6950 15.6974 15.7018 15.7042 15.7073 15.7118 15.7148 15.7170 15.7202 15.7221 15.7239 15.7269 15.7322 15.7349 15.7368 15.7382 15.7398 15.7428 15.7478 15.7486 15.7523 15.7561 15.7584 15.7630 15.7651 15.7684 k =-0.0001-0.5837-0.0003 ( 51370 PWs) bands (ev): -65.7647 -65.7329 -65.6993 -65.6820 -65.6786 -65.6519 -65.6514 -65.6435 -65.6398 -65.5902 -65.5870 -65.5806 -65.5716 -65.5638 -65.5552 -65.5403 -65.4794 -65.4725 -65.4282 -65.4133 -65.3829 -65.3164 -65.2748 -65.2670 -34.6134 -34.5955 -34.5886 -34.5699 -34.5691 -34.5608 -34.5589 -34.5459 -34.5261 -34.5226 -34.5224 -34.5136 -34.5131 -34.5090 -34.5021 -34.4875 -34.4840 -34.4785 -34.4717 -34.4620 -34.4533 -34.4488 -34.4477 -34.4420 -34.4347 -34.4200 -34.4188 -34.4141 -34.4121 -34.4086 -34.4075 -34.4053 -34.4025 -34.3992 -34.3986 -34.3805 -34.3755 -34.3669 -34.3649 -34.3597 -34.3560 -34.3489 -34.3466 -34.3394 -34.3278 -34.3026 -34.2993 -34.2992 -34.2968 -34.2965 -34.2916 -34.2837 -34.2639 -34.2529 -34.2439 -34.2371 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10.4621 10.4757 10.4829 10.4908 10.5267 10.5308 10.5512 10.5792 14.5308 14.5683 14.5963 14.6020 14.6960 14.7042 14.7174 14.7230 14.7330 14.7383 14.7569 14.8185 14.8845 14.8948 14.9446 14.9518 14.9729 14.9975 15.0047 15.0346 15.0457 15.0512 15.0557 15.0688 15.0792 15.0875 15.1094 15.1130 15.1329 15.1339 15.1657 15.1671 15.1753 15.1839 15.1959 15.2060 15.2088 15.2186 15.2274 15.2420 15.2529 15.2545 15.2705 15.2765 15.2887 15.3012 15.3040 15.3155 15.3180 15.3213 15.3309 15.3378 15.3442 15.3512 15.3570 15.3594 15.3642 15.3733 15.3804 15.3852 15.3896 15.3988 15.4013 15.4085 15.4147 15.4206 15.4265 15.4298 15.4380 15.4407 15.4516 15.4535 15.4606 15.4659 15.4678 15.4724 15.4808 15.4856 15.4912 15.4974 15.4991 15.5098 15.5140 15.5231 15.5273 15.5367 15.5454 15.5487 15.5527 15.5570 15.5577 15.5626 15.5659 15.5750 15.5803 15.5838 15.5851 15.5902 15.5928 15.6010 15.6046 15.6090 15.6120 15.6171 15.6195 15.6207 15.6275 15.6323 15.6357 15.6394 15.6434 15.6450 15.6460 15.6499 15.6530 15.6567 15.6650 15.6681 15.6707 15.6726 15.6775 15.6785 15.6803 15.6835 15.6861 15.6903 15.6951 15.6959 15.6986 15.7004 15.7038 15.7068 15.7096 15.7128 15.7150 15.7182 15.7242 15.7265 15.7274 15.7306 15.7333 15.7383 15.7395 15.7451 15.7462 15.7482 15.7514 15.7551 15.7597 15.7609 k = 0.5046-0.2917-0.0002 ( 51370 PWs) bands (ev): -65.7647 -65.7329 -65.6993 -65.6820 -65.6786 -65.6519 -65.6514 -65.6435 -65.6398 -65.5902 -65.5870 -65.5806 -65.5716 -65.5638 -65.5552 -65.5403 -65.4794 -65.4725 -65.4282 -65.4133 -65.3829 -65.3164 -65.2748 -65.2670 -34.6134 -34.5955 -34.5886 -34.5699 -34.5691 -34.5608 -34.5589 -34.5459 -34.5261 -34.5226 -34.5223 -34.5137 -34.5131 -34.5090 -34.5021 -34.4875 -34.4840 -34.4785 -34.4717 -34.4620 -34.4533 -34.4488 -34.4477 -34.4420 -34.4347 -34.4200 -34.4188 -34.4141 -34.4121 -34.4086 -34.4075 -34.4053 -34.4025 -34.3992 -34.3986 -34.3805 -34.3755 -34.3669 -34.3649 -34.3597 -34.3560 -34.3489 -34.3466 -34.3394 -34.3278 -34.3026 -34.2993 -34.2992 -34.2968 -34.2965 -34.2916 -34.2837 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7.7278 7.7306 7.7386 7.7391 7.7573 7.7606 7.7782 7.7789 7.7850 7.7992 7.8049 7.8179 7.8216 7.8250 7.8619 7.8895 7.9030 7.9114 7.9256 7.9484 7.9609 8.0026 8.0257 8.0576 8.0780 8.1025 8.1518 8.1797 8.2096 8.2315 8.2811 8.2868 8.2986 8.3190 8.3577 8.3643 8.3794 8.3922 8.4252 8.4444 8.4754 8.4945 8.5149 8.5533 8.5807 8.5837 8.6148 8.6244 8.6534 8.6877 8.6886 8.6943 8.7171 8.7437 8.8114 8.8670 8.8813 8.8914 8.9224 8.9262 8.9588 8.9721 8.9871 9.0153 9.0439 9.0742 9.0792 9.1052 9.1179 9.1368 9.1506 9.1819 9.2167 9.2325 9.2585 9.2683 9.2763 9.3232 9.3414 9.3663 9.3961 9.4060 9.4262 9.4430 9.4527 9.4730 9.5067 9.5152 9.5644 9.5974 9.6134 9.6258 9.6356 9.6507 9.6841 9.7203 9.7307 9.7366 9.7547 9.7611 9.7799 9.7864 9.7940 9.8078 9.8169 9.8236 9.8315 9.8548 9.8656 9.8790 9.8884 9.9092 9.9113 9.9174 9.9276 9.9343 9.9619 9.9642 9.9726 9.9853 9.9997 10.0143 10.0327 10.0335 10.0443 10.0585 10.0639 10.0946 10.1119 10.1267 10.1427 10.1731 10.2110 10.2608 10.2747 10.2868 10.2977 10.2996 10.3179 10.3469 10.3663 10.3907 10.4053 10.4451 10.4546 10.4658 10.4769 10.4894 10.5245 10.5281 10.5569 10.5721 14.5369 14.5644 14.6157 14.6238 14.6763 14.6883 14.6972 14.7110 14.7338 14.7558 14.7886 14.7955 14.8593 14.8891 14.9068 14.9578 14.9819 14.9916 15.0072 15.0175 15.0399 15.0432 15.0515 15.0671 15.0827 15.0911 15.1088 15.1345 15.1401 15.1464 15.1646 15.1743 15.1879 15.1919 15.2035 15.2094 15.2186 15.2281 15.2344 15.2412 15.2568 15.2621 15.2704 15.2744 15.2842 15.2873 15.2938 15.3074 15.3102 15.3175 15.3293 15.3381 15.3406 15.3466 15.3523 15.3578 15.3642 15.3722 15.3754 15.3807 15.3874 15.3929 15.3972 15.4046 15.4102 15.4163 15.4248 15.4289 15.4396 15.4464 15.4519 15.4533 15.4645 15.4680 15.4720 15.4761 15.4819 15.4888 15.4935 15.4947 15.5050 15.5209 15.5249 15.5304 15.5363 15.5395 15.5451 15.5526 15.5533 15.5576 15.5611 15.5702 15.5722 15.5743 15.5773 15.5823 15.5841 15.5888 15.5911 15.5956 15.6012 15.6084 15.6138 15.6195 15.6239 15.6274 15.6323 15.6345 15.6374 15.6394 15.6397 15.6437 15.6478 15.6502 15.6546 15.6572 15.6592 15.6628 15.6691 15.6696 15.6752 15.6788 15.6812 15.6832 15.6844 15.6871 15.6930 15.6970 15.7014 15.7032 15.7054 15.7099 15.7100 15.7153 15.7178 15.7225 15.7234 15.7266 15.7288 15.7321 15.7334 15.7374 15.7403 15.7426 15.7459 15.7471 15.7546 15.7555 15.7587 15.7657 k =-0.5047-0.2920-0.0001 ( 51370 PWs) bands (ev): -65.7647 -65.7329 -65.6993 -65.6820 -65.6786 -65.6519 -65.6514 -65.6435 -65.6398 -65.5902 -65.5870 -65.5806 -65.5716 -65.5638 -65.5552 -65.5403 -65.4794 -65.4725 -65.4282 -65.4133 -65.3829 -65.3164 -65.2748 -65.2670 -34.6134 -34.5955 -34.5886 -34.5699 -34.5691 -34.5608 -34.5589 -34.5459 -34.5261 -34.5226 -34.5223 -34.5136 -34.5131 -34.5090 -34.5021 -34.4875 -34.4840 -34.4785 -34.4717 -34.4620 -34.4533 -34.4488 -34.4477 -34.4420 -34.4347 -34.4200 -34.4188 -34.4141 -34.4121 -34.4086 -34.4075 -34.4053 -34.4025 -34.3992 -34.3986 -34.3805 -34.3756 -34.3669 -34.3649 -34.3597 -34.3560 -34.3489 -34.3466 -34.3394 -34.3278 -34.3026 -34.2993 -34.2992 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-5.1997 -3.6477 -3.5572 -3.5298 -3.4987 -3.4928 -3.4598 -3.4508 -3.4216 -3.4047 -3.3903 -3.3663 -3.3556 -3.3487 -3.3423 -3.3150 -3.3091 -3.2985 -3.2750 -3.2427 -3.2331 -3.2229 -3.1735 -3.1106 -3.0305 -3.0248 -3.0094 -2.9964 -2.9537 -2.9179 -2.9130 -2.8891 -2.8702 -2.8540 -2.8432 -2.8344 -2.8019 -2.7988 -2.7933 -2.7787 -2.7427 -2.7294 -2.6975 -2.6816 -2.6645 -2.6569 -2.6383 -2.6232 -2.6209 -2.6057 -2.5907 -2.5845 -2.5799 -2.5687 -2.5530 -2.5264 -2.5193 -2.5150 -2.5024 -2.4752 -2.4485 -2.4382 -2.4349 -2.4269 -2.3963 -2.3759 -2.3661 -2.3490 -2.3321 -2.3145 -2.2993 -2.2804 -2.2313 5.7840 5.8435 6.1613 6.1778 6.1955 6.2102 6.2367 6.2399 6.2789 6.3063 6.3317 6.3746 6.5543 6.5690 6.5913 6.6104 6.6540 6.6776 6.7886 6.7983 6.8939 6.9575 7.0981 7.1155 7.1855 7.2029 7.2454 7.3035 7.3151 7.3239 7.4019 7.4129 7.4187 7.4435 7.4535 7.4667 7.4728 7.4873 7.5024 7.5122 7.5268 7.5310 7.5451 7.5515 7.5623 7.5703 7.5756 7.5897 7.6001 7.6046 7.6155 7.6248 7.6297 7.6402 7.6445 7.6571 7.6609 7.6707 7.6796 7.6871 7.6917 7.7005 7.7117 7.7233 7.7285 7.7359 7.7407 7.7446 7.7564 7.7658 7.7718 7.7810 7.7889 7.7974 7.8074 7.8138 7.8185 7.8355 7.8510 7.8975 7.9129 7.9152 7.9539 7.9575 7.9934 8.0044 8.0157 8.0477 8.0718 8.0886 8.1380 8.1726 8.1888 8.2184 8.2810 8.2889 8.3013 8.3113 8.3518 8.3666 8.3761 8.3931 8.4300 8.4546 8.4690 8.5010 8.5068 8.5492 8.5546 8.5733 8.6083 8.6315 8.6492 8.6615 8.6866 8.6886 8.7198 8.7405 8.8071 8.8751 8.8982 8.9016 8.9102 8.9418 8.9532 8.9628 8.9920 9.0196 9.0539 9.0712 9.0807 9.0941 9.1439 9.1526 9.1688 9.1860 9.2019 9.2167 9.2238 9.2716 9.2827 9.3343 9.3478 9.3670 9.3999 9.4176 9.4287 9.4348 9.4676 9.4763 9.5074 9.5109 9.5728 9.5938 9.6129 9.6258 9.6382 9.6681 9.6851 9.7190 9.7295 9.7439 9.7593 9.7725 9.7813 9.7896 9.8052 9.8193 9.8250 9.8295 9.8414 9.8477 9.8506 9.8646 9.8825 9.9045 9.9126 9.9204 9.9270 9.9434 9.9530 9.9584 9.9628 9.9668 9.9957 9.9985 10.0126 10.0197 10.0434 10.0497 10.0640 10.0807 10.0997 10.1216 10.1414 10.1871 10.2139 10.2672 10.2803 10.2819 10.2942 10.3080 10.3165 10.3254 10.3760 10.3930 10.4085 10.4477 10.4572 10.4697 10.4874 10.5009 10.5276 10.5313 10.5457 10.5755 14.5359 14.5704 14.5935 14.6066 14.6966 14.7016 14.7126 14.7197 14.7252 14.7462 14.7598 14.8128 14.8675 14.9006 14.9176 14.9706 14.9779 15.0060 15.0114 15.0190 15.0348 15.0485 15.0540 15.0684 15.0814 15.0847 15.1005 15.1200 15.1282 15.1465 15.1658 15.1675 15.1696 15.1842 15.1947 15.2005 15.2172 15.2206 15.2379 15.2430 15.2518 15.2570 15.2789 15.2835 15.2863 15.2967 15.2988 15.3043 15.3138 15.3173 15.3310 15.3409 15.3437 15.3465 15.3517 15.3599 15.3702 15.3735 15.3798 15.3807 15.3844 15.3924 15.3957 15.4008 15.4163 15.4216 15.4280 15.4326 15.4382 15.4453 15.4501 15.4550 15.4678 15.4686 15.4758 15.4787 15.4870 15.4893 15.4918 15.4995 15.5042 15.5123 15.5201 15.5273 15.5334 15.5413 15.5432 15.5464 15.5466 15.5557 15.5608 15.5645 15.5720 15.5777 15.5804 15.5828 15.5880 15.5894 15.5911 15.5972 15.6011 15.6056 15.6117 15.6130 15.6212 15.6247 15.6291 15.6307 15.6354 15.6378 15.6439 15.6476 15.6525 15.6550 15.6568 15.6594 15.6610 15.6627 15.6663 15.6723 15.6738 15.6751 15.6832 15.6840 15.6855 15.6909 15.6958 15.6993 15.7025 15.7054 15.7082 15.7090 15.7123 15.7137 15.7163 15.7203 15.7250 15.7280 15.7284 15.7322 15.7363 15.7388 15.7402 15.7435 15.7454 15.7494 15.7518 15.7557 15.7586 15.7615 the Fermi energy is 11.7907 ev ! total energy = -16358.32723632 Ry estimated scf accuracy < 6.8E-09 Ry smearing contrib. (-TS) = -0.00000011 Ry internal energy E=F+TS = -16358.32723621 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -3677.30066796 Ry hartree contribution = 2491.68091634 Ry xc contribution = -1531.57726526 Ry ewald contribution = -6267.90502537 Ry Hubbard energy = 3.32670697 Ry one-center paw contrib. = -7376.55190094 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell convergence has been achieved in 1 iterations negative rho (up, down): 2.310E-01 2.503E-01 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00029184 -0.00002492 0.00025040 atom 2 type 1 force = 0.00003154 -0.00000269 -0.00007361 atom 3 type 1 force = -0.00022015 -0.00010022 -0.00007426 atom 4 type 1 force = 0.00001348 0.00011032 -0.00012099 atom 5 type 2 force = -0.00018309 -0.00026880 0.00002734 atom 6 type 2 force = -0.00042532 0.00041927 0.00016690 atom 7 type 2 force = 0.00026691 -0.00013330 0.00009742 atom 8 type 2 force = 0.00021216 -0.00001020 -0.00000662 atom 9 type 2 force = 0.00012238 0.00036703 0.00073276 atom 10 type 2 force = -0.00026265 -0.00040769 0.00007351 atom 11 type 2 force = -0.00035347 -0.00000799 -0.00014667 atom 12 type 2 force = 0.00011398 -0.00008289 -0.00022738 atom 13 type 2 force = -0.00045925 -0.00009553 -0.00052798 atom 14 type 2 force = -0.00008348 0.00051021 -0.00004439 atom 15 type 2 force = 0.00013144 -0.00006302 -0.00004146 atom 16 type 2 force = -0.00001998 0.00028551 -0.00019635 atom 17 type 4 force = -0.00005714 0.00002334 -0.00003680 atom 18 type 4 force = 0.00030922 -0.00020938 0.00000214 atom 19 type 3 force = 0.00024859 0.00011341 -0.00009833 atom 20 type 3 force = 0.00041699 -0.00019663 0.00004396 atom 21 type 1 force = -0.00054207 0.00010135 -0.00027637 atom 22 type 1 force = 0.00004793 -0.00014537 0.00005360 atom 23 type 1 force = 0.00007959 0.00020855 -0.00006237 atom 24 type 1 force = -0.00006488 0.00001857 0.00018838 atom 25 type 2 force = 0.00008426 0.00001477 -0.00019512 atom 26 type 2 force = 0.00029023 0.00025870 -0.00011737 atom 27 type 2 force = -0.00009616 -0.00036914 -0.00004059 atom 28 type 2 force = -0.00002728 -0.00003790 -0.00026591 atom 29 type 2 force = 0.00037327 -0.00007371 -0.00030110 atom 30 type 2 force = 0.00034566 0.00021384 0.00009616 atom 31 type 2 force = 0.00016260 0.00005229 0.00032353 atom 32 type 2 force = -0.00002154 -0.00027014 -0.00007456 atom 33 type 2 force = 0.00037960 0.00010593 -0.00033177 atom 34 type 2 force = -0.00008138 -0.00028124 -0.00033673 atom 35 type 2 force = -0.00019990 -0.00023492 0.00008190 atom 36 type 2 force = -0.00054191 0.00026603 -0.00007993 atom 37 type 4 force = -0.00020918 -0.00030500 -0.00014647 atom 38 type 3 force = 0.00017185 -0.00041055 -0.00008843 atom 39 type 3 force = -0.00003888 -0.00038561 -0.00033723 atom 40 type 3 force = -0.00032248 0.00008730 -0.00030498 atom 41 type 1 force = 0.00025851 -0.00017132 -0.00029937 atom 42 type 1 force = -0.00006908 0.00003482 -0.00005501 atom 43 type 1 force = 0.00010352 0.00001710 0.00034260 atom 44 type 1 force = 0.00015344 -0.00032792 -0.00019058 atom 45 type 3 force = -0.00039453 0.00033047 0.00013472 atom 46 type 4 force = -0.00000138 0.00008064 -0.00002087 atom 47 type 3 force = -0.00001438 0.00013764 -0.00011545 atom 48 type 3 force = -0.00026681 0.00036217 0.00009266 atom 49 type 2 force = -0.00059290 0.00013390 0.00012644 atom 50 type 2 force = -0.00013076 0.00029201 0.00037153 atom 51 type 2 force = 0.00043584 -0.00023026 -0.00032077 atom 52 type 2 force = -0.00024092 0.00006828 -0.00036586 atom 53 type 2 force = -0.00030027 0.00002896 0.00032133 atom 54 type 2 force = 0.00010467 -0.00040584 -0.00008972 atom 55 type 2 force = 0.00030904 -0.00073703 0.00028242 atom 56 type 2 force = 0.00005526 0.00003303 -0.00010079 atom 57 type 2 force = 0.00020870 0.00007931 -0.00015009 atom 58 type 2 force = 0.00003270 0.00035667 0.00003610 atom 59 type 2 force = -0.00010975 -0.00012024 0.00020939 atom 60 type 2 force = -0.00034804 -0.00014329 -0.00013177 atom 61 type 1 force = -0.00004926 -0.00006040 0.00011920 atom 62 type 1 force = -0.00013010 0.00013929 0.00007279 atom 63 type 1 force = 0.00000422 -0.00014646 -0.00023951 atom 64 type 1 force = -0.00014660 -0.00015505 -0.00010084 atom 65 type 2 force = -0.00027537 -0.00002809 0.00002521 atom 66 type 2 force = 0.00008315 -0.00024058 0.00016207 atom 67 type 2 force = -0.00031636 -0.00012651 0.00007787 atom 68 type 2 force = 0.00050994 0.00027283 -0.00006201 atom 69 type 2 force = 0.00002156 -0.00025036 -0.00014313 atom 70 type 2 force = -0.00001550 0.00015609 0.00007224 atom 71 type 2 force = 0.00019333 -0.00011112 0.00001075 atom 72 type 2 force = -0.00012717 0.00013671 -0.00000021 atom 73 type 2 force = 0.00005706 0.00048874 0.00002286 atom 74 type 2 force = 0.00039950 0.00002297 -0.00030209 atom 75 type 2 force = -0.00006128 -0.00024997 0.00006023 atom 76 type 2 force = -0.00005715 -0.00028091 -0.00003617 atom 77 type 3 force = 0.00027468 0.00041858 0.00012261 atom 78 type 3 force = 0.00022175 -0.00039993 0.00000181 atom 79 type 4 force = -0.00003609 -0.00007027 0.00000635 atom 80 type 3 force = 0.00023489 0.00008252 0.00010784 atom 81 type 1 force = 0.00012572 0.00036523 0.00028347 atom 82 type 1 force = -0.00020237 0.00007621 0.00000474 atom 83 type 1 force = -0.00002943 0.00007628 0.00010573 atom 84 type 1 force = -0.00000989 0.00005189 0.00003864 atom 85 type 3 force = -0.00046990 -0.00013196 -0.00012336 atom 86 type 3 force = 0.00005397 -0.00036299 -0.00016409 atom 87 type 4 force = 0.00000200 -0.00012023 0.00026934 atom 88 type 3 force = -0.00010316 0.00002523 -0.00017032 atom 89 type 2 force = -0.00030690 0.00026858 0.00014428 atom 90 type 2 force = -0.00012540 -0.00020654 0.00048692 atom 91 type 2 force = -0.00026937 -0.00038701 -0.00011459 atom 92 type 2 force = -0.00018264 -0.00004536 0.00016897 atom 93 type 2 force = 0.00001031 0.00000101 0.00000981 atom 94 type 2 force = -0.00001881 -0.00033452 -0.00016137 atom 95 type 2 force = -0.00005885 -0.00002814 0.00013612 atom 96 type 2 force = 0.00053162 0.00026995 0.00004960 atom 97 type 2 force = 0.00038003 0.00051889 0.00041409 atom 98 type 2 force = -0.00016588 0.00009163 -0.00008806 atom 99 type 2 force = 0.00015195 -0.00007249 0.00031414 atom 100 type 2 force = -0.00015751 0.00050353 0.00002372 atom 101 type 1 force = 0.00029152 0.00009179 -0.00006805 atom 102 type 1 force = 0.00018830 0.00008340 -0.00012702 atom 103 type 1 force = 0.00010389 -0.00000305 0.00018384 atom 104 type 1 force = 0.00003967 -0.00014882 0.00035890 atom 105 type 3 force = 0.00025903 0.00029459 -0.00003732 atom 106 type 3 force = -0.00011321 0.00033383 0.00018324 atom 107 type 4 force = -0.00002361 -0.00004684 0.00010497 atom 108 type 3 force = -0.00016294 0.00014811 0.00016857 atom 109 type 2 force = -0.00058791 0.00010892 0.00006260 atom 110 type 2 force = 0.00007342 -0.00056736 0.00005958 atom 111 type 2 force = 0.00039601 -0.00008215 -0.00023261 atom 112 type 2 force = 0.00048138 0.00014067 0.00010334 atom 113 type 2 force = -0.00014627 -0.00025899 0.00004709 atom 114 type 2 force = 0.00060768 -0.00011257 0.00036753 atom 115 type 2 force = -0.00013616 0.00008917 -0.00011698 atom 116 type 2 force = -0.00008935 0.00020083 -0.00001790 atom 117 type 2 force = -0.00030092 0.00008110 -0.00006912 atom 118 type 2 force = 0.00019146 0.00028691 -0.00008000 atom 119 type 2 force = 0.00025797 0.00007421 -0.00022842 atom 120 type 2 force = 0.00023680 0.00027032 0.00007104 Total force = 0.004353 Total SCF correction = 0.000420 Computing stress (Cartesian axis) and pressure negative rho (up, down): 2.310E-01 2.503E-01 total stress (Ry/bohr**3) (kbar) P= 0.11 -0.00000079 0.00000019 0.00000042 -0.12 0.03 0.06 0.00000019 -0.00000088 0.00000032 0.03 -0.13 0.05 0.00000042 0.00000032 0.00000387 0.06 0.05 0.57 Energy error = 3.1E-05 Ry Gradient error = 7.4E-04 Ry/Bohr Cell gradient error = 5.7E-01 kbar number of scf cycles = 43 number of bfgs steps = 42 enthalpy old = -16358.3272051626 Ry enthalpy new = -16358.3272363196 Ry CASE: enthalpy _new < enthalpy _old new trust radius = 0.0233274974 bohr new conv_thr = 0.0000000003 Ry new unit-cell volume = 9843.95853 a.u.^3 ( 1458.72415 Ang^3 ) density = 6.19855 g/cm^3 CELL_PARAMETERS (angstrom) 11.193847855 -0.003229614 0.002966812 -5.599722385 9.677130249 -0.007811830 0.003482517 -0.008621342 13.468521135 ATOMIC_POSITIONS (crystal) Mn -0.0002628343 -0.0003303223 0.0001856423 Mn -0.0000975718 0.5000304965 -0.0004558000 Mn 0.4999691059 -0.0001323354 0.0005288365 Mn 0.5003234672 0.4998983569 0.0000854503 O 0.3304060528 0.8842050656 0.0839213783 O 0.1100061023 0.4450360146 0.0816213770 O 0.6057755903 0.4340203219 0.0827554045 O 0.8342560608 0.8976391365 0.0826115000 O 0.1077579436 0.9397994055 0.0856478599 O 0.3239924183 0.3899354270 0.0764974647 O 0.5532081586 0.6665504272 0.0844515714 O 0.0557899051 0.6626758125 0.0856518516 O 0.8331392848 0.3838305748 0.0791471318 O 0.0512703550 0.1653202686 0.0840757561 O 0.5566886816 0.1641549807 0.0858961992 O 0.6074194558 0.9479326450 0.0880485564 Sr 0.8297127341 0.6675833638 0.0834271801 Sr 0.3349775018 0.1704290428 0.0842862867 La 0.8298447243 0.1613962206 0.0821323548 La 0.3351272446 0.6644235557 0.0833928955 Mn 0.6663499486 0.3327381758 0.1663673897 Mn 0.6667233527 0.8325323810 0.1668534232 Mn 0.1659761650 0.8328066037 0.1671740012 Mn 0.1677164437 0.3340797959 0.1661236539 O 0.0042552784 0.2831980340 0.2513726500 O 0.7842427210 1.0063866598 0.2464671786 O 0.5084340537 0.2737383541 0.2594427859 O 0.7307901344 0.7309502474 0.2485924294 O 0.2194335083 0.7210449601 0.2520569375 O 0.0067463323 0.7814216103 0.2557526957 O 0.4955706991 0.7810168504 0.2490599360 O 0.7812441428 0.4961015618 0.2516168822 O 0.2195173572 0.2221423384 0.2522011493 O 0.2760946501 0.5030738612 0.2466304759 O 0.2814783792 0.9987849332 0.2553956652 O 0.7270525054 0.2196933249 0.2449754469 Sr 0.5039919904 0.5017848018 0.2485895793 La 0.5020369658 0.0031507917 0.2489011969 La -0.0036412110 -0.0050566686 0.2482750959 La 0.0010570548 0.5013030411 0.2491658931 Mn 0.3337633736 0.1669232156 0.3338958929 Mn 0.8331847522 0.1668673634 0.3328017292 Mn 0.8325210490 0.6667365058 0.3332757981 Mn 0.3333398704 0.6669428982 0.3333738834 La 0.1704342341 0.3347761710 0.4148425218 Sr 0.6662894984 0.8300303271 0.4153753346 La 0.1618639562 0.8330913958 0.4169408207 La 0.6649723910 0.3347348758 0.4165898122 O 0.4335305048 0.6075427939 0.4188718627 O 0.9495064394 0.6087936313 0.4147829394 O 0.4411823123 0.1126165077 0.4251957239 O 0.1643006475 0.5505406207 0.4139549323 O 0.6665488173 0.5534578561 0.4144283766 O 0.9433799652 0.1166118681 0.4181256227 O 0.3815262433 0.8337094428 0.4199302753 O 0.1625151081 0.0534006053 0.4142307066 O 0.6613224470 0.0583139278 0.4114578596 O 0.8954087394 0.8358058137 0.4154977779 O 0.8835829534 0.3326396736 0.4148935146 O 0.3830577424 0.3264963026 0.4213952055 Mn 0.0003942475 0.5001967046 0.4998432355 Mn 0.5010730608 0.5013430587 0.4997991047 Mn -0.0002241375 -0.0007376376 0.4999492022 Mn 0.5003286679 0.0003752043 0.5006217726 O 0.8420971501 0.9507021305 0.5887239466 O 0.3380751474 0.9495956890 0.5908911507 O 0.5564476994 0.8927020949 0.5827491315 O 0.6038368735 0.6669513190 0.5819677030 O 0.1195748033 0.6685245408 0.5828901726 O 0.0654030779 0.8943715781 0.5830965271 O 0.8374685896 0.4429994482 0.5852792166 O 0.3295511188 0.4431038361 0.5828188444 O 0.6162922551 0.1656201609 0.5833989303 O 0.0524770588 0.3859594471 0.5801456784 O 0.5582366479 0.3833635406 0.5794164966 O 0.1165794150 0.1712992023 0.5793002718 La 0.3337222362 0.1676972726 0.5847499665 La 0.8335320179 0.1654777300 0.5826160035 Sr 0.8302096294 0.6676371314 0.5831400469 La 0.3415720949 0.6678599492 0.5825505068 Mn 0.6672204271 0.3336991960 0.6666456893 Mn 0.1670049728 0.8331575729 0.6675210984 Mn 0.1664894558 0.3335667645 0.6659234890 Mn 0.6665502568 0.8322496999 0.6665085912 La 0.5001551272 -0.0035558768 0.7518969644 La -0.0042833867 0.5009048861 0.7495052974 Sr 0.5027515589 0.5035249250 0.7507124397 La -0.0028873911 -0.0026155256 0.7516207557 O 0.2164297504 -0.0031021761 0.7539873619 O 0.2776257561 0.7801084185 0.7533919125 O 0.7771044634 0.7779720153 0.7511810142 O 0.7219256042 0.0062064414 0.7476703555 O 0.7782621213 0.2794670524 0.7514673926 O 1.0035600748 0.7221602774 0.7508292784 O 0.2699384430 0.2725985177 0.7497485898 O 0.9944812562 0.2169412888 0.7429186159 O 0.4943211322 0.2144715641 0.7463346032 O 0.4919926222 0.7263178340 0.7447300609 O 0.7238279077 0.4937396622 0.7538072220 O 0.2141378563 0.4976944749 0.7504581524 Mn 0.3329441822 0.6671760868 0.8334783963 Mn 0.8316995255 0.6656584722 0.8333887850 Mn 0.3329686364 0.1666341119 0.8335250484 Mn 0.8339763365 0.1671767666 0.8326806439 La 0.1702853409 0.3323050144 0.9173216403 La 0.6647029902 0.3393801192 0.9183553414 Sr 0.6674218587 0.8292882260 0.9173564224 La 0.1672725846 0.8348879781 0.9190097083 O 0.1682146611 0.1123748923 0.9172447356 O 0.6718116402 0.1179795334 0.9189358904 O 0.8921612278 0.5516488244 0.9131717987 O 0.1660283246 0.6150546721 0.9179765472 O 0.9511686127 0.8392981453 0.9122489210 O 0.4439933391 0.3327276033 0.9135841754 O 0.9525128159 0.3348661578 0.9122474650 O 0.4428973720 0.8335939439 0.9174770892 O 0.3918339193 0.0509791676 0.9136655605 O 0.8953378485 0.0616971250 0.9124340449 O 0.3842333183 0.5577379806 0.9171283321 O 0.6686743030 0.6036637174 0.9191785891 Writing config-only to output data dir ./outdir_lsmo/lsmo.save/ : XML data file NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000045 negative rho (up, down): 2.310E-01 2.503E-01 Generating pointlists ... Atomic wfc used for Hubbard projectors are orthogonalized total cpu time spent up to now is 10069.2 secs Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.42950 0.58982 5.01932 Atomic magnetic moment for atom 1 = 3.83967 SPIN 1 eigenvalues: 0.702 0.764 0.984 0.986 0.992 eigenvectors (columns): -0.015 -0.010 -0.775 0.577 -0.257 0.107 0.813 0.347 0.357 -0.281 0.797 -0.146 -0.044 -0.272 -0.518 0.428 -0.355 0.348 0.647 0.390 0.412 0.437 -0.395 -0.218 0.660 occupation matrix ns (before diag.): 0.985 0.003 0.004 0.001 0.001 0.003 0.836 0.003 0.050 -0.092 0.004 0.003 0.803 -0.110 -0.081 0.001 0.050 -0.110 0.907 -0.014 0.001 -0.092 -0.081 -0.014 0.898 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.183 0.196 eigenvectors (columns): 0.303 0.493 0.815 -0.009 -0.023 -0.383 -0.283 0.330 0.768 0.272 -0.426 0.401 -0.066 -0.301 0.750 0.298 -0.697 0.318 -0.391 0.413 0.701 0.172 -0.348 0.407 0.439 occupation matrix ns (before diag.): 0.072 -0.001 -0.002 -0.001 -0.003 -0.001 0.146 -0.001 -0.019 0.051 -0.002 -0.001 0.151 0.052 0.028 -0.001 -0.019 0.052 0.109 0.004 -0.003 0.051 0.028 0.004 0.112 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 4.36375 0.62883 4.99257 Atomic magnetic moment for atom 2 = 3.73492 SPIN 1 eigenvalues: 0.676 0.735 0.983 0.983 0.986 eigenvectors (columns): -0.026 -0.031 0.027 0.938 -0.344 0.798 -0.091 -0.036 0.223 0.552 0.068 0.816 -0.572 0.039 -0.016 -0.306 0.475 0.638 0.171 0.495 0.514 0.315 0.513 -0.202 -0.576 occupation matrix ns (before diag.): 0.983 0.005 0.007 0.001 0.007 0.005 0.787 0.002 0.087 -0.120 0.007 0.002 0.816 -0.090 -0.074 0.001 0.087 -0.090 0.899 0.010 0.007 -0.120 -0.074 0.010 0.878 SPIN 2 eigenvalues: 0.071 0.074 0.076 0.197 0.210 eigenvectors (columns): -0.289 -0.309 0.906 -0.022 -0.014 -0.509 0.307 -0.045 -0.012 0.803 0.230 0.461 0.250 0.820 -0.004 -0.647 -0.387 -0.330 0.498 -0.273 0.432 -0.670 -0.076 0.281 0.530 occupation matrix ns (before diag.): 0.076 -0.002 -0.001 -0.002 -0.002 -0.002 0.161 -0.001 -0.031 0.058 -0.001 -0.001 0.157 0.051 0.028 -0.002 -0.031 0.051 0.114 -0.002 -0.002 0.058 0.028 -0.002 0.121 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 4.40218 0.60423 5.00641 Atomic magnetic moment for atom 3 = 3.79794 SPIN 1 eigenvalues: 0.675 0.770 0.983 0.983 0.991 eigenvectors (columns): -0.037 -0.036 -0.244 -0.893 -0.375 0.704 0.392 -0.030 -0.260 0.531 -0.402 0.713 0.553 -0.148 -0.035 -0.526 0.237 -0.660 -0.010 0.481 0.253 0.529 -0.445 0.336 -0.587 occupation matrix ns (before diag.): 0.984 0.009 0.001 -0.006 0.009 0.009 0.800 0.027 0.097 -0.102 0.001 0.027 0.825 -0.101 -0.049 -0.006 0.097 -0.101 0.888 0.012 0.009 -0.102 -0.049 0.012 0.906 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.184 0.206 eigenvectors (columns): 0.126 0.711 0.692 -0.015 -0.021 0.395 0.280 -0.329 0.541 0.604 -0.419 0.316 -0.253 0.601 -0.548 0.777 -0.234 0.087 0.209 -0.539 -0.223 -0.512 0.585 0.550 0.208 occupation matrix ns (before diag.): 0.074 -0.004 -0.000 0.001 0.001 -0.004 0.153 -0.007 -0.033 0.050 -0.000 -0.007 0.152 0.055 0.021 0.001 -0.033 0.055 0.113 -0.001 0.001 0.050 0.021 -0.001 0.113 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 4.48834 0.55427 5.04260 Atomic magnetic moment for atom 4 = 3.93407 SPIN 1 eigenvalues: 0.734 0.782 0.986 0.991 0.995 eigenvectors (columns): -0.035 0.008 -0.266 -0.585 0.765 0.310 0.745 0.569 -0.107 0.123 0.712 -0.337 0.031 -0.510 -0.343 0.359 -0.464 0.390 0.480 0.523 0.516 0.341 -0.673 0.395 0.088 occupation matrix ns (before diag.): 0.993 0.003 0.006 0.006 0.003 0.003 0.849 -0.005 0.043 -0.092 0.006 -0.005 0.837 -0.099 -0.071 0.006 0.043 -0.099 0.913 -0.013 0.003 -0.092 -0.071 -0.013 0.896 SPIN 2 eigenvalues: 0.064 0.067 0.070 0.170 0.184 eigenvectors (columns): -0.641 0.673 -0.368 0.000 -0.032 0.320 0.054 -0.496 0.670 0.446 0.320 0.455 0.217 -0.464 0.654 -0.238 -0.524 -0.572 -0.485 0.326 -0.573 -0.251 0.494 0.316 0.515 occupation matrix ns (before diag.): 0.066 -0.001 -0.002 -0.001 -0.004 -0.001 0.137 0.002 -0.016 0.049 -0.002 0.002 0.139 0.048 0.025 -0.001 -0.016 0.048 0.104 0.003 -0.004 0.049 0.025 0.003 0.108 ------------------------ ATOM 21 ------------------------ Tr[ns( 21)] (up, down, total) = 4.40714 0.60663 5.01378 Atomic magnetic moment for atom 21 = 3.80051 SPIN 1 eigenvalues: 0.697 0.749 0.985 0.988 0.989 eigenvectors (columns): 0.002 -0.057 0.987 -0.086 0.121 -0.215 -0.807 -0.074 -0.525 -0.148 0.763 -0.226 0.072 0.186 -0.572 0.408 -0.404 -0.097 0.250 0.774 -0.453 -0.363 0.072 0.787 -0.196 occupation matrix ns (before diag.): 0.984 -0.011 -0.004 -0.005 -0.005 -0.011 0.819 0.004 -0.053 -0.098 -0.004 0.004 0.807 -0.113 0.081 -0.005 -0.053 -0.113 0.901 0.019 -0.005 -0.098 0.081 0.019 0.897 SPIN 2 eigenvalues: 0.070 0.072 0.076 0.187 0.201 eigenvectors (columns): 0.374 0.605 0.701 0.043 0.006 0.413 0.114 -0.369 0.767 0.304 -0.356 0.439 -0.204 0.319 -0.733 0.143 -0.653 0.466 0.408 -0.413 -0.736 0.033 0.338 0.377 0.447 occupation matrix ns (before diag.): 0.074 0.003 0.001 0.003 0.004 0.003 0.152 0.000 0.019 0.051 0.001 0.000 0.153 0.054 -0.029 0.003 0.019 0.054 0.114 -0.005 0.004 0.051 -0.029 -0.005 0.114 ------------------------ ATOM 22 ------------------------ Tr[ns( 22)] (up, down, total) = 4.44815 0.57942 5.02757 Atomic magnetic moment for atom 22 = 3.86873 SPIN 1 eigenvalues: 0.726 0.756 0.985 0.988 0.992 eigenvectors (columns): 0.002 -0.012 0.168 0.060 0.984 -0.294 -0.756 0.569 -0.086 -0.101 0.720 -0.306 0.049 0.618 -0.052 0.364 -0.473 -0.511 -0.607 0.118 -0.512 -0.332 -0.620 0.488 0.073 occupation matrix ns (before diag.): 0.992 -0.003 -0.001 -0.001 -0.000 -0.003 0.832 0.002 -0.054 -0.097 -0.001 0.002 0.831 -0.102 0.073 -0.001 -0.054 -0.102 0.901 0.011 -0.000 -0.097 0.073 0.011 0.893 SPIN 2 eigenvalues: 0.067 0.070 0.071 0.182 0.189 eigenvectors (columns): 0.550 0.815 0.184 0.014 0.007 0.364 -0.165 -0.422 0.673 0.457 -0.344 0.317 -0.388 0.460 -0.647 0.178 -0.291 0.728 0.504 -0.316 -0.644 0.352 0.327 0.286 0.522 occupation matrix ns (before diag.): 0.069 0.001 0.001 0.000 0.002 0.001 0.145 0.000 0.020 0.050 0.001 0.000 0.143 0.050 -0.026 0.000 0.020 0.050 0.111 -0.003 0.002 0.050 -0.026 -0.003 0.111 ------------------------ ATOM 23 ------------------------ Tr[ns( 23)] (up, down, total) = 4.40406 0.60289 5.00694 Atomic magnetic moment for atom 23 = 3.80117 SPIN 1 eigenvalues: 0.687 0.760 0.983 0.986 0.988 eigenvectors (columns): -0.018 0.011 0.784 0.615 0.076 -0.802 0.187 -0.205 0.290 -0.442 0.176 0.777 0.312 -0.361 -0.371 -0.211 0.549 -0.183 0.121 0.779 -0.530 -0.244 0.461 -0.626 0.234 occupation matrix ns (before diag.): 0.984 -0.004 -0.002 -0.002 -0.003 -0.004 0.786 0.010 -0.075 -0.117 -0.002 0.010 0.840 -0.086 0.070 -0.002 -0.075 -0.086 0.906 -0.002 -0.003 -0.117 0.070 -0.002 0.888 SPIN 2 eigenvalues: 0.069 0.071 0.074 0.186 0.203 eigenvectors (columns): -0.296 0.530 0.795 -0.010 0.013 -0.486 -0.310 0.011 -0.129 0.807 0.261 -0.396 0.354 -0.796 -0.128 -0.001 0.668 -0.455 -0.563 0.173 0.780 0.141 0.190 0.182 0.550 occupation matrix ns (before diag.): 0.073 0.001 0.002 -0.000 0.002 0.001 0.158 -0.001 0.027 0.056 0.002 -0.001 0.146 0.048 -0.026 -0.000 0.027 0.048 0.112 0.000 0.002 0.056 -0.026 0.000 0.114 ------------------------ ATOM 24 ------------------------ Tr[ns( 24)] (up, down, total) = 4.40192 0.60470 5.00662 Atomic magnetic moment for atom 24 = 3.79722 SPIN 1 eigenvalues: 0.695 0.750 0.983 0.986 0.988 eigenvectors (columns): -0.045 0.025 -0.744 -0.666 -0.022 -0.770 -0.278 0.184 -0.147 -0.524 -0.278 0.759 0.376 -0.381 0.245 -0.470 0.339 -0.514 0.613 0.159 -0.327 -0.481 0.087 -0.119 0.800 occupation matrix ns (before diag.): 0.984 -0.008 -0.007 -0.009 -0.001 -0.008 0.796 -0.013 -0.083 -0.106 -0.007 -0.013 0.827 -0.098 0.060 -0.009 -0.083 -0.098 0.894 -0.006 -0.001 -0.106 0.060 -0.006 0.901 SPIN 2 eigenvalues: 0.068 0.073 0.074 0.187 0.202 eigenvectors (columns): -0.253 0.504 -0.825 -0.013 0.030 0.510 -0.132 -0.219 0.423 0.704 0.228 0.487 0.254 -0.687 0.418 -0.593 -0.537 -0.123 -0.327 0.487 -0.521 0.450 0.438 0.492 0.303 occupation matrix ns (before diag.): 0.074 0.003 0.003 0.002 -0.001 0.003 0.156 0.004 0.030 0.053 0.003 0.004 0.149 0.053 -0.022 0.002 0.030 0.053 0.114 -0.001 -0.001 0.053 -0.022 -0.001 0.111 ------------------------ ATOM 41 ------------------------ Tr[ns( 41)] (up, down, total) = 4.40736 0.59864 5.00600 Atomic magnetic moment for atom 41 = 3.80872 SPIN 1 eigenvalues: 0.686 0.766 0.983 0.985 0.988 eigenvectors (columns): -0.018 -0.053 -0.021 0.681 0.730 -0.126 0.803 -0.535 -0.148 0.178 0.779 0.087 -0.288 0.411 -0.366 0.535 -0.242 -0.148 -0.587 0.538 0.302 0.535 0.780 -0.042 0.109 occupation matrix ns (before diag.): 0.986 0.009 0.004 0.001 0.008 0.009 0.839 0.014 0.063 -0.082 0.004 0.014 0.802 -0.121 -0.080 0.001 0.063 -0.121 0.887 -0.020 0.008 -0.082 -0.080 -0.020 0.894 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.185 0.202 eigenvectors (columns): -0.418 0.760 -0.495 -0.044 -0.015 -0.067 -0.307 -0.488 0.814 0.016 -0.552 -0.197 0.144 -0.049 0.796 0.638 0.018 -0.506 -0.255 0.522 0.331 0.537 0.490 0.518 0.305 occupation matrix ns (before diag.): 0.071 -0.004 -0.002 0.002 -0.004 -0.004 0.147 -0.003 -0.022 0.048 -0.002 -0.003 0.153 0.057 0.030 0.002 -0.022 0.057 0.113 0.005 -0.004 0.048 0.030 0.005 0.114 ------------------------ ATOM 42 ------------------------ Tr[ns( 42)] (up, down, total) = 4.37112 0.62312 4.99424 Atomic magnetic moment for atom 42 = 3.74800 SPIN 1 eigenvalues: 0.671 0.748 0.983 0.983 0.987 eigenvectors (columns): 0.027 0.048 -0.750 -0.526 0.398 -0.656 -0.486 0.347 -0.404 0.224 0.507 -0.616 -0.020 -0.365 -0.480 0.541 -0.169 0.366 0.048 0.737 -0.141 -0.594 -0.428 0.652 0.137 occupation matrix ns (before diag.): 0.983 0.011 0.002 -0.001 0.008 0.011 0.793 0.033 0.092 -0.096 0.002 0.033 0.815 -0.111 -0.064 -0.001 0.092 -0.111 0.887 0.001 0.008 -0.096 -0.064 0.001 0.894 SPIN 2 eigenvalues: 0.071 0.073 0.076 0.193 0.210 eigenvectors (columns): -0.269 0.428 0.862 0.034 0.022 -0.482 0.223 -0.223 -0.549 -0.606 0.266 0.509 -0.161 -0.577 0.558 -0.666 -0.471 0.020 -0.209 0.538 0.425 -0.535 0.425 -0.567 -0.177 occupation matrix ns (before diag.): 0.075 -0.005 -0.001 0.000 -0.002 -0.005 0.159 -0.008 -0.032 0.052 -0.001 -0.008 0.156 0.056 0.025 0.000 -0.032 0.056 0.117 0.002 -0.002 0.052 0.025 0.002 0.116 ------------------------ ATOM 43 ------------------------ Tr[ns( 43)] (up, down, total) = 4.45468 0.57266 5.02733 Atomic magnetic moment for atom 43 = 3.88202 SPIN 1 eigenvalues: 0.715 0.773 0.985 0.989 0.992 eigenvectors (columns): 0.013 0.018 -0.151 0.022 0.988 -0.365 -0.697 -0.253 -0.563 -0.008 -0.703 0.385 0.530 -0.260 0.090 -0.281 0.524 -0.787 -0.111 -0.124 -0.541 -0.302 -0.113 0.776 -0.022 occupation matrix ns (before diag.): 0.992 0.004 0.002 -0.002 0.003 0.004 0.847 -0.012 0.050 -0.099 0.002 -0.012 0.820 -0.096 -0.079 -0.002 0.050 -0.096 0.906 -0.008 0.003 -0.099 -0.079 -0.008 0.889 SPIN 2 eigenvalues: 0.067 0.069 0.069 0.179 0.189 eigenvectors (columns): -0.761 0.649 0.009 -0.008 -0.013 0.384 0.467 0.011 0.670 0.431 0.015 0.034 -0.587 -0.453 0.670 0.210 0.237 0.749 -0.495 0.306 -0.479 -0.551 0.306 0.318 0.522 occupation matrix ns (before diag.): 0.068 -0.001 -0.001 0.000 -0.002 -0.001 0.140 0.001 -0.021 0.051 -0.001 0.001 0.145 0.049 0.026 0.000 -0.021 0.049 0.107 0.002 -0.002 0.051 0.026 0.002 0.112 ------------------------ ATOM 44 ------------------------ Tr[ns( 44)] (up, down, total) = 4.38653 0.61570 5.00223 Atomic magnetic moment for atom 44 = 3.77084 SPIN 1 eigenvalues: 0.683 0.747 0.983 0.985 0.988 eigenvectors (columns): -0.015 -0.017 -0.751 0.658 -0.038 0.793 -0.096 -0.156 -0.195 -0.547 0.069 0.825 0.321 0.374 -0.269 -0.291 0.473 -0.541 -0.619 -0.129 0.531 0.294 -0.126 -0.078 0.781 occupation matrix ns (before diag.): 0.984 0.003 0.004 -0.000 0.003 0.003 0.794 0.003 0.081 -0.122 0.004 0.003 0.822 -0.086 -0.069 -0.000 0.081 -0.086 0.906 0.013 0.003 -0.122 -0.069 0.013 0.881 SPIN 2 eigenvalues: 0.069 0.074 0.076 0.191 0.206 eigenvectors (columns): -0.330 0.613 -0.718 -0.018 -0.002 -0.539 -0.263 0.020 0.023 0.800 0.144 -0.374 -0.406 0.820 -0.040 -0.547 0.328 0.520 0.489 -0.287 0.530 0.554 0.221 0.295 0.526 occupation matrix ns (before diag.): 0.074 -0.001 -0.001 -0.003 -0.000 -0.001 0.157 -0.002 -0.031 0.058 -0.001 -0.002 0.153 0.048 0.025 -0.003 -0.031 0.048 0.112 -0.002 -0.000 0.058 0.025 -0.002 0.119 ------------------------ ATOM 61 ------------------------ Tr[ns( 61)] (up, down, total) = 4.38719 0.60853 4.99572 Atomic magnetic moment for atom 61 = 3.77866 SPIN 1 eigenvalues: 0.671 0.764 0.982 0.983 0.987 eigenvectors (columns): -0.005 0.025 -0.333 -0.862 0.382 -0.660 0.487 -0.480 0.069 -0.303 0.455 0.660 -0.209 0.305 0.470 -0.018 0.569 0.701 -0.359 -0.237 -0.597 -0.053 0.353 0.174 0.697 occupation matrix ns (before diag.): 0.983 -0.004 -0.002 -0.003 0.000 -0.004 0.795 0.023 -0.064 -0.118 -0.002 0.023 0.824 -0.080 0.094 -0.003 -0.064 -0.080 0.912 0.003 0.000 -0.118 0.094 0.003 0.873 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.187 0.208 eigenvectors (columns): 0.295 0.598 0.745 -0.007 0.009 0.517 -0.265 -0.003 -0.344 0.738 -0.219 -0.383 0.391 -0.739 -0.327 -0.107 0.649 -0.484 -0.577 0.037 -0.766 0.070 0.241 0.057 0.589 occupation matrix ns (before diag.): 0.073 0.001 0.002 -0.001 0.002 0.001 0.158 -0.003 0.027 0.058 0.002 -0.003 0.149 0.047 -0.031 -0.001 0.027 0.047 0.111 -0.002 0.002 0.058 -0.031 -0.002 0.117 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 4.48797 0.54776 5.03573 Atomic magnetic moment for atom 62 = 3.94021 SPIN 1 eigenvalues: 0.734 0.788 0.985 0.988 0.992 eigenvectors (columns): -0.006 0.028 0.168 -0.033 0.985 -0.304 0.741 -0.372 -0.469 0.024 -0.723 -0.309 0.467 -0.395 -0.089 -0.610 0.105 -0.232 0.748 0.058 0.113 0.586 0.750 0.252 -0.135 occupation matrix ns (before diag.): 0.992 -0.004 -0.000 -0.001 -0.004 -0.004 0.854 -0.009 -0.063 -0.078 -0.000 -0.009 0.836 -0.105 0.056 -0.001 -0.063 -0.105 0.892 0.006 -0.004 -0.078 0.056 0.006 0.915 SPIN 2 eigenvalues: 0.062 0.066 0.068 0.169 0.183 eigenvectors (columns): 0.610 0.742 0.275 -0.018 0.013 0.098 -0.290 0.503 -0.770 0.248 0.464 -0.293 -0.258 0.244 0.757 -0.625 0.496 0.017 -0.062 0.600 0.112 0.183 -0.778 -0.586 -0.074 occupation matrix ns (before diag.): 0.065 0.002 -0.001 0.003 0.000 0.002 0.135 0.002 0.023 0.043 -0.001 0.002 0.138 0.053 -0.021 0.003 0.023 0.053 0.107 -0.001 0.000 0.043 -0.021 -0.001 0.103 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 4.42832 0.58402 5.01235 Atomic magnetic moment for atom 63 = 3.84430 SPIN 1 eigenvalues: 0.691 0.781 0.983 0.985 0.988 eigenvectors (columns): -0.043 -0.026 -0.865 -0.499 -0.013 -0.656 -0.495 0.204 -0.260 -0.464 -0.483 0.633 -0.241 0.436 -0.343 -0.553 0.209 0.148 -0.239 0.756 -0.172 -0.557 -0.361 0.660 0.308 occupation matrix ns (before diag.): 0.983 -0.010 -0.003 -0.006 -0.006 -0.010 0.809 -0.029 -0.086 -0.090 -0.003 -0.029 0.835 -0.106 0.047 -0.006 -0.086 -0.106 0.888 -0.003 -0.006 -0.090 0.047 -0.003 0.913 SPIN 2 eigenvalues: 0.067 0.069 0.073 0.178 0.199 eigenvectors (columns): 0.017 0.825 0.564 0.012 0.034 -0.350 -0.270 0.359 0.579 0.583 -0.472 0.209 -0.313 -0.563 0.565 0.786 -0.121 0.124 -0.216 0.554 0.194 0.434 -0.664 0.549 0.181 occupation matrix ns (before diag.): 0.070 0.004 0.001 0.002 0.000 0.004 0.150 0.007 0.029 0.048 0.001 0.007 0.145 0.055 -0.019 0.002 0.029 0.055 0.112 -0.001 0.000 0.048 -0.019 -0.001 0.107 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 4.37630 0.61822 4.99452 Atomic magnetic moment for atom 64 = 3.75807 SPIN 1 eigenvalues: 0.677 0.747 0.983 0.983 0.987 eigenvectors (columns): 0.020 0.068 0.476 0.827 -0.291 0.345 0.752 0.410 -0.188 0.335 -0.697 0.367 0.188 -0.300 -0.504 -0.290 0.486 -0.655 0.433 0.252 0.557 0.244 -0.376 -0.062 -0.696 occupation matrix ns (before diag.): 0.982 -0.015 -0.001 -0.006 -0.006 -0.015 0.813 0.008 -0.055 -0.103 -0.001 0.008 0.804 -0.104 0.099 -0.006 -0.055 -0.104 0.902 0.021 -0.006 -0.103 0.099 0.021 0.876 SPIN 2 eigenvalues: 0.070 0.074 0.075 0.193 0.207 eigenvectors (columns): -0.482 -0.186 0.855 0.045 0.025 -0.436 -0.164 -0.331 0.696 0.434 0.264 -0.544 0.026 0.456 -0.652 0.036 0.799 0.178 0.486 -0.305 0.712 -0.065 0.357 0.263 0.541 occupation matrix ns (before diag.): 0.074 0.004 0.001 0.002 0.005 0.004 0.156 0.000 0.023 0.054 0.001 0.000 0.155 0.053 -0.034 0.002 0.023 0.053 0.114 -0.007 0.005 0.054 -0.034 -0.007 0.119 ------------------------ ATOM 81 ------------------------ Tr[ns( 81)] (up, down, total) = 4.40914 0.59763 5.00678 Atomic magnetic moment for atom 81 = 3.81151 SPIN 1 eigenvalues: 0.695 0.758 0.983 0.985 0.988 eigenvectors (columns): -0.023 -0.050 -0.853 -0.519 0.001 0.722 0.373 -0.207 0.273 0.472 -0.387 0.709 -0.278 0.407 -0.325 -0.514 0.259 0.138 -0.229 0.773 0.255 0.538 0.364 -0.663 -0.272 occupation matrix ns (before diag.): 0.983 0.009 0.005 -0.000 0.008 0.009 0.803 0.020 0.087 -0.099 0.005 0.020 0.828 -0.100 -0.058 -0.000 0.087 -0.100 0.895 0.006 0.008 -0.099 -0.058 0.006 0.900 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.187 0.199 eigenvectors (columns): -0.006 0.805 -0.593 0.030 0.013 -0.331 0.304 0.374 -0.554 -0.593 0.474 0.217 0.272 -0.581 0.562 -0.807 -0.072 -0.088 -0.199 0.545 0.122 -0.456 -0.653 -0.560 -0.190 occupation matrix ns (before diag.): 0.072 -0.003 -0.001 0.000 -0.001 -0.003 0.151 -0.005 -0.029 0.050 -0.001 -0.005 0.150 0.054 0.023 0.000 -0.029 0.054 0.112 0.000 -0.001 0.050 0.023 0.000 0.113 ------------------------ ATOM 82 ------------------------ Tr[ns( 82)] (up, down, total) = 4.37745 0.61743 4.99487 Atomic magnetic moment for atom 82 = 3.76002 SPIN 1 eigenvalues: 0.697 0.729 0.983 0.983 0.987 eigenvectors (columns): -0.037 -0.002 0.676 0.637 0.369 0.694 -0.411 -0.401 0.268 0.342 0.366 0.724 0.075 -0.331 0.476 -0.075 0.545 -0.471 0.643 -0.250 0.614 0.099 0.393 0.012 -0.677 occupation matrix ns (before diag.): 0.983 0.008 0.005 -0.001 0.006 0.008 0.802 0.004 0.071 -0.113 0.005 0.004 0.812 -0.093 -0.084 -0.001 0.071 -0.093 0.906 0.000 0.006 -0.113 -0.084 0.000 0.874 SPIN 2 eigenvalues: 0.070 0.072 0.075 0.195 0.204 eigenvectors (columns): 0.035 0.726 -0.686 -0.015 -0.028 0.591 -0.007 -0.004 -0.225 0.774 0.042 -0.388 -0.434 0.789 0.191 0.373 0.500 0.541 0.551 -0.118 -0.713 0.268 0.221 0.149 0.591 occupation matrix ns (before diag.): 0.074 -0.002 -0.001 -0.002 -0.003 -0.002 0.157 -0.002 -0.028 0.057 -0.001 -0.002 0.154 0.050 0.029 -0.002 -0.028 0.050 0.112 0.002 -0.003 0.057 0.029 0.002 0.120 ------------------------ ATOM 83 ------------------------ Tr[ns( 83)] (up, down, total) = 4.38664 0.60990 4.99654 Atomic magnetic moment for atom 83 = 3.77673 SPIN 1 eigenvalues: 0.701 0.733 0.983 0.983 0.987 eigenvectors (columns): -0.030 -0.012 -0.763 0.542 0.351 0.242 0.768 0.363 0.323 0.339 0.762 -0.282 -0.050 -0.340 0.472 0.316 -0.462 0.376 0.696 -0.246 0.510 0.342 -0.376 -0.046 -0.692 occupation matrix ns (before diag.): 0.983 0.005 0.006 0.001 0.004 0.005 0.820 0.003 0.067 -0.101 0.006 0.003 0.801 -0.101 -0.086 0.001 0.067 -0.101 0.902 -0.005 0.004 -0.101 -0.086 -0.005 0.882 SPIN 2 eigenvalues: 0.070 0.071 0.073 0.194 0.200 eigenvectors (columns): -0.293 0.343 -0.892 -0.002 -0.028 0.549 0.177 -0.127 0.668 0.453 0.149 -0.501 -0.261 -0.482 0.653 0.194 0.769 0.224 -0.501 0.265 -0.744 0.096 0.263 0.266 0.546 occupation matrix ns (before diag.): 0.073 -0.001 -0.002 -0.001 -0.003 -0.001 0.152 -0.001 -0.026 0.054 -0.002 -0.001 0.155 0.052 0.030 -0.001 -0.026 0.052 0.111 0.003 -0.003 0.054 0.030 0.003 0.118 ------------------------ ATOM 84 ------------------------ Tr[ns( 84)] (up, down, total) = 4.47916 0.55422 5.03338 Atomic magnetic moment for atom 84 = 3.92493 SPIN 1 eigenvalues: 0.748 0.766 0.985 0.988 0.992 eigenvectors (columns): 0.026 0.040 0.160 0.025 0.986 -0.740 -0.305 0.376 -0.466 -0.017 0.315 -0.722 0.488 0.370 -0.068 0.486 -0.356 -0.261 -0.752 0.063 -0.341 -0.507 -0.726 0.284 0.140 occupation matrix ns (before diag.): 0.992 0.007 0.004 0.000 0.008 0.007 0.835 0.006 0.063 -0.094 0.004 0.006 0.848 -0.094 -0.055 0.000 0.063 -0.094 0.903 -0.001 0.008 -0.094 -0.055 -0.001 0.902 SPIN 2 eigenvalues: 0.065 0.066 0.068 0.176 0.179 eigenvectors (columns): 0.595 0.786 -0.164 0.032 0.009 -0.145 0.249 0.520 -0.639 -0.488 0.454 -0.274 0.278 -0.476 0.645 -0.647 0.480 -0.047 -0.142 0.574 -0.021 -0.123 -0.790 -0.587 -0.130 occupation matrix ns (before diag.): 0.066 -0.003 -0.001 0.000 -0.002 -0.003 0.138 -0.002 -0.022 0.048 -0.001 -0.002 0.138 0.050 0.021 0.000 -0.022 0.050 0.105 0.001 -0.002 0.048 0.021 0.001 0.107 ------------------------ ATOM 101 ------------------------ Tr[ns(101)] (up, down, total) = 4.38532 0.61694 5.00226 Atomic magnetic moment for atom 101 = 3.76838 SPIN 1 eigenvalues: 0.683 0.746 0.984 0.985 0.988 eigenvectors (columns): 0.017 0.034 -0.822 0.568 0.007 0.624 0.526 0.157 0.184 -0.525 -0.505 0.631 0.309 0.422 0.272 -0.051 0.568 -0.444 -0.677 0.140 0.594 0.031 0.083 0.091 0.794 occupation matrix ns (before diag.): 0.984 -0.007 -0.002 -0.005 -0.003 -0.007 0.802 0.016 -0.062 -0.117 -0.002 0.016 0.813 -0.093 0.087 -0.005 -0.062 -0.093 0.907 0.005 -0.003 -0.117 0.087 0.005 0.880 SPIN 2 eigenvalues: 0.070 0.073 0.076 0.192 0.206 eigenvectors (columns): -0.292 0.656 0.696 0.013 0.014 -0.539 -0.222 -0.039 0.389 0.712 0.154 -0.381 0.419 0.719 -0.372 0.176 0.612 -0.513 0.575 -0.019 0.755 0.031 0.275 0.002 0.595 occupation matrix ns (before diag.): 0.074 0.001 0.001 0.000 0.002 0.001 0.158 -0.002 0.025 0.057 0.001 -0.002 0.153 0.049 -0.029 0.000 0.025 0.049 0.113 -0.002 0.002 0.057 -0.029 -0.002 0.119 ------------------------ ATOM 102 ------------------------ Tr[ns(102)] (up, down, total) = 4.46055 0.56903 5.02958 Atomic magnetic moment for atom 102 = 3.89152 SPIN 1 eigenvalues: 0.741 0.754 0.985 0.988 0.992 eigenvectors (columns): 0.006 0.040 0.158 -0.015 0.987 0.597 0.526 -0.256 -0.548 0.007 -0.517 0.600 -0.544 0.268 0.070 -0.092 0.595 0.778 0.105 -0.146 0.606 0.083 -0.094 0.785 0.020 occupation matrix ns (before diag.): 0.992 -0.006 -0.004 -0.006 -0.002 -0.006 0.835 0.002 -0.059 -0.100 -0.004 0.002 0.837 -0.094 0.066 -0.006 -0.059 -0.094 0.902 0.002 -0.002 -0.100 0.066 0.002 0.896 SPIN 2 eigenvalues: 0.066 0.068 0.070 0.181 0.184 eigenvectors (columns): -0.551 0.831 -0.073 0.007 -0.022 0.489 0.294 -0.162 -0.344 -0.728 0.108 0.107 0.581 0.718 -0.353 -0.402 -0.336 -0.613 0.384 -0.450 -0.533 -0.315 0.506 -0.468 -0.377 occupation matrix ns (before diag.): 0.068 0.002 0.002 0.001 -0.000 0.002 0.142 0.002 0.024 0.050 0.002 0.002 0.141 0.049 -0.022 0.001 0.024 0.049 0.109 -0.002 -0.000 0.050 -0.022 -0.002 0.109 ------------------------ ATOM 103 ------------------------ Tr[ns(103)] (up, down, total) = 4.41604 0.59266 5.00870 Atomic magnetic moment for atom 103 = 3.82338 SPIN 1 eigenvalues: 0.689 0.771 0.983 0.985 0.988 eigenvectors (columns): 0.033 0.012 -0.006 0.651 0.758 0.549 0.606 -0.531 0.148 -0.165 0.585 -0.521 0.248 0.424 -0.380 0.594 -0.088 0.193 -0.600 0.492 0.040 0.594 0.787 0.119 -0.107 occupation matrix ns (before diag.): 0.987 -0.007 -0.005 -0.005 -0.002 -0.007 0.816 -0.027 -0.085 -0.083 -0.005 -0.027 0.826 -0.114 0.059 -0.005 -0.085 -0.114 0.880 0.004 -0.002 -0.083 0.059 0.004 0.908 SPIN 2 eigenvalues: 0.068 0.069 0.073 0.182 0.201 eigenvectors (columns): -0.503 -0.491 -0.711 -0.012 -0.030 -0.075 0.501 -0.262 -0.673 -0.471 -0.513 0.085 0.324 0.450 -0.650 0.668 -0.405 -0.169 0.104 -0.592 -0.182 -0.580 0.542 -0.578 -0.063 occupation matrix ns (before diag.): 0.071 0.003 0.001 0.003 -0.000 0.003 0.150 0.006 0.029 0.047 0.001 0.006 0.148 0.056 -0.023 0.003 0.029 0.056 0.116 -0.002 -0.000 0.047 -0.023 -0.002 0.109 ------------------------ ATOM 104 ------------------------ Tr[ns(104)] (up, down, total) = 4.35783 0.63291 4.99074 Atomic magnetic moment for atom 104 = 3.72492 SPIN 1 eigenvalues: 0.683 0.722 0.983 0.983 0.987 eigenvectors (columns): 0.002 -0.045 0.845 -0.337 -0.414 -0.002 -0.833 -0.129 -0.489 0.224 0.786 -0.020 0.314 0.179 0.501 0.478 -0.331 -0.249 0.301 -0.714 -0.392 -0.441 0.331 0.724 0.131 occupation matrix ns (before diag.): 0.983 -0.010 -0.002 -0.003 -0.005 -0.010 0.802 -0.004 -0.072 -0.096 -0.002 -0.004 0.799 -0.116 0.090 -0.003 -0.072 -0.116 0.888 0.018 -0.005 -0.096 0.090 0.018 0.886 SPIN 2 eigenvalues: 0.072 0.074 0.077 0.200 0.209 eigenvectors (columns): -0.165 0.542 -0.823 0.040 0.004 -0.311 0.341 0.326 0.801 0.197 0.508 0.312 0.110 0.209 -0.767 -0.361 -0.644 -0.335 0.380 -0.446 0.698 -0.280 -0.302 0.411 0.417 occupation matrix ns (before diag.): 0.076 0.003 0.001 0.002 0.003 0.003 0.160 0.001 0.026 0.053 0.001 0.001 0.159 0.056 -0.033 0.002 0.026 0.056 0.119 -0.005 0.003 0.053 -0.033 -0.005 0.118 Number of occupied Hubbard levels = 120.2468 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.06E-08, avg # of iterations = 2.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 10275.7 secs total energy = -16358.32729019 Ry estimated scf accuracy < 0.00074287 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 7.08E-08, avg # of iterations = 1.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 10336.1 secs total energy = -16358.32722346 Ry estimated scf accuracy < 0.00034297 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 3.27E-08, avg # of iterations = 2.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 10410.8 secs total energy = -16358.32724777 Ry estimated scf accuracy < 0.00019277 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 1.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 10471.1 secs total energy = -16358.32726780 Ry estimated scf accuracy < 0.00003003 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.86E-09, avg # of iterations = 2.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 10536.9 secs total energy = -16358.32727125 Ry estimated scf accuracy < 0.00001325 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 1.4 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 10598.8 secs total energy = -16358.32727360 Ry estimated scf accuracy < 0.00000473 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 4.51E-10, avg # of iterations = 2.4 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 10671.9 secs total energy = -16358.32727438 Ry estimated scf accuracy < 0.00000160 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 2.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 10736.1 secs total energy = -16358.32727466 Ry estimated scf accuracy < 0.00000064 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 6.08E-11, avg # of iterations = 2.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 10803.7 secs total energy = -16358.32727479 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 10 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 2.9 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 10875.7 secs total energy = -16358.32727486 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 11 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 1.2 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 10937.3 secs total energy = -16358.32727489 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 12 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 3.91E-12, avg # of iterations = 2.1 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 11006.2 secs total energy = -16358.32727491 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 13 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.52E-12, avg # of iterations = 1.1 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 11066.5 secs total energy = -16358.32727492 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 14 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.34E-12, avg # of iterations = 2.5 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 11142.6 secs total energy = -16358.32727492 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 15 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.50E-13, avg # of iterations = 2.6 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 11215.2 secs total energy = -16358.32727492 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 16 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.09E-13, avg # of iterations = 2.2 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 11285.9 secs total energy = -16358.32727492 Ry estimated scf accuracy < 5.6E-10 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 17 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 11347.1 secs total energy = -16358.32727492 Ry estimated scf accuracy < 3.2E-10 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 18 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.5 negative rho (up, down): 2.310E-01 2.503E-01 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.071) charge= 11.8588 magn= 3.3717 atom 2 (R=0.071) charge= 11.8513 magn= 3.2964 atom 3 (R=0.071) charge= 11.8556 magn= 3.3422 atom 4 (R=0.071) charge= 11.8635 magn= 3.4378 atom 5 (R=0.071) charge= 5.3454 magn= -0.0641 atom 6 (R=0.071) charge= 5.3504 magn= -0.0604 atom 7 (R=0.071) charge= 5.3444 magn= -0.0727 atom 8 (R=0.071) charge= 5.3456 magn= -0.0705 atom 9 (R=0.071) charge= 5.3390 magn= -0.0653 atom 10 (R=0.071) charge= 5.3512 magn= -0.0614 atom 11 (R=0.071) charge= 5.3499 magn= -0.0718 atom 12 (R=0.071) charge= 5.3369 magn= -0.0742 atom 13 (R=0.071) charge= 5.3445 magn= -0.0609 atom 14 (R=0.071) charge= 5.3495 magn= -0.0631 atom 15 (R=0.071) charge= 5.3472 magn= -0.0659 atom 16 (R=0.071) charge= 5.3560 magn= -0.0556 atom 17 (R=0.092) charge= 7.1729 magn= 0.0043 atom 18 (R=0.092) charge= 7.1745 magn= 0.0037 atom 19 (R=0.089) charge= 6.3963 magn= 0.0112 atom 20 (R=0.089) charge= 6.3933 magn= 0.0119 atom 21 (R=0.071) charge= 11.8542 magn= 3.3408 atom 22 (R=0.071) charge= 11.8583 magn= 3.3909 atom 23 (R=0.071) charge= 11.8561 magn= 3.3452 atom 24 (R=0.071) charge= 11.8563 magn= 3.3421 atom 25 (R=0.071) charge= 5.3482 magn= -0.0578 atom 26 (R=0.071) charge= 5.3526 magn= -0.0613 atom 27 (R=0.071) charge= 5.3420 magn= -0.0682 atom 28 (R=0.071) charge= 5.3426 magn= -0.0751 atom 29 (R=0.071) charge= 5.3534 magn= -0.0549 atom 30 (R=0.071) charge= 5.3571 magn= -0.0619 atom 31 (R=0.071) charge= 5.3461 magn= -0.0634 atom 32 (R=0.071) charge= 5.3470 magn= -0.0643 atom 33 (R=0.071) charge= 5.3376 magn= -0.0706 atom 34 (R=0.071) charge= 5.3406 magn= -0.0709 atom 35 (R=0.071) charge= 5.3468 magn= -0.0606 atom 36 (R=0.071) charge= 5.3568 magn= -0.0549 atom 37 (R=0.092) charge= 7.1695 magn= 0.0041 atom 38 (R=0.089) charge= 6.3959 magn= 0.0116 atom 39 (R=0.089) charge= 6.3919 magn= 0.0126 atom 40 (R=0.089) charge= 6.3979 magn= 0.0112 atom 41 (R=0.071) charge= 11.8563 magn= 3.3515 atom 42 (R=0.071) charge= 11.8534 magn= 3.3069 atom 43 (R=0.071) charge= 11.8586 magn= 3.4014 atom 44 (R=0.071) charge= 11.8521 magn= 3.3208 atom 45 (R=0.089) charge= 6.3963 magn= 0.0115 atom 46 (R=0.092) charge= 7.1722 magn= 0.0042 atom 47 (R=0.089) charge= 6.3970 magn= 0.0115 atom 48 (R=0.089) charge= 6.3968 magn= 0.0121 atom 49 (R=0.071) charge= 5.3457 magn= -0.0666 atom 50 (R=0.071) charge= 5.3512 magn= -0.0598 atom 51 (R=0.071) charge= 5.3514 magn= -0.0605 atom 52 (R=0.071) charge= 5.3512 magn= -0.0587 atom 53 (R=0.071) charge= 5.3492 magn= -0.0682 atom 54 (R=0.071) charge= 5.3440 magn= -0.0577 atom 55 (R=0.071) charge= 5.3428 magn= -0.0576 atom 56 (R=0.071) charge= 5.3531 magn= -0.0623 atom 57 (R=0.071) charge= 5.3357 magn= -0.0658 atom 58 (R=0.071) charge= 5.3449 magn= -0.0687 atom 59 (R=0.071) charge= 5.3473 magn= -0.0619 atom 60 (R=0.071) charge= 5.3544 magn= -0.0595 atom 61 (R=0.071) charge= 11.8548 magn= 3.3309 atom 62 (R=0.071) charge= 11.8667 magn= 3.4472 atom 63 (R=0.071) charge= 11.8620 magn= 3.3797 atom 64 (R=0.071) charge= 11.8538 magn= 3.3147 atom 65 (R=0.071) charge= 5.3501 magn= -0.0605 atom 66 (R=0.071) charge= 5.3493 magn= -0.0573 atom 67 (R=0.071) charge= 5.3543 magn= -0.0586 atom 68 (R=0.071) charge= 5.3454 magn= -0.0763 atom 69 (R=0.071) charge= 5.3388 magn= -0.0652 atom 70 (R=0.071) charge= 5.3398 magn= -0.0695 atom 71 (R=0.071) charge= 5.3406 magn= -0.0658 atom 72 (R=0.071) charge= 5.3516 magn= -0.0668 atom 73 (R=0.071) charge= 5.3525 magn= -0.0612 atom 74 (R=0.071) charge= 5.3505 magn= -0.0512 atom 75 (R=0.071) charge= 5.3458 magn= -0.0699 atom 76 (R=0.071) charge= 5.3491 magn= -0.0682 atom 77 (R=0.089) charge= 6.3966 magn= 0.0117 atom 78 (R=0.089) charge= 6.3978 magn= 0.0112 atom 79 (R=0.092) charge= 7.1711 magn= 0.0041 atom 80 (R=0.089) charge= 6.3954 magn= 0.0123 atom 81 (R=0.071) charge= 11.8569 magn= 3.3539 atom 82 (R=0.071) charge= 11.8537 magn= 3.3164 atom 83 (R=0.071) charge= 11.8553 magn= 3.3298 atom 84 (R=0.071) charge= 11.8645 magn= 3.4352 atom 85 (R=0.089) charge= 6.3972 magn= 0.0114 atom 86 (R=0.089) charge= 6.3966 magn= 0.0112 atom 87 (R=0.092) charge= 7.1721 magn= 0.0042 atom 88 (R=0.089) charge= 6.3952 magn= 0.0122 atom 89 (R=0.071) charge= 5.3513 magn= -0.0638 atom 90 (R=0.071) charge= 5.3560 magn= -0.0518 atom 91 (R=0.071) charge= 5.3473 magn= -0.0773 atom 92 (R=0.071) charge= 5.3514 magn= -0.0610 atom 93 (R=0.071) charge= 5.3528 magn= -0.0540 atom 94 (R=0.071) charge= 5.3507 magn= -0.0585 atom 95 (R=0.071) charge= 5.3362 magn= -0.0745 atom 96 (R=0.071) charge= 5.3509 magn= -0.0580 atom 97 (R=0.071) charge= 5.3432 magn= -0.0602 atom 98 (R=0.071) charge= 5.3437 magn= -0.0705 atom 99 (R=0.071) charge= 5.3449 magn= -0.0709 atom 100 (R=0.071) charge= 5.3415 magn= -0.0597 atom 101 (R=0.071) charge= 11.8522 magn= 3.3191 atom 102 (R=0.071) charge= 11.8606 magn= 3.4091 atom 103 (R=0.071) charge= 11.8586 magn= 3.3631 atom 104 (R=0.071) charge= 11.8495 magn= 3.2878 atom 105 (R=0.089) charge= 6.3958 magn= 0.0120 atom 106 (R=0.089) charge= 6.3928 magn= 0.0126 atom 107 (R=0.092) charge= 7.1732 magn= 0.0041 atom 108 (R=0.089) charge= 6.3940 magn= 0.0116 atom 109 (R=0.071) charge= 5.3533 magn= -0.0606 atom 110 (R=0.071) charge= 5.3376 magn= -0.0663 atom 111 (R=0.071) charge= 5.3528 magn= -0.0600 atom 112 (R=0.071) charge= 5.3506 magn= -0.0581 atom 113 (R=0.071) charge= 5.3491 magn= -0.0639 atom 114 (R=0.071) charge= 5.3538 magn= -0.0622 atom 115 (R=0.071) charge= 5.3464 magn= -0.0560 atom 116 (R=0.071) charge= 5.3421 magn= -0.0670 atom 117 (R=0.071) charge= 5.3483 magn= -0.0574 atom 118 (R=0.071) charge= 5.3395 magn= -0.0672 atom 119 (R=0.071) charge= 5.3492 magn= -0.0668 atom 120 (R=0.071) charge= 5.3463 magn= -0.0719 total cpu time spent up to now is 11409.7 secs End of self-consistent calculation =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.42972 0.58989 5.01960 Atomic magnetic moment for atom 1 = 3.83983 SPIN 1 eigenvalues: 0.702 0.765 0.984 0.986 0.992 eigenvectors (columns): -0.017 -0.011 -0.775 0.576 -0.257 0.108 0.813 0.346 0.357 -0.282 0.797 -0.147 -0.045 -0.271 -0.518 0.427 -0.354 0.348 0.648 0.389 0.414 0.437 -0.395 -0.217 0.659 occupation matrix ns (before diag.): 0.985 0.004 0.004 0.001 0.001 0.004 0.837 0.003 0.050 -0.092 0.004 0.003 0.803 -0.109 -0.081 0.001 0.050 -0.109 0.907 -0.014 0.001 -0.092 -0.081 -0.014 0.898 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.183 0.196 eigenvectors (columns): 0.304 0.493 0.815 -0.010 -0.024 -0.383 -0.283 0.331 0.768 0.273 -0.426 0.401 -0.065 -0.304 0.749 0.299 -0.698 0.318 -0.392 0.412 0.700 0.173 -0.348 0.406 0.440 occupation matrix ns (before diag.): 0.072 -0.001 -0.002 -0.001 -0.003 -0.001 0.146 -0.001 -0.019 0.051 -0.002 -0.001 0.151 0.052 0.028 -0.001 -0.019 0.052 0.109 0.004 -0.003 0.051 0.028 0.004 0.112 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 4.36393 0.62877 4.99269 Atomic magnetic moment for atom 2 = 3.73516 SPIN 1 eigenvalues: 0.676 0.735 0.983 0.983 0.986 eigenvectors (columns): -0.027 -0.032 0.013 0.938 -0.343 0.798 -0.094 -0.040 0.222 0.552 0.069 0.816 -0.573 0.032 -0.015 -0.304 0.475 0.637 0.179 0.494 0.516 0.315 0.514 -0.193 -0.578 occupation matrix ns (before diag.): 0.983 0.005 0.007 0.001 0.007 0.005 0.787 0.002 0.086 -0.120 0.007 0.002 0.817 -0.090 -0.074 0.001 0.086 -0.090 0.899 0.010 0.007 -0.120 -0.074 0.010 0.878 SPIN 2 eigenvalues: 0.071 0.074 0.076 0.197 0.210 eigenvectors (columns): -0.286 -0.306 0.908 -0.022 -0.015 -0.510 0.306 -0.044 -0.015 0.803 0.229 0.463 0.248 0.820 -0.002 -0.647 -0.390 -0.328 0.499 -0.271 0.433 -0.668 -0.073 0.280 0.531 occupation matrix ns (before diag.): 0.076 -0.002 -0.002 -0.002 -0.002 -0.002 0.161 -0.001 -0.031 0.058 -0.002 -0.001 0.157 0.051 0.028 -0.002 -0.031 0.051 0.114 -0.002 -0.002 0.058 0.028 -0.002 0.122 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 4.40242 0.60434 5.00676 Atomic magnetic moment for atom 3 = 3.79808 SPIN 1 eigenvalues: 0.675 0.770 0.983 0.983 0.991 eigenvectors (columns): -0.038 -0.037 -0.222 -0.899 -0.375 0.703 0.394 -0.024 -0.261 0.531 -0.405 0.712 0.557 -0.136 -0.034 -0.526 0.235 -0.660 -0.026 0.481 0.252 0.531 -0.452 0.324 -0.588 occupation matrix ns (before diag.): 0.984 0.010 0.001 -0.006 0.009 0.010 0.800 0.028 0.096 -0.102 0.001 0.028 0.825 -0.101 -0.049 -0.006 0.096 -0.101 0.888 0.012 0.009 -0.102 -0.049 0.012 0.906 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.184 0.206 eigenvectors (columns): 0.120 0.711 0.692 -0.016 -0.021 0.392 0.283 -0.329 0.542 0.603 -0.420 0.314 -0.253 0.599 -0.550 0.779 -0.228 0.087 0.208 -0.539 -0.219 -0.513 0.585 0.551 0.207 occupation matrix ns (before diag.): 0.074 -0.004 -0.000 0.001 0.000 -0.004 0.153 -0.007 -0.033 0.050 -0.000 -0.007 0.152 0.055 0.021 0.001 -0.033 0.055 0.113 -0.001 0.000 0.050 0.021 -0.001 0.113 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 4.48850 0.55432 5.04283 Atomic magnetic moment for atom 4 = 3.93418 SPIN 1 eigenvalues: 0.734 0.782 0.986 0.991 0.995 eigenvectors (columns): -0.036 0.007 -0.267 -0.584 0.766 0.310 0.744 0.568 -0.108 0.123 0.712 -0.338 0.031 -0.511 -0.343 0.359 -0.464 0.390 0.480 0.523 0.517 0.341 -0.673 0.395 0.088 occupation matrix ns (before diag.): 0.993 0.003 0.006 0.006 0.004 0.003 0.849 -0.005 0.043 -0.092 0.006 -0.005 0.838 -0.099 -0.071 0.006 0.043 -0.099 0.913 -0.013 0.004 -0.092 -0.071 -0.013 0.896 SPIN 2 eigenvalues: 0.064 0.067 0.070 0.170 0.184 eigenvectors (columns): -0.638 0.676 -0.367 -0.000 -0.032 0.320 0.054 -0.496 0.670 0.447 0.322 0.454 0.218 -0.465 0.653 -0.239 -0.522 -0.573 -0.485 0.326 -0.574 -0.249 0.493 0.315 0.516 occupation matrix ns (before diag.): 0.066 -0.001 -0.002 -0.001 -0.004 -0.001 0.137 0.001 -0.015 0.049 -0.002 0.001 0.139 0.048 0.025 -0.001 -0.015 0.048 0.104 0.003 -0.004 0.049 0.025 0.003 0.108 ------------------------ ATOM 21 ------------------------ Tr[ns( 21)] (up, down, total) = 4.40711 0.60701 5.01412 Atomic magnetic moment for atom 21 = 3.80010 SPIN 1 eigenvalues: 0.697 0.749 0.985 0.988 0.989 eigenvectors (columns): 0.001 -0.059 0.987 -0.086 0.122 -0.216 -0.806 -0.076 -0.525 -0.144 0.762 -0.228 0.072 0.183 -0.573 0.408 -0.404 -0.098 0.254 0.772 -0.454 -0.362 0.072 0.786 -0.199 occupation matrix ns (before diag.): 0.984 -0.011 -0.004 -0.005 -0.005 -0.011 0.819 0.004 -0.052 -0.098 -0.004 0.004 0.807 -0.113 0.081 -0.005 -0.052 -0.113 0.901 0.019 -0.005 -0.098 0.081 0.019 0.897 SPIN 2 eigenvalues: 0.070 0.072 0.076 0.187 0.201 eigenvectors (columns): 0.370 0.608 0.701 0.044 0.006 0.412 0.115 -0.369 0.766 0.306 -0.359 0.437 -0.204 0.322 -0.731 0.147 -0.652 0.466 0.408 -0.412 -0.737 0.027 0.338 0.376 0.449 occupation matrix ns (before diag.): 0.074 0.003 0.001 0.003 0.004 0.003 0.152 0.000 0.019 0.051 0.001 0.000 0.153 0.054 -0.029 0.003 0.019 0.054 0.114 -0.005 0.004 0.051 -0.029 -0.005 0.114 ------------------------ ATOM 22 ------------------------ Tr[ns( 22)] (up, down, total) = 4.44820 0.57950 5.02770 Atomic magnetic moment for atom 22 = 3.86870 SPIN 1 eigenvalues: 0.727 0.756 0.985 0.988 0.992 eigenvectors (columns): 0.002 -0.013 0.168 0.060 0.984 -0.297 -0.756 0.568 -0.087 -0.101 0.719 -0.308 0.051 0.619 -0.052 0.363 -0.474 -0.513 -0.606 0.117 -0.513 -0.330 -0.619 0.489 0.072 occupation matrix ns (before diag.): 0.992 -0.003 -0.002 -0.001 -0.000 -0.003 0.831 0.001 -0.054 -0.097 -0.002 0.001 0.831 -0.102 0.073 -0.001 -0.054 -0.102 0.901 0.011 -0.000 -0.097 0.073 0.011 0.893 SPIN 2 eigenvalues: 0.067 0.070 0.071 0.182 0.189 eigenvectors (columns): 0.548 0.817 0.180 0.015 0.007 0.363 -0.167 -0.422 0.671 0.459 -0.346 0.315 -0.389 0.462 -0.645 0.180 -0.288 0.729 0.504 -0.314 -0.645 0.351 0.327 0.284 0.523 occupation matrix ns (before diag.): 0.069 0.001 0.001 0.000 0.002 0.001 0.146 0.000 0.020 0.050 0.001 0.000 0.143 0.050 -0.026 0.000 0.020 0.050 0.111 -0.003 0.002 0.050 -0.026 -0.003 0.111 ------------------------ ATOM 23 ------------------------ Tr[ns( 23)] (up, down, total) = 4.40404 0.60295 5.00700 Atomic magnetic moment for atom 23 = 3.80109 SPIN 1 eigenvalues: 0.687 0.759 0.983 0.986 0.988 eigenvectors (columns): -0.019 0.012 0.784 0.615 0.077 -0.803 0.187 -0.205 0.289 -0.442 0.175 0.777 0.312 -0.362 -0.371 -0.210 0.549 -0.184 0.120 0.778 -0.530 -0.245 0.460 -0.627 0.235 occupation matrix ns (before diag.): 0.984 -0.005 -0.002 -0.002 -0.003 -0.005 0.786 0.010 -0.075 -0.116 -0.002 0.010 0.840 -0.086 0.070 -0.002 -0.075 -0.086 0.906 -0.002 -0.003 -0.116 0.070 -0.002 0.888 SPIN 2 eigenvalues: 0.069 0.071 0.074 0.186 0.203 eigenvectors (columns): -0.293 0.528 0.797 -0.010 0.014 -0.486 -0.309 0.011 -0.130 0.807 0.261 -0.398 0.352 -0.796 -0.128 0.000 0.669 -0.454 -0.563 0.172 0.781 0.139 0.188 0.182 0.550 occupation matrix ns (before diag.): 0.073 0.001 0.002 -0.000 0.002 0.001 0.158 -0.001 0.027 0.056 0.002 -0.001 0.146 0.048 -0.026 -0.000 0.027 0.048 0.112 0.000 0.002 0.056 -0.026 0.000 0.114 ------------------------ ATOM 24 ------------------------ Tr[ns( 24)] (up, down, total) = 4.40182 0.60502 5.00684 Atomic magnetic moment for atom 24 = 3.79681 SPIN 1 eigenvalues: 0.695 0.750 0.983 0.986 0.988 eigenvectors (columns): -0.047 0.025 -0.741 -0.669 -0.023 -0.772 -0.275 0.185 -0.144 -0.523 -0.276 0.759 0.378 -0.380 0.246 -0.468 0.341 -0.516 0.611 0.159 -0.328 -0.480 0.086 -0.119 0.800 occupation matrix ns (before diag.): 0.984 -0.008 -0.008 -0.009 -0.001 -0.008 0.795 -0.013 -0.083 -0.106 -0.008 -0.013 0.827 -0.098 0.060 -0.009 -0.083 -0.098 0.894 -0.006 -0.001 -0.106 0.060 -0.006 0.901 SPIN 2 eigenvalues: 0.068 0.073 0.074 0.187 0.202 eigenvectors (columns): -0.253 0.508 -0.823 -0.013 0.031 0.509 -0.133 -0.219 0.421 0.706 0.230 0.486 0.256 -0.687 0.416 -0.595 -0.535 -0.124 -0.329 0.486 -0.520 0.449 0.441 0.492 0.304 occupation matrix ns (before diag.): 0.074 0.003 0.003 0.002 -0.001 0.003 0.156 0.004 0.030 0.053 0.003 0.004 0.149 0.053 -0.022 0.002 0.030 0.053 0.114 -0.001 -0.001 0.053 -0.022 -0.001 0.111 ------------------------ ATOM 41 ------------------------ Tr[ns( 41)] (up, down, total) = 4.40738 0.59874 5.00613 Atomic magnetic moment for atom 41 = 3.80864 SPIN 1 eigenvalues: 0.686 0.766 0.983 0.985 0.988 eigenvectors (columns): -0.019 -0.055 -0.021 0.679 0.732 -0.127 0.803 -0.535 -0.147 0.178 0.779 0.087 -0.289 0.412 -0.364 0.534 -0.240 -0.146 -0.588 0.538 0.302 0.536 0.780 -0.040 0.108 occupation matrix ns (before diag.): 0.986 0.009 0.005 0.001 0.008 0.009 0.839 0.014 0.063 -0.082 0.005 0.014 0.802 -0.121 -0.080 0.001 0.063 -0.121 0.888 -0.020 0.008 -0.082 -0.080 -0.020 0.894 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.185 0.202 eigenvectors (columns): -0.418 0.761 -0.495 -0.045 -0.016 -0.069 -0.307 -0.488 0.814 0.015 -0.552 -0.196 0.144 -0.049 0.796 0.638 0.017 -0.506 -0.253 0.522 0.331 0.537 0.490 0.519 0.305 occupation matrix ns (before diag.): 0.071 -0.004 -0.002 0.002 -0.004 -0.004 0.147 -0.003 -0.022 0.048 -0.002 -0.003 0.153 0.057 0.030 0.002 -0.022 0.057 0.113 0.005 -0.004 0.048 0.030 0.005 0.114 ------------------------ ATOM 42 ------------------------ Tr[ns( 42)] (up, down, total) = 4.37136 0.62320 4.99457 Atomic magnetic moment for atom 42 = 3.74816 SPIN 1 eigenvalues: 0.671 0.748 0.983 0.983 0.987 eigenvectors (columns): 0.028 0.050 -0.766 -0.500 0.400 -0.657 -0.485 0.332 -0.415 0.224 0.507 -0.616 -0.032 -0.367 -0.478 0.540 -0.169 0.369 0.038 0.737 -0.140 -0.595 -0.407 0.665 0.135 occupation matrix ns (before diag.): 0.983 0.012 0.002 -0.002 0.008 0.012 0.793 0.034 0.092 -0.096 0.002 0.034 0.815 -0.111 -0.064 -0.002 0.092 -0.111 0.887 0.000 0.008 -0.096 -0.064 0.000 0.894 SPIN 2 eigenvalues: 0.071 0.073 0.076 0.193 0.210 eigenvectors (columns): -0.267 0.428 0.862 0.036 0.023 -0.481 0.225 -0.222 -0.547 -0.608 0.266 0.509 -0.162 -0.577 0.557 -0.668 -0.470 0.021 -0.211 0.537 0.425 -0.534 0.425 -0.567 -0.179 occupation matrix ns (before diag.): 0.075 -0.005 -0.001 0.000 -0.002 -0.005 0.159 -0.008 -0.031 0.052 -0.001 -0.008 0.156 0.056 0.025 0.000 -0.031 0.056 0.117 0.002 -0.002 0.052 0.025 0.002 0.116 ------------------------ ATOM 43 ------------------------ Tr[ns( 43)] (up, down, total) = 4.45474 0.57271 5.02746 Atomic magnetic moment for atom 43 = 3.88203 SPIN 1 eigenvalues: 0.715 0.774 0.985 0.989 0.992 eigenvectors (columns): 0.014 0.018 -0.151 0.023 0.988 -0.366 -0.697 -0.252 -0.563 -0.007 -0.702 0.387 0.530 -0.260 0.090 -0.280 0.524 -0.787 -0.112 -0.123 -0.542 -0.301 -0.114 0.776 -0.022 occupation matrix ns (before diag.): 0.992 0.004 0.002 -0.002 0.003 0.004 0.847 -0.012 0.050 -0.099 0.002 -0.012 0.820 -0.096 -0.079 -0.002 0.050 -0.096 0.906 -0.008 0.003 -0.099 -0.079 -0.008 0.889 SPIN 2 eigenvalues: 0.067 0.069 0.069 0.179 0.189 eigenvectors (columns): -0.759 0.650 0.033 -0.008 -0.014 0.385 0.465 0.028 0.669 0.433 0.015 0.056 -0.585 -0.455 0.668 0.211 0.209 0.758 -0.495 0.304 -0.480 -0.560 0.285 0.316 0.523 occupation matrix ns (before diag.): 0.068 -0.001 -0.001 0.000 -0.002 -0.001 0.140 0.001 -0.021 0.051 -0.001 0.001 0.145 0.049 0.026 0.000 -0.021 0.049 0.107 0.002 -0.002 0.051 0.026 0.002 0.112 ------------------------ ATOM 44 ------------------------ Tr[ns( 44)] (up, down, total) = 4.38652 0.61590 5.00241 Atomic magnetic moment for atom 44 = 3.77062 SPIN 1 eigenvalues: 0.682 0.747 0.983 0.985 0.988 eigenvectors (columns): -0.016 -0.018 -0.750 0.660 -0.038 0.793 -0.096 -0.156 -0.193 -0.548 0.068 0.825 0.321 0.374 -0.269 -0.291 0.472 -0.542 -0.618 -0.131 0.531 0.295 -0.127 -0.078 0.780 occupation matrix ns (before diag.): 0.984 0.003 0.004 -0.000 0.004 0.003 0.793 0.003 0.081 -0.122 0.004 0.003 0.822 -0.086 -0.069 -0.000 0.081 -0.086 0.906 0.013 0.004 -0.122 -0.069 0.013 0.881 SPIN 2 eigenvalues: 0.069 0.074 0.076 0.191 0.206 eigenvectors (columns): -0.326 0.613 -0.720 -0.019 -0.002 -0.540 -0.261 0.019 0.022 0.800 0.142 -0.375 -0.405 0.820 -0.040 -0.547 0.332 0.519 0.489 -0.287 0.531 0.553 0.220 0.295 0.526 occupation matrix ns (before diag.): 0.075 -0.001 -0.001 -0.003 -0.000 -0.001 0.157 -0.002 -0.031 0.058 -0.001 -0.002 0.153 0.048 0.025 -0.003 -0.031 0.048 0.112 -0.002 -0.000 0.058 0.025 -0.002 0.119 ------------------------ ATOM 61 ------------------------ Tr[ns( 61)] (up, down, total) = 4.38717 0.60862 4.99580 Atomic magnetic moment for atom 61 = 3.77855 SPIN 1 eigenvalues: 0.671 0.764 0.982 0.983 0.987 eigenvectors (columns): -0.006 0.026 -0.321 -0.867 0.381 -0.661 0.487 -0.479 0.063 -0.304 0.454 0.660 -0.214 0.303 0.470 -0.018 0.569 0.707 -0.348 -0.236 -0.597 -0.055 0.350 0.179 0.697 occupation matrix ns (before diag.): 0.983 -0.004 -0.002 -0.004 0.000 -0.004 0.795 0.023 -0.064 -0.118 -0.002 0.023 0.824 -0.080 0.094 -0.004 -0.064 -0.080 0.912 0.003 0.000 -0.118 0.094 0.003 0.873 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.187 0.208 eigenvectors (columns): 0.293 0.599 0.745 -0.008 0.009 0.516 -0.264 -0.004 -0.344 0.738 -0.219 -0.384 0.391 -0.739 -0.327 -0.109 0.648 -0.484 -0.577 0.037 -0.767 0.068 0.240 0.058 0.589 occupation matrix ns (before diag.): 0.073 0.001 0.002 -0.001 0.002 0.001 0.158 -0.003 0.027 0.058 0.002 -0.003 0.149 0.047 -0.031 -0.001 0.027 0.047 0.111 -0.002 0.002 0.058 -0.031 -0.002 0.117 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 4.48807 0.54765 5.03572 Atomic magnetic moment for atom 62 = 3.94042 SPIN 1 eigenvalues: 0.734 0.788 0.985 0.988 0.992 eigenvectors (columns): -0.007 0.029 0.168 -0.033 0.985 -0.306 0.741 -0.371 -0.468 0.024 -0.722 -0.310 0.467 -0.394 -0.089 -0.610 0.103 -0.232 0.748 0.057 0.112 0.586 0.749 0.253 -0.136 occupation matrix ns (before diag.): 0.992 -0.005 -0.000 -0.001 -0.004 -0.005 0.854 -0.009 -0.063 -0.078 -0.000 -0.009 0.836 -0.105 0.056 -0.001 -0.063 -0.105 0.892 0.006 -0.004 -0.078 0.056 0.006 0.915 SPIN 2 eigenvalues: 0.062 0.066 0.068 0.169 0.183 eigenvectors (columns): 0.611 0.740 0.280 -0.019 0.013 0.095 -0.292 0.502 -0.769 0.249 0.464 -0.293 -0.258 0.246 0.756 -0.624 0.496 0.016 -0.061 0.600 0.114 0.186 -0.777 -0.586 -0.073 occupation matrix ns (before diag.): 0.065 0.002 -0.001 0.003 0.000 0.002 0.135 0.002 0.022 0.043 -0.001 0.002 0.138 0.053 -0.021 0.003 0.022 0.053 0.107 -0.001 0.000 0.043 -0.021 -0.001 0.103 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 4.42816 0.58418 5.01234 Atomic magnetic moment for atom 63 = 3.84398 SPIN 1 eigenvalues: 0.691 0.781 0.983 0.985 0.988 eigenvectors (columns): -0.045 -0.027 -0.864 -0.501 -0.013 -0.656 -0.496 0.206 -0.258 -0.464 -0.484 0.632 -0.243 0.437 -0.342 -0.552 0.210 0.150 -0.240 0.756 -0.171 -0.557 -0.360 0.659 0.311 occupation matrix ns (before diag.): 0.983 -0.011 -0.003 -0.006 -0.006 -0.011 0.809 -0.029 -0.086 -0.089 -0.003 -0.029 0.835 -0.106 0.047 -0.006 -0.086 -0.106 0.888 -0.003 -0.006 -0.089 0.047 -0.003 0.913 SPIN 2 eigenvalues: 0.067 0.069 0.073 0.178 0.199 eigenvectors (columns): 0.015 0.824 0.566 0.013 0.035 -0.349 -0.273 0.357 0.578 0.584 -0.472 0.209 -0.313 -0.563 0.564 0.786 -0.119 0.123 -0.217 0.553 0.194 0.435 -0.662 0.549 0.181 occupation matrix ns (before diag.): 0.070 0.004 0.001 0.002 0.000 0.004 0.150 0.007 0.029 0.048 0.001 0.007 0.145 0.055 -0.019 0.002 0.029 0.055 0.112 -0.001 0.000 0.048 -0.019 -0.001 0.107 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 4.37635 0.61845 4.99480 Atomic magnetic moment for atom 64 = 3.75791 SPIN 1 eigenvalues: 0.678 0.747 0.983 0.983 0.987 eigenvectors (columns): 0.020 0.070 0.448 0.843 -0.289 0.346 0.752 0.413 -0.175 0.337 -0.696 0.368 0.200 -0.294 -0.505 -0.291 0.485 -0.671 0.409 0.250 0.558 0.243 -0.372 -0.075 -0.697 occupation matrix ns (before diag.): 0.982 -0.015 -0.001 -0.006 -0.007 -0.015 0.813 0.007 -0.055 -0.103 -0.001 0.007 0.804 -0.104 0.099 -0.006 -0.055 -0.104 0.902 0.021 -0.007 -0.103 0.099 0.021 0.876 SPIN 2 eigenvalues: 0.070 0.074 0.075 0.193 0.207 eigenvectors (columns): -0.482 -0.184 0.855 0.046 0.025 -0.436 -0.163 -0.331 0.695 0.437 0.265 -0.545 0.026 0.459 -0.650 0.038 0.799 0.176 0.486 -0.304 0.712 -0.065 0.357 0.260 0.542 occupation matrix ns (before diag.): 0.074 0.004 0.001 0.002 0.005 0.004 0.156 0.000 0.022 0.054 0.001 0.000 0.155 0.053 -0.034 0.002 0.022 0.053 0.114 -0.007 0.005 0.054 -0.034 -0.007 0.119 ------------------------ ATOM 81 ------------------------ Tr[ns( 81)] (up, down, total) = 4.40946 0.59766 5.00712 Atomic magnetic moment for atom 81 = 3.81180 SPIN 1 eigenvalues: 0.695 0.758 0.983 0.985 0.988 eigenvectors (columns): -0.024 -0.051 -0.853 -0.519 0.002 0.722 0.372 -0.207 0.272 0.473 -0.388 0.708 -0.280 0.407 -0.322 -0.513 0.259 0.140 -0.230 0.773 0.255 0.539 0.363 -0.662 -0.274 occupation matrix ns (before diag.): 0.983 0.009 0.005 -0.000 0.009 0.009 0.803 0.021 0.086 -0.099 0.005 0.021 0.828 -0.100 -0.058 -0.000 0.086 -0.100 0.895 0.006 0.009 -0.099 -0.058 0.006 0.900 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.187 0.199 eigenvectors (columns): -0.000 0.803 -0.595 0.031 0.013 -0.328 0.308 0.373 -0.553 -0.594 0.476 0.215 0.272 -0.582 0.561 -0.808 -0.066 -0.087 -0.201 0.543 0.118 -0.458 -0.652 -0.560 -0.191 occupation matrix ns (before diag.): 0.072 -0.004 -0.001 0.000 -0.001 -0.004 0.151 -0.005 -0.029 0.050 -0.001 -0.005 0.150 0.054 0.023 0.000 -0.029 0.054 0.112 0.000 -0.001 0.050 0.023 0.000 0.113 ------------------------ ATOM 82 ------------------------ Tr[ns( 82)] (up, down, total) = 4.37755 0.61749 4.99504 Atomic magnetic moment for atom 82 = 3.76007 SPIN 1 eigenvalues: 0.697 0.729 0.983 0.983 0.987 eigenvectors (columns): -0.039 -0.002 0.674 0.638 0.369 0.695 -0.409 -0.400 0.265 0.345 0.363 0.726 0.077 -0.331 0.475 -0.076 0.543 -0.475 0.642 -0.247 0.615 0.101 0.392 0.016 -0.677 occupation matrix ns (before diag.): 0.983 0.008 0.005 -0.001 0.006 0.008 0.802 0.004 0.071 -0.113 0.005 0.004 0.812 -0.093 -0.084 -0.001 0.071 -0.093 0.906 0.000 0.006 -0.113 -0.084 0.000 0.874 SPIN 2 eigenvalues: 0.070 0.072 0.075 0.195 0.204 eigenvectors (columns): 0.027 0.724 -0.689 -0.015 -0.029 0.591 -0.001 -0.006 -0.224 0.775 0.047 -0.389 -0.433 0.790 0.189 0.369 0.506 0.539 0.551 -0.117 -0.715 0.262 0.219 0.150 0.591 occupation matrix ns (before diag.): 0.074 -0.003 -0.001 -0.002 -0.003 -0.003 0.157 -0.003 -0.028 0.057 -0.001 -0.003 0.154 0.050 0.029 -0.002 -0.028 0.050 0.112 0.002 -0.003 0.057 0.029 0.002 0.120 ------------------------ ATOM 83 ------------------------ Tr[ns( 83)] (up, down, total) = 4.38688 0.60988 4.99676 Atomic magnetic moment for atom 83 = 3.77699 SPIN 1 eigenvalues: 0.702 0.733 0.983 0.983 0.987 eigenvectors (columns): -0.031 -0.013 -0.760 0.546 0.351 0.239 0.769 0.364 0.319 0.342 0.762 -0.280 -0.053 -0.340 0.471 0.318 -0.460 0.382 0.695 -0.243 0.510 0.344 -0.376 -0.041 -0.692 occupation matrix ns (before diag.): 0.983 0.005 0.006 0.001 0.005 0.005 0.820 0.003 0.066 -0.101 0.006 0.003 0.801 -0.101 -0.086 0.001 0.066 -0.101 0.902 -0.005 0.005 -0.101 -0.086 -0.005 0.882 SPIN 2 eigenvalues: 0.070 0.071 0.073 0.194 0.200 eigenvectors (columns): -0.300 0.331 -0.894 -0.002 -0.029 0.546 0.184 -0.132 0.668 0.452 0.156 -0.500 -0.258 -0.483 0.652 0.184 0.774 0.217 -0.500 0.265 -0.744 0.087 0.264 0.266 0.546 occupation matrix ns (before diag.): 0.073 -0.002 -0.002 -0.001 -0.003 -0.002 0.152 -0.002 -0.026 0.054 -0.002 -0.002 0.155 0.052 0.030 -0.001 -0.026 0.052 0.111 0.003 -0.003 0.054 0.030 0.003 0.118 ------------------------ ATOM 84 ------------------------ Tr[ns( 84)] (up, down, total) = 4.47934 0.55429 5.03363 Atomic magnetic moment for atom 84 = 3.92504 SPIN 1 eigenvalues: 0.747 0.766 0.985 0.988 0.992 eigenvectors (columns): 0.027 0.041 0.160 0.025 0.986 -0.739 -0.308 0.376 -0.466 -0.016 0.318 -0.721 0.490 0.368 -0.068 0.486 -0.354 -0.263 -0.752 0.063 -0.339 -0.509 -0.724 0.286 0.141 occupation matrix ns (before diag.): 0.992 0.007 0.004 0.000 0.008 0.007 0.835 0.007 0.063 -0.094 0.004 0.007 0.848 -0.094 -0.054 0.000 0.063 -0.094 0.903 -0.001 0.008 -0.094 -0.054 -0.001 0.901 SPIN 2 eigenvalues: 0.065 0.066 0.068 0.176 0.180 eigenvectors (columns): 0.600 0.782 -0.165 0.032 0.009 -0.140 0.249 0.522 -0.633 -0.495 0.453 -0.277 0.275 -0.483 0.639 -0.644 0.484 -0.043 -0.149 0.572 -0.025 -0.121 -0.789 -0.585 -0.137 occupation matrix ns (before diag.): 0.066 -0.003 -0.001 0.000 -0.002 -0.003 0.139 -0.002 -0.022 0.048 -0.001 -0.002 0.138 0.050 0.021 0.000 -0.022 0.050 0.105 0.001 -0.002 0.048 0.021 0.001 0.107 ------------------------ ATOM 101 ------------------------ Tr[ns(101)] (up, down, total) = 4.38538 0.61719 5.00257 Atomic magnetic moment for atom 101 = 3.76820 SPIN 1 eigenvalues: 0.682 0.746 0.984 0.985 0.988 eigenvectors (columns): 0.018 0.035 -0.820 0.570 0.006 0.626 0.525 0.158 0.182 -0.524 -0.503 0.632 0.311 0.421 0.273 -0.051 0.568 -0.446 -0.675 0.140 0.594 0.029 0.082 0.090 0.794 occupation matrix ns (before diag.): 0.984 -0.007 -0.002 -0.005 -0.003 -0.007 0.802 0.015 -0.062 -0.117 -0.002 0.015 0.813 -0.093 0.087 -0.005 -0.062 -0.093 0.907 0.006 -0.003 -0.117 0.087 0.006 0.880 SPIN 2 eigenvalues: 0.070 0.073 0.076 0.192 0.206 eigenvectors (columns): -0.293 0.654 0.697 0.013 0.015 -0.538 -0.222 -0.041 0.389 0.713 0.155 -0.382 0.418 0.719 -0.371 0.175 0.613 -0.512 0.575 -0.020 0.755 0.031 0.275 0.002 0.595 occupation matrix ns (before diag.): 0.074 0.001 0.001 0.000 0.002 0.001 0.158 -0.002 0.025 0.057 0.001 -0.002 0.153 0.049 -0.029 0.000 0.025 0.049 0.113 -0.002 0.002 0.057 -0.029 -0.002 0.119 ------------------------ ATOM 102 ------------------------ Tr[ns(102)] (up, down, total) = 4.46072 0.56900 5.02972 Atomic magnetic moment for atom 102 = 3.89172 SPIN 1 eigenvalues: 0.741 0.754 0.985 0.988 0.992 eigenvectors (columns): 0.007 0.041 0.157 -0.015 0.987 0.597 0.527 -0.257 -0.547 0.006 -0.517 0.600 -0.544 0.270 0.069 -0.094 0.595 0.778 0.104 -0.146 0.606 0.083 -0.092 0.785 0.019 occupation matrix ns (before diag.): 0.992 -0.006 -0.004 -0.007 -0.002 -0.006 0.835 0.002 -0.059 -0.100 -0.004 0.002 0.837 -0.094 0.066 -0.007 -0.059 -0.094 0.902 0.003 -0.002 -0.100 0.066 0.003 0.896 SPIN 2 eigenvalues: 0.066 0.068 0.070 0.181 0.184 eigenvectors (columns): -0.555 0.828 -0.077 0.007 -0.023 0.487 0.294 -0.164 -0.340 -0.730 0.107 0.110 0.581 0.719 -0.349 -0.400 -0.341 -0.611 0.387 -0.448 -0.531 -0.316 0.507 -0.466 -0.379 occupation matrix ns (before diag.): 0.068 0.002 0.002 0.001 -0.000 0.002 0.142 0.002 0.024 0.050 0.002 0.002 0.141 0.049 -0.022 0.001 0.024 0.049 0.109 -0.002 -0.000 0.050 -0.022 -0.002 0.109 ------------------------ ATOM 103 ------------------------ Tr[ns(103)] (up, down, total) = 4.41643 0.59275 5.00918 Atomic magnetic moment for atom 103 = 3.82369 SPIN 1 eigenvalues: 0.689 0.771 0.983 0.985 0.988 eigenvectors (columns): 0.035 0.013 -0.004 0.650 0.759 0.550 0.606 -0.530 0.147 -0.165 0.585 -0.521 0.248 0.425 -0.380 0.594 -0.089 0.194 -0.601 0.490 0.039 0.594 0.787 0.118 -0.108 occupation matrix ns (before diag.): 0.987 -0.008 -0.005 -0.005 -0.002 -0.008 0.816 -0.027 -0.085 -0.083 -0.005 -0.027 0.826 -0.114 0.059 -0.005 -0.085 -0.114 0.880 0.004 -0.002 -0.083 0.059 0.004 0.908 SPIN 2 eigenvalues: 0.068 0.069 0.073 0.182 0.201 eigenvectors (columns): -0.503 -0.491 -0.710 -0.013 -0.031 -0.071 0.500 -0.263 -0.672 -0.473 -0.513 0.088 0.322 0.450 -0.649 0.667 -0.409 -0.165 0.106 -0.591 -0.185 -0.577 0.543 -0.578 -0.064 occupation matrix ns (before diag.): 0.071 0.003 0.001 0.003 -0.000 0.003 0.150 0.006 0.029 0.047 0.001 0.006 0.148 0.056 -0.023 0.003 0.029 0.056 0.116 -0.002 -0.000 0.047 -0.023 -0.002 0.109 ------------------------ ATOM 104 ------------------------ Tr[ns(104)] (up, down, total) = 4.35801 0.63321 4.99123 Atomic magnetic moment for atom 104 = 3.72480 SPIN 1 eigenvalues: 0.684 0.722 0.983 0.983 0.987 eigenvectors (columns): 0.002 -0.046 0.852 -0.315 -0.416 0.002 -0.833 -0.118 -0.492 0.223 0.785 -0.018 0.311 0.186 0.502 0.480 -0.328 -0.257 0.296 -0.713 -0.391 -0.442 0.313 0.732 0.132 occupation matrix ns (before diag.): 0.983 -0.010 -0.002 -0.003 -0.005 -0.010 0.802 -0.004 -0.072 -0.096 -0.002 -0.004 0.799 -0.116 0.090 -0.003 -0.072 -0.116 0.888 0.018 -0.005 -0.096 0.090 0.018 0.886 SPIN 2 eigenvalues: 0.072 0.074 0.077 0.200 0.209 eigenvectors (columns): -0.157 0.542 -0.825 0.041 0.004 -0.309 0.344 0.325 0.802 0.194 0.512 0.307 0.111 0.207 -0.767 -0.367 -0.641 -0.334 0.378 -0.447 0.695 -0.289 -0.300 0.412 0.416 occupation matrix ns (before diag.): 0.076 0.003 0.001 0.002 0.003 0.003 0.160 0.001 0.026 0.053 0.001 0.001 0.159 0.057 -0.033 0.002 0.026 0.057 0.119 -0.005 0.003 0.053 -0.033 -0.005 0.118 Number of occupied Hubbard levels = 120.2520 ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 51403 PWs) bands (ev): -70.1327 -70.1076 -70.0887 -70.0841 -70.0818 -70.0731 -70.0623 -70.0598 -70.0536 -70.0390 -70.0231 -70.0211 -70.0093 -70.0069 -70.0045 -70.0015 -69.9586 -69.9543 -69.9289 -69.9282 -69.9059 -69.8749 -69.8468 -69.8285 -38.8367 -38.8204 -38.8173 -38.8158 -38.8059 -38.8056 -38.7957 -38.7879 -38.7856 -38.7853 -38.7851 -38.7801 -38.7787 -38.7771 -38.7726 -38.7705 -38.7705 -38.7622 -38.7593 -38.7576 -38.7550 -38.7540 -38.7519 -38.7493 -38.7448 -38.7429 -38.7402 -38.7376 -38.7318 -38.7294 -38.7264 -38.7252 -38.7240 -38.7195 -38.7187 -38.7183 -38.7091 -38.7076 -38.7029 -38.7022 -38.7017 -38.6980 -38.6929 -38.6919 -38.6919 -38.6859 -38.6827 -38.6808 -38.6753 -38.6725 -38.6542 -38.6476 -38.6422 -38.6335 -38.6334 -38.6319 -38.6284 -38.6257 -38.6167 -38.6151 -38.6017 -38.6011 -38.5908 -38.5854 -38.5718 -38.5640 -38.5590 -38.5451 -38.5366 -38.5359 -38.5254 -38.5180 -21.5205 -21.5093 -21.4792 -21.4745 -21.4706 -21.4616 -21.4388 -19.4361 -19.4180 -19.4080 -19.3965 -19.3949 -19.3871 -19.3852 -19.3799 -19.3707 -19.3639 -19.3598 -19.3582 -19.3544 -19.3444 -19.3416 -19.3351 -19.3138 -6.9859 -6.9705 -6.9521 -6.7640 -6.7270 -6.6942 -6.6506 -6.6410 -6.6019 -6.5403 -6.5327 -6.4832 -6.4442 -6.4404 -6.4149 -6.3920 -6.3562 -6.3498 -6.2272 -6.1948 -6.1551 -6.1174 -6.1019 -6.0988 -6.0855 -6.0451 -6.0402 -6.0173 -5.9979 -5.9850 -5.9752 -5.9429 -5.9224 -5.9186 -5.9125 -5.8374 -5.7925 -5.7830 -5.7494 -5.7152 -5.6987 -5.6853 -5.6690 -5.6553 -5.6468 -5.6273 -5.6121 -5.5866 -5.5770 -5.5642 -5.5512 -5.5344 -5.5259 -5.5141 -5.5105 -5.5035 -5.4862 -5.4850 -5.4652 -5.4614 -5.4390 -5.4328 -5.4263 -5.4211 -5.4133 -5.3751 -5.3542 -5.3385 -5.3289 -5.3146 -5.2923 -5.2024 -3.7046 -3.5334 -3.5206 -3.5116 -3.4993 -3.4845 -3.4565 -3.4441 -3.4235 -3.4058 -3.3846 -3.3771 -3.3630 -3.3624 -3.3390 -3.3205 -3.3098 -3.2979 -3.2673 -3.2618 -3.2353 -3.1994 -3.0789 -3.0709 -3.0594 -3.0280 -3.0088 -2.9670 -2.9487 -2.9438 -2.9402 -2.9188 -2.9038 -2.8647 -2.8434 -2.8287 -2.8269 -2.8175 -2.8118 -2.7919 -2.7761 -2.7622 -2.7546 -2.7252 -2.7228 -2.6976 -2.6774 -2.6656 -2.6266 -2.6081 -2.5812 -2.5587 -2.5481 -2.5281 -2.5222 -2.4918 -2.4785 -2.4686 -2.4617 -2.4525 -2.4261 -2.4079 -2.3933 -2.3894 -2.3660 -2.3626 -2.3332 -2.3166 -2.2871 -2.2222 -2.1920 -2.1617 5.2871 5.2915 5.2953 5.3546 5.4049 5.4236 5.4525 5.4941 5.5031 5.5046 5.5972 5.6140 5.6346 5.6372 5.6590 5.6684 5.6779 5.6789 5.6872 5.6897 5.6950 5.7399 5.7440 5.7704 5.7897 5.8080 5.8102 5.8261 5.8475 5.9606 5.9718 5.9762 5.9822 5.9850 6.0030 6.0125 6.0160 6.0181 6.0198 6.0269 6.0308 6.0309 6.0349 6.0404 6.0426 6.0615 6.0733 6.0912 6.1046 6.1064 6.1204 6.1281 6.1313 6.1356 6.1619 6.1738 6.1844 6.1911 6.1980 6.2117 6.2180 6.2394 6.2612 6.2891 6.2963 6.3140 6.3293 6.3375 6.3458 6.3525 6.3630 6.3670 6.3746 6.3900 6.3957 6.4051 6.4085 6.4203 6.4389 6.4579 6.4652 6.4676 6.4725 6.4812 6.4862 6.5117 6.5436 6.5625 6.5678 6.5816 6.5875 6.5881 6.6082 6.6194 6.6340 6.6394 6.6606 6.6799 6.7245 6.7454 6.7714 6.7797 6.8776 6.8844 6.8978 6.9286 6.9400 6.9476 6.9728 6.9952 7.0113 7.0278 7.0620 7.0701 7.1006 7.1513 7.1639 7.1718 7.2056 7.2204 7.2630 7.2800 7.3150 7.3323 7.3482 7.3526 7.3681 7.3912 7.4123 7.4233 7.4583 7.4608 7.4860 7.5013 7.5094 7.5414 7.6259 7.6431 7.6480 7.6675 7.7848 8.2380 8.3350 8.3934 8.4470 8.5433 8.5629 8.5763 8.5833 8.6050 8.7229 8.7268 8.7748 8.7911 8.8130 8.8692 9.1130 9.1241 9.1495 9.1684 9.1847 9.1948 9.2011 9.2271 9.2353 9.2391 9.2496 9.2718 9.2821 9.3045 9.3091 9.3242 9.3271 9.3381 9.3491 9.3807 9.3939 9.4021 9.4205 9.4291 9.4469 9.4698 9.4764 9.4924 9.5187 9.5367 9.5500 9.5692 9.5751 9.5862 9.5957 9.6108 9.6240 9.6292 9.6407 9.6482 9.6540 9.6612 9.6738 9.6828 9.6895 9.6932 9.7052 9.7259 9.7371 9.7458 9.7590 9.7604 9.7743 9.7914 9.7945 9.8059 9.8193 9.8286 9.8492 9.8635 9.8776 9.8889 9.8954 9.8992 9.9078 9.9237 9.9386 9.9417 9.9501 9.9607 9.9674 9.9750 9.9788 9.9859 9.9949 10.0044 10.0295 10.0448 10.0472 10.0620 10.0892 10.1057 10.1182 10.1205 10.1269 10.1459 10.1494 10.1572 10.1701 10.1763 10.1807 10.1924 10.1954 10.2042 10.2167 10.2229 10.2257 10.2351 10.2370 10.2455 10.2487 10.2598 10.2687 10.2762 10.2823 10.3105 10.3336 10.3556 10.3649 10.3699 10.3779 10.3993 10.4035 10.4150 10.4264 10.4314 10.4418 10.4509 10.4538 10.4656 10.4759 10.4888 10.5011 10.5172 10.5297 10.5529 10.5604 10.5654 10.5691 10.5817 10.6068 10.6124 10.6422 10.6681 10.7138 10.8381 10.8443 11.3188 11.3598 11.3987 11.5736 11.6288 11.6525 11.6841 11.6925 11.7156 11.7489 11.8310 11.8481 11.8801 12.1298 12.1845 12.2003 12.2432 12.2761 12.3237 12.5455 12.5764 12.6130 12.7233 12.7691 12.8275 12.9001 12.9313 12.9827 13.3733 13.3848 13.3990 13.4080 13.4266 13.4545 13.4865 13.4894 13.5420 13.5603 14.2906 14.3079 14.3317 14.3562 14.3774 15.2855 15.3503 15.3917 15.3935 15.4028 15.4101 15.4129 15.4211 15.4232 15.4316 15.4358 15.4391 15.4474 15.4477 15.4491 15.4523 15.4545 15.4599 15.4626 15.4682 15.4760 15.4787 15.4849 15.4928 15.4939 15.5007 15.5079 15.5108 15.5174 15.5190 k =-0.0002-0.5838-0.0004 ( 51370 PWs) bands (ev): -70.1327 -70.1076 -70.0888 -70.0841 -70.0819 -70.0731 -70.0623 -70.0598 -70.0537 -70.0390 -70.0231 -70.0212 -70.0093 -70.0069 -70.0045 -70.0015 -69.9586 -69.9543 -69.9289 -69.9282 -69.9059 -69.8749 -69.8468 -69.8285 -38.8367 -38.8204 -38.8173 -38.8158 -38.8059 -38.8056 -38.7957 -38.7879 -38.7856 -38.7853 -38.7851 -38.7801 -38.7787 -38.7771 -38.7726 -38.7705 -38.7705 -38.7622 -38.7593 -38.7576 -38.7550 -38.7540 -38.7519 -38.7493 -38.7448 -38.7429 -38.7402 -38.7376 -38.7318 -38.7294 -38.7264 -38.7252 -38.7240 -38.7195 -38.7187 -38.7183 -38.7091 -38.7076 -38.7029 -38.7022 -38.7017 -38.6981 -38.6929 -38.6919 -38.6919 -38.6859 -38.6827 -38.6808 -38.6753 -38.6725 -38.6542 -38.6476 -38.6422 -38.6335 -38.6334 -38.6319 -38.6284 -38.6257 -38.6167 -38.6151 -38.6017 -38.6011 -38.5908 -38.5854 -38.5718 -38.5640 -38.5590 -38.5451 -38.5366 -38.5359 -38.5254 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15.4776 15.4812 15.4888 15.4930 15.4959 15.4986 15.5044 15.5122 15.5234 k =-0.5047-0.2920-0.0001 ( 51370 PWs) bands (ev): -70.1327 -70.1076 -70.0888 -70.0841 -70.0818 -70.0731 -70.0623 -70.0598 -70.0537 -70.0391 -70.0231 -70.0212 -70.0093 -70.0069 -70.0045 -70.0015 -69.9586 -69.9543 -69.9289 -69.9282 -69.9059 -69.8749 -69.8468 -69.8285 -38.8367 -38.8204 -38.8173 -38.8158 -38.8059 -38.8056 -38.7957 -38.7879 -38.7856 -38.7853 -38.7851 -38.7801 -38.7787 -38.7771 -38.7726 -38.7705 -38.7705 -38.7622 -38.7593 -38.7575 -38.7550 -38.7540 -38.7519 -38.7493 -38.7448 -38.7429 -38.7402 -38.7376 -38.7318 -38.7294 -38.7264 -38.7252 -38.7240 -38.7195 -38.7187 -38.7183 -38.7091 -38.7076 -38.7029 -38.7022 -38.7017 -38.6981 -38.6929 -38.6919 -38.6919 -38.6859 -38.6827 -38.6808 -38.6753 -38.6725 -38.6542 -38.6476 -38.6422 -38.6335 -38.6334 -38.6319 -38.6284 -38.6257 -38.6167 -38.6151 -38.6017 -38.6011 -38.5908 -38.5854 -38.5718 -38.5640 -38.5590 -38.5451 -38.5366 -38.5359 -38.5254 -38.5180 -21.5206 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15.4842 15.4868 15.4921 15.4994 15.5029 15.5069 15.5107 15.5182 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 51403 PWs) bands (ev): -65.7668 -65.7307 -65.6985 -65.6834 -65.6785 -65.6531 -65.6523 -65.6447 -65.6407 -65.5904 -65.5869 -65.5808 -65.5728 -65.5665 -65.5549 -65.5409 -65.4793 -65.4737 -65.4285 -65.4140 -65.3819 -65.3171 -65.2738 -65.2676 -34.6155 -34.5928 -34.5882 -34.5709 -34.5702 -34.5608 -34.5573 -34.5477 -34.5288 -34.5222 -34.5219 -34.5147 -34.5135 -34.5100 -34.5025 -34.4877 -34.4842 -34.4791 -34.4727 -34.4597 -34.4535 -34.4491 -34.4481 -34.4413 -34.4346 -34.4221 -34.4193 -34.4150 -34.4145 -34.4087 -34.4069 -34.4062 -34.4037 -34.4019 -34.4014 -34.3827 -34.3769 -34.3672 -34.3655 -34.3600 -34.3563 -34.3506 -34.3463 -34.3410 -34.3277 -34.3052 -34.2995 -34.2989 -34.2981 -34.2949 -34.2926 -34.2858 -34.2646 -34.2531 -34.2438 -34.2375 -34.2211 -34.2136 -34.1976 -34.1870 -34.1773 -34.1715 -34.1619 -34.1545 -34.1490 -34.1248 -34.1209 -34.1057 -34.1004 -34.0827 -34.0293 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8.2665 8.2787 8.2859 8.2979 8.3137 8.3264 8.3456 8.3544 8.3766 8.4003 8.4172 8.4216 8.4419 8.4565 8.4667 8.4836 8.4946 8.5032 8.5069 8.5277 8.5339 8.5466 8.5506 8.5631 8.5906 8.6058 8.6095 8.6247 8.6426 8.6456 8.6611 8.6779 8.7201 8.7298 8.7410 8.7597 8.7751 8.9330 8.9881 8.9951 9.0229 9.0293 9.0366 9.0732 9.0826 9.0898 9.0970 9.1116 9.1304 9.1660 9.1856 9.2037 9.2166 9.2378 9.2468 9.3547 9.4218 9.4283 9.4589 9.5834 9.5889 9.5935 9.6004 9.6262 9.6306 9.6389 9.6405 9.6435 9.6716 9.6892 9.7009 9.7161 9.7377 9.7563 9.7646 9.7962 9.8026 9.8137 9.8185 9.8449 9.8494 9.8713 9.8889 9.9006 9.9065 9.9231 9.9408 9.9521 9.9543 9.9564 9.9732 9.9758 9.9890 9.9941 9.9945 10.0160 10.0359 10.0594 10.0677 10.0765 10.1409 10.1451 10.1684 10.1769 10.1997 10.2039 10.2084 10.2104 10.2205 10.2300 10.2465 10.2562 10.2934 10.3418 10.3725 10.4013 10.4101 10.4182 10.4642 10.4695 10.4906 10.5130 10.5196 10.5720 10.6187 10.6417 10.6779 14.3824 14.4398 14.4494 14.4774 14.4812 14.4972 14.8022 14.8158 14.8411 14.8478 14.8594 14.8719 14.8837 14.8947 14.9013 14.9082 14.9151 14.9388 14.9868 14.9962 15.0149 15.0191 15.0294 15.0428 15.0737 15.0866 15.1057 15.1070 15.1382 15.1577 15.1621 15.1728 15.1843 15.1870 15.1984 15.2063 15.2208 15.2235 15.2341 15.2446 15.2531 15.2665 15.2762 15.2817 15.2959 15.3039 15.3082 15.3158 15.3258 15.3287 15.3341 15.3427 15.3507 15.3579 15.3616 15.3655 15.3715 15.3803 15.3908 15.3940 15.4009 15.4103 15.4169 15.4207 15.4288 15.4320 15.4434 15.4508 15.4543 15.4596 15.4658 15.4668 15.4713 15.4750 15.4815 15.4869 15.4954 15.4981 15.5010 15.5081 15.5101 15.5119 15.5261 15.5263 15.5293 15.5354 15.5380 15.5398 15.5447 15.5509 15.5572 15.5600 15.5702 15.5741 15.5796 15.5910 15.5918 15.5952 15.6014 15.6031 15.6068 15.6084 15.6156 15.6161 15.6219 15.6263 15.6287 15.6292 15.6349 15.6360 15.6395 15.6445 15.6507 15.6530 15.6594 15.6661 15.6675 15.6732 15.6789 15.6806 15.6821 15.6857 15.6921 15.6948 15.6956 15.6983 15.7020 15.7039 15.7073 15.7124 15.7153 15.7174 15.7206 15.7223 15.7254 15.7277 15.7329 15.7355 15.7374 15.7387 15.7405 15.7441 15.7487 15.7494 15.7526 15.7567 15.7592 15.7640 15.7661 15.7692 k =-0.0002-0.5838-0.0004 ( 51370 PWs) bands (ev): -65.7667 -65.7307 -65.6985 -65.6834 -65.6785 -65.6531 -65.6523 -65.6447 -65.6406 -65.5904 -65.5868 -65.5808 -65.5728 -65.5664 -65.5549 -65.5409 -65.4793 -65.4737 -65.4285 -65.4140 -65.3819 -65.3171 -65.2738 -65.2676 -34.6155 -34.5928 -34.5882 -34.5709 -34.5702 -34.5608 -34.5573 -34.5477 -34.5288 -34.5222 -34.5219 -34.5147 -34.5135 -34.5100 -34.5025 -34.4877 -34.4842 -34.4791 -34.4727 -34.4597 -34.4535 -34.4491 -34.4481 -34.4413 -34.4346 -34.4221 -34.4193 -34.4150 -34.4145 -34.4087 -34.4069 -34.4062 -34.4037 -34.4019 -34.4014 -34.3827 -34.3769 -34.3672 -34.3655 -34.3600 -34.3563 -34.3506 -34.3463 -34.3410 -34.3277 -34.3052 -34.2995 -34.2989 -34.2981 -34.2949 -34.2926 -34.2858 -34.2646 -34.2531 -34.2438 -34.2375 -34.2211 -34.2136 -34.1976 -34.1870 -34.1773 -34.1715 -34.1619 -34.1545 -34.1490 -34.1248 -34.1209 -34.1057 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7.9750 7.9971 8.0361 8.0434 8.0579 8.0696 8.1165 8.1601 8.1842 8.1967 8.2724 8.2858 8.2992 8.3158 8.3374 8.3588 8.3633 8.4119 8.4383 8.4571 8.4825 8.4920 8.5244 8.5454 8.5627 8.5881 8.5923 8.6132 8.6393 8.6702 8.6851 8.6976 8.7043 8.7275 8.7921 8.8619 8.8870 8.9122 8.9319 8.9367 8.9532 8.9646 9.0079 9.0367 9.0551 9.0697 9.0782 9.1104 9.1506 9.1622 9.1850 9.2042 9.2102 9.2238 9.2392 9.2767 9.2957 9.3377 9.3556 9.3782 9.3920 9.4137 9.4237 9.4336 9.4785 9.4844 9.5052 9.5225 9.5450 9.5784 9.5861 9.6185 9.6375 9.6552 9.6982 9.7066 9.7295 9.7395 9.7614 9.7832 9.7930 9.7972 9.8020 9.8114 9.8217 9.8303 9.8345 9.8461 9.8497 9.8638 9.8747 9.8930 9.8993 9.9114 9.9335 9.9362 9.9515 9.9533 9.9683 9.9803 9.9848 9.9941 10.0049 10.0204 10.0262 10.0362 10.0418 10.0645 10.0934 10.1117 10.1265 10.1911 10.2175 10.2560 10.2693 10.2855 10.3047 10.3173 10.3249 10.3420 10.3828 10.3956 10.4186 10.4581 10.4623 10.4755 10.4830 10.4909 10.5271 10.5304 10.5511 10.5802 14.5294 14.5673 14.5953 14.6012 14.6966 14.7049 14.7170 14.7242 14.7345 14.7397 14.7574 14.8184 14.8862 14.8951 14.9450 14.9516 14.9726 14.9974 15.0049 15.0350 15.0454 15.0510 15.0554 15.0670 15.0790 15.0868 15.1090 15.1121 15.1323 15.1330 15.1656 15.1675 15.1751 15.1831 15.1948 15.2049 15.2084 15.2189 15.2280 15.2418 15.2536 15.2543 15.2708 15.2771 15.2888 15.3015 15.3052 15.3154 15.3175 15.3214 15.3307 15.3384 15.3438 15.3505 15.3578 15.3603 15.3643 15.3740 15.3800 15.3854 15.3899 15.4000 15.4020 15.4093 15.4153 15.4206 15.4265 15.4297 15.4384 15.4421 15.4516 15.4537 15.4606 15.4656 15.4672 15.4724 15.4809 15.4850 15.4904 15.4981 15.4997 15.5099 15.5143 15.5236 15.5278 15.5373 15.5454 15.5492 15.5535 15.5576 15.5590 15.5630 15.5664 15.5748 15.5807 15.5840 15.5861 15.5901 15.5931 15.6016 15.6047 15.6089 15.6121 15.6169 15.6195 15.6216 15.6271 15.6321 15.6362 15.6396 15.6431 15.6456 15.6465 15.6500 15.6528 15.6572 15.6650 15.6690 15.6711 15.6730 15.6781 15.6791 15.6812 15.6839 15.6867 15.6905 15.6953 15.6959 15.6991 15.7009 15.7044 15.7073 15.7099 15.7135 15.7152 15.7193 15.7249 15.7268 15.7281 15.7312 15.7344 15.7386 15.7400 15.7461 15.7464 15.7484 15.7521 15.7558 15.7600 15.7620 k = 0.5045-0.2918-0.0003 ( 51370 PWs) bands (ev): -65.7667 -65.7307 -65.6985 -65.6834 -65.6785 -65.6531 -65.6523 -65.6447 -65.6406 -65.5903 -65.5869 -65.5808 -65.5728 -65.5665 -65.5549 -65.5409 -65.4793 -65.4737 -65.4285 -65.4140 -65.3819 -65.3171 -65.2738 -65.2676 -34.6155 -34.5928 -34.5882 -34.5709 -34.5702 -34.5608 -34.5573 -34.5477 -34.5288 -34.5222 -34.5219 -34.5147 -34.5135 -34.5100 -34.5025 -34.4877 -34.4842 -34.4791 -34.4727 -34.4597 -34.4535 -34.4491 -34.4481 -34.4413 -34.4346 -34.4221 -34.4193 -34.4150 -34.4145 -34.4087 -34.4069 -34.4062 -34.4037 -34.4019 -34.4014 -34.3827 -34.3769 -34.3672 -34.3655 -34.3600 -34.3563 -34.3506 -34.3463 -34.3410 -34.3277 -34.3052 -34.2995 -34.2989 -34.2981 -34.2949 -34.2926 -34.2858 -34.2646 -34.2531 -34.2438 -34.2375 -34.2211 -34.2136 -34.1976 -34.1870 -34.1773 -34.1715 -34.1619 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-3.2875 -3.2619 -3.2456 -3.2425 -3.2085 -3.1808 -3.1198 -3.0581 -3.0184 -2.9848 -2.9614 -2.9523 -2.9325 -2.9122 -2.8824 -2.8773 -2.8564 -2.8372 -2.8216 -2.8145 -2.8074 -2.7896 -2.7774 -2.7521 -2.7354 -2.7022 -2.6794 -2.6621 -2.6525 -2.6432 -2.6351 -2.6190 -2.6176 -2.5907 -2.5775 -2.5646 -2.5536 -2.5476 -2.5312 -2.5215 -2.5000 -2.4935 -2.4835 -2.4593 -2.4490 -2.4362 -2.4088 -2.4067 -2.3661 -2.3613 -2.3450 -2.3394 -2.3104 -2.2878 -2.2753 -2.2380 5.7834 5.8476 6.1730 6.1908 6.1944 6.2078 6.2237 6.2418 6.2526 6.2930 6.3431 6.3568 6.5693 6.5833 6.5991 6.6111 6.6704 6.7100 6.7693 6.8021 6.8664 6.9624 7.0771 7.1071 7.1770 7.1929 7.2374 7.3038 7.3295 7.3454 7.3938 7.4157 7.4366 7.4480 7.4570 7.4643 7.4719 7.4773 7.4841 7.5111 7.5167 7.5222 7.5424 7.5484 7.5667 7.5747 7.5865 7.5939 7.5983 7.6038 7.6116 7.6276 7.6438 7.6486 7.6517 7.6541 7.6635 7.6680 7.6769 7.6818 7.6847 7.6983 7.7043 7.7168 7.7270 7.7300 7.7385 7.7391 7.7565 7.7608 7.7779 7.7785 7.7848 7.7981 7.8047 7.8179 7.8212 7.8248 7.8621 7.8884 7.9028 7.9104 7.9251 7.9467 7.9599 8.0016 8.0254 8.0572 8.0800 8.1046 8.1522 8.1811 8.2109 8.2328 8.2812 8.2865 8.2985 8.3201 8.3564 8.3650 8.3780 8.3937 8.4241 8.4446 8.4761 8.4963 8.5174 8.5535 8.5820 8.5850 8.6156 8.6251 8.6543 8.6868 8.6891 8.6946 8.7178 8.7451 8.8134 8.8666 8.8800 8.8914 8.9212 8.9251 8.9586 8.9713 8.9860 9.0131 9.0421 9.0728 9.0773 9.1039 9.1161 9.1338 9.1487 9.1821 9.2155 9.2337 9.2587 9.2667 9.2770 9.3216 9.3416 9.3651 9.3956 9.4060 9.4264 9.4432 9.4514 9.4725 9.5063 9.5156 9.5665 9.5980 9.6139 9.6271 9.6366 9.6504 9.6864 9.7202 9.7314 9.7361 9.7528 9.7592 9.7785 9.7847 9.7929 9.8066 9.8165 9.8231 9.8319 9.8542 9.8661 9.8794 9.8879 9.9096 9.9112 9.9152 9.9278 9.9346 9.9627 9.9650 9.9735 9.9863 10.0024 10.0141 10.0338 10.0350 10.0463 10.0620 10.0647 10.0959 10.1139 10.1269 10.1444 10.1726 10.2100 10.2603 10.2745 10.2854 10.2968 10.2991 10.3167 10.3475 10.3653 10.3894 10.4052 10.4448 10.4528 10.4644 10.4766 10.4875 10.5235 10.5279 10.5565 10.5706 14.5388 14.5656 14.6159 14.6240 14.6742 14.6873 14.6966 14.7107 14.7328 14.7551 14.7878 14.7952 14.8574 14.8882 14.9057 14.9589 14.9820 14.9916 15.0073 15.0176 15.0399 15.0434 15.0517 15.0677 15.0829 15.0918 15.1097 15.1341 15.1409 15.1457 15.1646 15.1734 15.1870 15.1902 15.2030 15.2082 15.2185 15.2283 15.2340 15.2418 15.2559 15.2621 15.2705 15.2740 15.2831 15.2865 15.2932 15.3071 15.3106 15.3182 15.3290 15.3379 15.3400 15.3462 15.3519 15.3584 15.3637 15.3737 15.3759 15.3814 15.3878 15.3934 15.3974 15.4052 15.4102 15.4172 15.4249 15.4285 15.4396 15.4482 15.4528 15.4534 15.4654 15.4688 15.4724 15.4767 15.4824 15.4895 15.4935 15.4952 15.5059 15.5223 15.5250 15.5307 15.5369 15.5403 15.5451 15.5532 15.5538 15.5580 15.5618 15.5702 15.5725 15.5751 15.5778 15.5824 15.5847 15.5890 15.5924 15.5960 15.6015 15.6087 15.6145 15.6201 15.6245 15.6280 15.6326 15.6350 15.6387 15.6399 15.6403 15.6442 15.6486 15.6509 15.6554 15.6580 15.6604 15.6630 15.6695 15.6701 15.6759 15.6794 15.6819 15.6833 15.6853 15.6878 15.6935 15.6977 15.7021 15.7033 15.7060 15.7100 15.7107 15.7158 15.7187 15.7230 15.7242 15.7269 15.7295 15.7333 15.7342 15.7380 15.7412 15.7434 15.7466 15.7478 15.7557 15.7564 15.7596 15.7666 k =-0.5047-0.2920-0.0001 ( 51370 PWs) bands (ev): -65.7667 -65.7307 -65.6985 -65.6834 -65.6785 -65.6531 -65.6523 -65.6447 -65.6406 -65.5903 -65.5868 -65.5808 -65.5728 -65.5664 -65.5549 -65.5409 -65.4793 -65.4737 -65.4285 -65.4140 -65.3819 -65.3171 -65.2738 -65.2676 -34.6155 -34.5928 -34.5882 -34.5709 -34.5702 -34.5608 -34.5573 -34.5477 -34.5288 -34.5222 -34.5219 -34.5147 -34.5135 -34.5100 -34.5025 -34.4877 -34.4842 -34.4791 -34.4727 -34.4597 -34.4535 -34.4491 -34.4481 -34.4413 -34.4346 -34.4221 -34.4193 -34.4150 -34.4145 -34.4087 -34.4069 -34.4062 -34.4037 -34.4019 -34.4014 -34.3827 -34.3769 -34.3672 -34.3655 -34.3600 -34.3563 -34.3506 -34.3463 -34.3410 -34.3277 -34.3052 -34.2995 -34.2989 -34.2981 -34.2949 -34.2926 -34.2858 -34.2646 -34.2531 -34.2438 -34.2375 -34.2211 -34.2136 -34.1976 -34.1870 -34.1773 -34.1715 -34.1619 -34.1545 -34.1490 -34.1248 -34.1209 -34.1057 -34.1004 -34.0827 -34.0293 -34.0200 -21.5150 -21.5037 -21.4731 -21.4687 -21.4650 -21.4555 -21.4326 -19.4166 -19.4041 -19.3988 -19.3895 -19.3777 -19.3750 -19.3735 -19.3704 -19.3629 -19.3483 -19.3448 -19.3356 -19.3328 -19.3290 -19.3257 -19.3139 -19.3100 -6.8664 -6.8418 -6.8033 -6.7711 -6.7660 -6.7284 -6.7221 -6.7004 -6.6628 -6.6445 -6.5943 -6.5703 -6.5607 -6.5429 -6.5228 -6.5122 -6.4370 -6.4166 -6.3475 -6.3352 -6.1904 -6.1603 -6.1310 -6.0833 -6.0586 -6.0360 -6.0322 -6.0178 -5.9935 -5.9912 -5.9587 -5.9489 -5.9040 -5.8975 -5.8651 -5.8450 -5.8236 -5.8080 -5.7881 -5.7750 -5.7591 -5.7448 -5.7197 -5.6864 -5.6681 -5.6392 -5.6318 -5.6207 -5.6072 -5.6008 -5.5495 -5.5438 -5.5431 -5.5113 -5.5001 -5.4872 -5.4793 -5.4572 -5.4447 -5.4415 -5.4237 -5.4162 -5.4025 -5.3928 -5.3874 -5.3654 -5.3494 -5.3309 -5.3113 -5.2871 -5.2757 -5.1996 -3.6479 -3.5566 -3.5305 -3.4993 -3.4922 -3.4593 -3.4510 -3.4239 -3.4056 -3.3911 -3.3666 -3.3562 -3.3490 -3.3424 -3.3140 -3.3079 -3.2967 -3.2736 -3.2420 -3.2332 -3.2229 -3.1724 -3.1077 -3.0309 -3.0232 -3.0086 -2.9960 -2.9530 -2.9170 -2.9125 -2.8907 -2.8695 -2.8542 -2.8413 -2.8342 -2.8017 -2.7968 -2.7917 -2.7773 -2.7415 -2.7296 -2.6949 -2.6820 -2.6673 -2.6555 -2.6374 -2.6227 -2.6205 -2.6054 -2.5900 -2.5817 -2.5791 -2.5681 -2.5509 -2.5271 -2.5179 -2.5151 -2.5018 -2.4741 -2.4487 -2.4373 -2.4342 -2.4255 -2.3937 -2.3776 -2.3675 -2.3486 -2.3308 -2.3122 -2.2959 -2.2821 -2.2271 5.7839 5.8434 6.1612 6.1774 6.1953 6.2099 6.2356 6.2382 6.2764 6.3092 6.3309 6.3771 6.5543 6.5684 6.5915 6.6110 6.6543 6.6778 6.7881 6.7973 6.8934 6.9563 7.0973 7.1150 7.1843 7.2041 7.2453 7.3039 7.3148 7.3241 7.4017 7.4132 7.4183 7.4439 7.4540 7.4661 7.4728 7.4877 7.5019 7.5132 7.5265 7.5304 7.5453 7.5517 7.5619 7.5694 7.5755 7.5895 7.6005 7.6042 7.6150 7.6243 7.6297 7.6397 7.6442 7.6570 7.6601 7.6708 7.6796 7.6872 7.6918 7.7005 7.7118 7.7228 7.7281 7.7352 7.7412 7.7443 7.7565 7.7657 7.7716 7.7804 7.7877 7.7973 7.8074 7.8145 7.8184 7.8362 7.8511 7.8976 7.9129 7.9157 7.9540 7.9579 7.9929 8.0045 8.0153 8.0473 8.0716 8.0894 8.1370 8.1710 8.1903 8.2201 8.2809 8.2886 8.3017 8.3114 8.3513 8.3658 8.3763 8.3921 8.4291 8.4549 8.4701 8.5013 8.5072 8.5490 8.5534 8.5727 8.6086 8.6318 8.6495 8.6618 8.6863 8.6883 8.7198 8.7408 8.8070 8.8732 8.8984 8.9015 8.9093 8.9435 8.9521 8.9635 8.9912 9.0196 9.0541 9.0715 9.0807 9.0940 9.1432 9.1510 9.1678 9.1858 9.2012 9.2165 9.2236 9.2718 9.2826 9.3338 9.3474 9.3660 9.4006 9.4183 9.4297 9.4363 9.4665 9.4767 9.5074 9.5103 9.5731 9.5934 9.6122 9.6251 9.6381 9.6673 9.6837 9.7189 9.7296 9.7439 9.7586 9.7724 9.7806 9.7887 9.8054 9.8188 9.8243 9.8292 9.8409 9.8470 9.8513 9.8647 9.8823 9.9047 9.9098 9.9206 9.9295 9.9434 9.9538 9.9585 9.9629 9.9660 9.9960 9.9971 10.0132 10.0198 10.0439 10.0494 10.0632 10.0827 10.0991 10.1209 10.1429 10.1871 10.2140 10.2670 10.2792 10.2815 10.2940 10.3086 10.3160 10.3258 10.3755 10.3923 10.4085 10.4470 10.4570 10.4690 10.4866 10.5011 10.5271 10.5310 10.5449 10.5749 14.5356 14.5702 14.5934 14.6065 14.6957 14.7011 14.7118 14.7199 14.7256 14.7461 14.7607 14.8130 14.8670 14.9005 14.9169 14.9713 14.9782 15.0051 15.0114 15.0193 15.0351 15.0485 15.0540 15.0685 15.0809 15.0840 15.1005 15.1191 15.1272 15.1461 15.1658 15.1667 15.1690 15.1840 15.1942 15.1999 15.2183 15.2201 15.2380 15.2420 15.2521 15.2570 15.2788 15.2835 15.2873 15.2972 15.2979 15.3049 15.3137 15.3171 15.3307 15.3410 15.3428 15.3467 15.3518 15.3598 15.3709 15.3738 15.3793 15.3818 15.3853 15.3931 15.3963 15.4011 15.4164 15.4207 15.4286 15.4334 15.4386 15.4457 15.4513 15.4552 15.4678 15.4690 15.4759 15.4790 15.4881 15.4893 15.4920 15.5003 15.5047 15.5130 15.5207 15.5273 15.5339 15.5415 15.5436 15.5467 15.5467 15.5561 15.5611 15.5644 15.5724 15.5784 15.5811 15.5835 15.5883 15.5903 15.5916 15.5975 15.6017 15.6060 15.6127 15.6141 15.6214 15.6249 15.6292 15.6313 15.6356 15.6383 15.6439 15.6486 15.6527 15.6552 15.6574 15.6601 15.6615 15.6635 15.6664 15.6729 15.6740 15.6758 15.6841 15.6853 15.6861 15.6916 15.6966 15.6994 15.7030 15.7058 15.7088 15.7094 15.7128 15.7144 15.7173 15.7212 15.7252 15.7289 15.7290 15.7328 15.7370 15.7395 15.7407 15.7438 15.7459 15.7498 15.7525 15.7569 15.7590 15.7618 the Fermi energy is 11.7905 ev ! total energy = -16358.32727492 Ry estimated scf accuracy < 1.8E-10 Ry smearing contrib. (-TS) = -0.00000009 Ry internal energy E=F+TS = -16358.32727484 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -3677.27912815 Ry hartree contribution = 2491.66708420 Ry xc contribution = -1531.57954755 Ry ewald contribution = -6267.90996325 Ry Hubbard energy = 3.32649737 Ry one-center paw contrib. = -7376.55221745 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell convergence has been achieved in 18 iterations negative rho (up, down): 2.310E-01 2.503E-01 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00033566 -0.00010717 0.00024223 atom 2 type 1 force = 0.00005281 0.00009212 0.00005374 atom 3 type 1 force = -0.00004626 0.00002883 -0.00002850 atom 4 type 1 force = 0.00014863 0.00036809 0.00019506 atom 5 type 2 force = -0.00010837 -0.00019202 0.00003717 atom 6 type 2 force = -0.00040370 0.00042684 0.00008050 atom 7 type 2 force = 0.00011795 -0.00014474 -0.00004344 atom 8 type 2 force = 0.00015970 0.00002858 0.00002155 atom 9 type 2 force = -0.00011044 0.00038737 0.00071771 atom 10 type 2 force = -0.00036395 -0.00021929 0.00002634 atom 11 type 2 force = -0.00047874 -0.00001850 -0.00022428 atom 12 type 2 force = -0.00001388 -0.00010807 -0.00028363 atom 13 type 2 force = -0.00053754 -0.00010687 -0.00065759 atom 14 type 2 force = -0.00000823 0.00060387 -0.00005351 atom 15 type 2 force = 0.00022320 -0.00013127 -0.00019863 atom 16 type 2 force = 0.00001252 0.00012773 -0.00019769 atom 17 type 4 force = -0.00002941 0.00009574 -0.00000666 atom 18 type 4 force = 0.00030604 -0.00013244 0.00019906 atom 19 type 3 force = 0.00016905 0.00032175 -0.00027329 atom 20 type 3 force = 0.00013062 -0.00008271 0.00007039 atom 21 type 1 force = -0.00051111 -0.00002667 -0.00016179 atom 22 type 1 force = 0.00026761 -0.00047777 0.00003080 atom 23 type 1 force = 0.00013762 -0.00003500 -0.00014916 atom 24 type 1 force = 0.00019894 -0.00022792 0.00021885 atom 25 type 2 force = 0.00002027 -0.00004908 -0.00022569 atom 26 type 2 force = 0.00020113 0.00038464 -0.00000020 atom 27 type 2 force = -0.00006389 -0.00037866 -0.00001447 atom 28 type 2 force = 0.00001194 -0.00012083 -0.00011810 atom 29 type 2 force = 0.00034643 0.00009604 -0.00032763 atom 30 type 2 force = 0.00053431 0.00024211 -0.00003880 atom 31 type 2 force = 0.00025683 0.00007452 0.00036781 atom 32 type 2 force = 0.00004405 -0.00014630 0.00007040 atom 33 type 2 force = 0.00035815 -0.00003984 -0.00028445 atom 34 type 2 force = -0.00015255 -0.00022405 -0.00031136 atom 35 type 2 force = -0.00014008 -0.00035292 0.00021784 atom 36 type 2 force = -0.00042716 0.00039022 -0.00007331 atom 37 type 4 force = -0.00013929 -0.00034017 -0.00017317 atom 38 type 3 force = 0.00005329 -0.00024452 -0.00007057 atom 39 type 3 force = 0.00012681 -0.00025061 -0.00038639 atom 40 type 3 force = -0.00008661 0.00011669 -0.00040490 atom 41 type 1 force = -0.00014318 -0.00004045 -0.00049699 atom 42 type 1 force = -0.00011871 0.00012516 -0.00007095 atom 43 type 1 force = -0.00046630 0.00003424 0.00012715 atom 44 type 1 force = 0.00004717 -0.00027970 -0.00036093 atom 45 type 3 force = -0.00052920 0.00021013 -0.00012331 atom 46 type 4 force = -0.00001201 0.00010887 -0.00007664 atom 47 type 3 force = 0.00013416 0.00012546 -0.00007223 atom 48 type 3 force = -0.00011002 0.00019518 -0.00005334 atom 49 type 2 force = -0.00060443 -0.00003368 0.00020786 atom 50 type 2 force = -0.00027410 0.00026570 0.00047357 atom 51 type 2 force = 0.00047252 -0.00015215 -0.00021449 atom 52 type 2 force = -0.00028100 0.00011944 -0.00026635 atom 53 type 2 force = -0.00027408 -0.00000354 0.00031378 atom 54 type 2 force = 0.00016662 -0.00044929 -0.00013317 atom 55 type 2 force = 0.00027534 -0.00086913 0.00032207 atom 56 type 2 force = 0.00018877 0.00007587 -0.00022756 atom 57 type 2 force = 0.00017110 0.00006715 0.00002265 atom 58 type 2 force = 0.00014489 0.00033389 0.00007156 atom 59 type 2 force = -0.00010018 -0.00013547 0.00013822 atom 60 type 2 force = -0.00020175 -0.00009807 -0.00017399 atom 61 type 1 force = 0.00009702 -0.00005001 0.00004362 atom 62 type 1 force = 0.00002367 0.00036910 0.00003978 atom 63 type 1 force = 0.00009826 -0.00015843 -0.00021998 atom 64 type 1 force = -0.00004451 -0.00001531 -0.00027544 atom 65 type 2 force = -0.00033288 -0.00005973 0.00010349 atom 66 type 2 force = 0.00009254 -0.00018202 0.00021310 atom 67 type 2 force = -0.00037821 0.00000334 0.00001812 atom 68 type 2 force = 0.00045084 0.00027441 -0.00002466 atom 69 type 2 force = 0.00015861 -0.00020472 -0.00011072 atom 70 type 2 force = -0.00013855 0.00015576 0.00004978 atom 71 type 2 force = 0.00007288 -0.00017135 0.00002355 atom 72 type 2 force = -0.00027629 0.00008535 0.00008019 atom 73 type 2 force = -0.00001715 0.00047926 0.00004680 atom 74 type 2 force = 0.00056702 -0.00004366 -0.00041056 atom 75 type 2 force = -0.00008173 -0.00030858 0.00003279 atom 76 type 2 force = -0.00015320 -0.00026139 -0.00000467 atom 77 type 3 force = 0.00010488 0.00029622 0.00014600 atom 78 type 3 force = 0.00009116 -0.00027237 -0.00008308 atom 79 type 4 force = -0.00012499 -0.00011841 0.00000687 atom 80 type 3 force = 0.00008183 0.00013154 0.00003946 atom 81 type 1 force = 0.00019533 0.00030759 0.00023674 atom 82 type 1 force = -0.00006386 0.00000075 -0.00013609 atom 83 type 1 force = 0.00007583 -0.00004077 0.00030833 atom 84 type 1 force = 0.00028282 -0.00029723 0.00019212 atom 85 type 3 force = -0.00048426 -0.00005380 0.00013168 atom 86 type 3 force = 0.00025710 -0.00046541 -0.00018696 atom 87 type 4 force = 0.00003150 -0.00008229 0.00027002 atom 88 type 3 force = -0.00007693 0.00008852 -0.00007292 atom 89 type 2 force = -0.00029620 0.00028618 0.00023800 atom 90 type 2 force = -0.00033910 -0.00017615 0.00041351 atom 91 type 2 force = -0.00021768 -0.00035498 -0.00011771 atom 92 type 2 force = 0.00005582 -0.00012653 0.00009068 atom 93 type 2 force = 0.00006046 -0.00020040 0.00008232 atom 94 type 2 force = -0.00019592 -0.00015306 -0.00022922 atom 95 type 2 force = 0.00003690 0.00006811 0.00014592 atom 96 type 2 force = 0.00043179 0.00016706 0.00008844 atom 97 type 2 force = 0.00039721 0.00059693 0.00053181 atom 98 type 2 force = -0.00016368 0.00023772 -0.00014664 atom 99 type 2 force = 0.00022394 0.00002187 0.00031990 atom 100 type 2 force = -0.00006506 0.00059094 -0.00005592 atom 101 type 1 force = 0.00012559 0.00040286 0.00016821 atom 102 type 1 force = -0.00031702 0.00017342 -0.00003129 atom 103 type 1 force = -0.00005169 -0.00002432 -0.00014375 atom 104 type 1 force = -0.00009581 -0.00009756 0.00038852 atom 105 type 3 force = 0.00009688 0.00018631 -0.00007489 atom 106 type 3 force = 0.00011049 0.00011799 0.00025782 atom 107 type 4 force = -0.00002228 -0.00014397 0.00012183 atom 108 type 3 force = 0.00000950 -0.00001883 0.00031941 atom 109 type 2 force = -0.00056075 0.00001030 0.00007159 atom 110 type 2 force = -0.00004959 -0.00045449 0.00008569 atom 111 type 2 force = 0.00046986 -0.00015081 -0.00020081 atom 112 type 2 force = 0.00055971 0.00004828 0.00008931 atom 113 type 2 force = -0.00003821 -0.00031731 0.00006955 atom 114 type 2 force = 0.00052265 -0.00018791 0.00028676 atom 115 type 2 force = -0.00006856 0.00017861 -0.00015653 atom 116 type 2 force = -0.00009380 0.00009764 -0.00007523 atom 117 type 2 force = -0.00038784 0.00014720 -0.00000436 atom 118 type 2 force = 0.00028101 0.00027063 -0.00005797 atom 119 type 2 force = 0.00034086 -0.00010958 -0.00018940 atom 120 type 2 force = 0.00032515 0.00028018 0.00000798 Total force = 0.004569 Total SCF correction = 0.000027 Computing stress (Cartesian axis) and pressure negative rho (up, down): 2.310E-01 2.503E-01 total stress (Ry/bohr**3) (kbar) P= 0.16 -0.00000018 0.00000018 0.00000020 -0.03 0.03 0.03 0.00000018 -0.00000033 0.00000027 0.03 -0.05 0.04 0.00000020 0.00000027 0.00000371 0.03 0.04 0.55 Energy error = 3.9E-05 Ry Gradient error = 8.7E-04 Ry/Bohr Cell gradient error = 5.5E-01 kbar number of scf cycles = 44 number of bfgs steps = 43 enthalpy old = -16358.3272363196 Ry enthalpy new = -16358.3272749242 Ry CASE: enthalpy _new < enthalpy _old new trust radius = 0.0203965119 bohr new conv_thr = 0.0000000004 Ry new unit-cell volume = 9844.46122 a.u.^3 ( 1458.79865 Ang^3 ) density = 6.19823 g/cm^3 CELL_PARAMETERS (angstrom) 11.194110575 -0.003653974 0.004149021 -5.600220778 9.675447434 -0.008884225 0.004888082 -0.009284656 13.471533355 ATOMIC_POSITIONS (crystal) Mn -0.0002504246 -0.0002894724 0.0002085914 Mn -0.0000857920 0.5000378367 -0.0004314235 Mn 0.4999211141 -0.0001883993 0.0004945534 Mn 0.5003203712 0.4998502054 0.0000395848 O 0.3299481911 0.8838991572 0.0835217237 O 0.1095480169 0.4448738240 0.0819593589 O 0.6054911135 0.4338698036 0.0829775526 O 0.8339535723 0.8975549333 0.0822529967 O 0.1075131551 0.9396772631 0.0858560104 O 0.3236105892 0.3897573412 0.0761313572 O 0.5530742292 0.6664149098 0.0845430187 O 0.0554719153 0.6624840679 0.0858545197 O 0.8326896614 0.3837231931 0.0787331208 O 0.0509886192 0.1651714744 0.0843316263 O 0.5563096110 0.1639262189 0.0860471979 O 0.6071523660 0.9478865589 0.0882373886 Sr 0.8295660666 0.6675227835 0.0834552152 Sr 0.3348443458 0.1703328623 0.0842188465 La 0.8297597617 0.1613509587 0.0821455302 La 0.3350871663 0.6642468377 0.0834080730 Mn 0.6662885791 0.3326885853 0.1663331365 Mn 0.6667332506 0.8325642539 0.1668444558 Mn 0.1659722376 0.8327679158 0.1671674693 Mn 0.1677252590 0.3341181578 0.1661765152 O 0.0047883368 0.2833921328 0.2519497924 O 0.7845723371 1.0065349812 0.2463364577 O 0.5087478484 0.2736567613 0.2597922461 O 0.7311117432 0.7311488440 0.2484260107 O 0.2196516987 0.7210207208 0.2518786576 O 0.0070159848 0.7815516236 0.2560657986 O 0.4957882919 0.7810911278 0.2492983109 O 0.7813001436 0.4961261472 0.2514981339 O 0.2200331204 0.2224286431 0.2519501883 O 0.2765389848 0.5032423716 0.2463812756 O 0.2816497727 0.9988774328 0.2552128474 O 0.7274726040 0.2198070555 0.2445641945 Sr 0.5041022803 0.5017575448 0.2485752245 La 0.5021461512 0.0031237612 0.2488330219 La -0.0035426439 -0.0050356513 0.2482128389 La 0.0009956652 0.5012927387 0.2492145578 Mn 0.3337621067 0.1668711273 0.3338673765 Mn 0.8331098409 0.1668795205 0.3328145183 Mn 0.8325864484 0.6667441275 0.3333319862 Mn 0.3332922185 0.6668579339 0.3333457940 La 0.1703529553 0.3346672279 0.4149128047 Sr 0.6662081600 0.8300184796 0.4153115705 La 0.1618030935 0.8331917972 0.4168935017 La 0.6647071425 0.3346889118 0.4167244508 O 0.4332705271 0.6074936781 0.4190126816 O 0.9494021049 0.6087677217 0.4148906639 O 0.4405085414 0.1122452461 0.4254921943 O 0.1638873467 0.5501995270 0.4135396273 O 0.6663696994 0.5534392359 0.4142748723 O 0.9427823061 0.1164752999 0.4185316530 O 0.3812032836 0.8334038846 0.4201362611 O 0.1619222164 0.0533418074 0.4136610994 O 0.6606528716 0.0581065855 0.4108263356 O 0.8951465545 0.8357080385 0.4156904432 O 0.8830557235 0.3324084664 0.4151448569 O 0.3828833348 0.3263427685 0.4215282096 Mn 0.0003951436 0.5002103812 0.4998481862 Mn 0.5010768232 0.5013776445 0.4998274869 Mn -0.0002277600 -0.0007067065 0.4999175130 Mn 0.5002785961 0.0003162828 0.5005962640 O 0.8424823290 0.9507679813 0.5890955349 O 0.3386195204 0.9496408551 0.5914110765 O 0.5568825902 0.8928408227 0.5824692775 O 0.6041467789 0.6671356505 0.5818540861 O 0.1198298680 0.6686659040 0.5827086475 O 0.0660677263 0.8946805526 0.5827862704 O 0.8379456867 0.4433388788 0.5857006147 O 0.3299049575 0.4432664690 0.5831305641 O 0.6167083103 0.1659715054 0.5830931089 O 0.0527851131 0.3861259693 0.5799722085 O 0.5585222902 0.3835092224 0.5793077278 O 0.1168735883 0.1714585126 0.5791186326 La 0.3339218239 0.1677482039 0.5848468716 La 0.8336882894 0.1654566786 0.5826380981 Sr 0.8304037281 0.6678479978 0.5831282277 La 0.3417386873 0.6679514292 0.5824944385 Mn 0.6672723774 0.3337667630 0.6666798843 Mn 0.1670396051 0.8331489281 0.6675373060 Mn 0.1664869591 0.3336184015 0.6659152935 Mn 0.6665606775 0.8323170259 0.6664951803 La 0.4999348293 -0.0036861092 0.7518535779 La -0.0044134201 0.5008507099 0.7494522581 Sr 0.5026676220 0.5035055555 0.7507213852 La -0.0029718634 -0.0025798155 0.7516365763 O 0.2161552128 -0.0032207336 0.7541448327 O 0.2772167960 0.7798941913 0.7537130274 O 0.7767856075 0.7778431119 0.7513156358 O 0.7216159960 0.0061511299 0.7477907270 O 0.7779134679 0.2794780908 0.7517575544 O 1.0032215189 0.7219914301 0.7504528436 O 0.2694665647 0.2723966700 0.7500074030 O 0.9941393534 0.2169092173 0.7425211534 O 0.4939242887 0.2143276923 0.7459194172 O 0.4916158371 0.7261862837 0.7443750898 O 0.7235162028 0.4935627938 0.7540127377 O 0.2138497574 0.4975146588 0.7506759575 Mn 0.3329585018 0.6671433574 0.8334837060 Mn 0.8317652520 0.6656842990 0.8333514029 Mn 0.3329842333 0.1666128379 0.8335720102 Mn 0.8339693785 0.1672101661 0.8327005277 La 0.1704255738 0.3323983544 0.9172771181 La 0.6649329461 0.3395690979 0.9183802074 Sr 0.6675958772 0.8293708764 0.9173728115 La 0.1672996324 0.8349192491 0.9190092664 O 0.1685651642 0.1125520817 0.9176455460 O 0.6721939540 0.1180204028 0.9193103779 O 0.8926163678 0.5519154887 0.9129669219 O 0.1665435938 0.6152517825 0.9184655667 O 0.9513231169 0.8394566186 0.9120935953 O 0.4443414348 0.3328103555 0.9134875543 O 0.9527164468 0.3350048955 0.9121247637 O 0.4433020203 0.8338167826 0.9172808470 O 0.3921256066 0.0510278515 0.9134114326 O 0.8958122063 0.0619361979 0.9121515477 O 0.3845993182 0.5578919339 0.9169219538 O 0.6689765220 0.6037181130 0.9194431705 Writing config-only to output data dir ./outdir_lsmo/lsmo.save/ : XML data file NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000045 negative rho (up, down): 2.310E-01 2.503E-01 Generating pointlists ... Atomic wfc used for Hubbard projectors are orthogonalized total cpu time spent up to now is 21170.7 secs Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.9 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.42997 0.58959 5.01956 Atomic magnetic moment for atom 1 = 3.84038 SPIN 1 eigenvalues: 0.702 0.765 0.984 0.986 0.992 eigenvectors (columns): -0.019 -0.013 -0.774 0.578 -0.257 0.110 0.813 0.344 0.357 -0.285 0.796 -0.152 -0.045 -0.269 -0.519 0.425 -0.354 0.350 0.648 0.389 0.416 0.436 -0.397 -0.216 0.658 occupation matrix ns (before diag.): 0.985 0.004 0.005 0.001 0.002 0.004 0.837 0.003 0.049 -0.092 0.005 0.003 0.803 -0.109 -0.082 0.001 0.049 -0.109 0.908 -0.014 0.002 -0.092 -0.082 -0.014 0.897 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.182 0.196 eigenvectors (columns): -0.319 0.476 -0.819 -0.011 -0.026 0.384 -0.280 -0.331 0.767 0.276 0.421 0.408 0.053 -0.308 0.747 -0.291 -0.708 -0.305 -0.392 0.410 -0.699 0.169 0.351 0.404 0.443 occupation matrix ns (before diag.): 0.072 -0.001 -0.002 -0.001 -0.003 -0.001 0.146 -0.001 -0.019 0.051 -0.002 -0.001 0.151 0.052 0.029 -0.001 -0.019 0.052 0.109 0.004 -0.003 0.051 0.029 0.004 0.112 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 4.36421 0.62848 4.99269 Atomic magnetic moment for atom 2 = 3.73573 SPIN 1 eigenvalues: 0.677 0.735 0.983 0.983 0.986 eigenvectors (columns): -0.031 -0.034 0.033 0.939 -0.340 0.798 -0.094 -0.035 0.224 0.551 0.066 0.816 -0.573 0.047 -0.012 -0.303 0.474 0.643 0.163 0.494 0.517 0.316 0.506 -0.200 -0.580 occupation matrix ns (before diag.): 0.983 0.006 0.007 0.001 0.008 0.006 0.787 0.003 0.086 -0.120 0.007 0.003 0.817 -0.090 -0.074 0.001 0.086 -0.090 0.900 0.010 0.008 -0.120 -0.074 0.010 0.877 SPIN 2 eigenvalues: 0.071 0.074 0.076 0.197 0.210 eigenvectors (columns): -0.287 -0.327 0.900 -0.024 -0.018 -0.509 0.309 -0.034 -0.016 0.803 0.228 0.456 0.260 0.820 -0.004 -0.649 -0.380 -0.338 0.498 -0.269 0.431 -0.667 -0.087 0.281 0.532 occupation matrix ns (before diag.): 0.076 -0.002 -0.002 -0.002 -0.002 -0.002 0.161 -0.002 -0.031 0.058 -0.002 -0.002 0.157 0.051 0.028 -0.002 -0.031 0.051 0.114 -0.001 -0.002 0.058 0.028 -0.001 0.122 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 4.40232 0.60418 5.00650 Atomic magnetic moment for atom 3 = 3.79813 SPIN 1 eigenvalues: 0.675 0.770 0.983 0.983 0.991 eigenvectors (columns): -0.039 -0.041 -0.229 -0.897 -0.375 0.702 0.395 -0.025 -0.263 0.530 -0.408 0.709 0.555 -0.143 -0.033 -0.526 0.233 -0.661 -0.020 0.482 0.249 0.534 -0.449 0.325 -0.588 occupation matrix ns (before diag.): 0.984 0.010 0.001 -0.006 0.009 0.010 0.800 0.029 0.096 -0.102 0.001 0.029 0.824 -0.102 -0.049 -0.006 0.096 -0.102 0.888 0.012 0.009 -0.102 -0.049 0.012 0.906 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.183 0.206 eigenvectors (columns): 0.118 0.712 0.692 -0.018 -0.022 0.390 0.287 -0.328 0.543 0.602 -0.420 0.314 -0.253 0.596 -0.553 0.781 -0.224 0.086 0.206 -0.538 -0.217 -0.512 0.585 0.553 0.204 occupation matrix ns (before diag.): 0.074 -0.004 -0.000 0.001 0.000 -0.004 0.153 -0.007 -0.033 0.050 -0.000 -0.007 0.152 0.055 0.021 0.001 -0.033 0.055 0.113 -0.001 0.000 0.050 0.021 -0.001 0.113 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 4.48867 0.55405 5.04272 Atomic magnetic moment for atom 4 = 3.93463 SPIN 1 eigenvalues: 0.734 0.783 0.986 0.991 0.995 eigenvectors (columns): -0.038 0.005 -0.266 -0.585 0.765 0.307 0.746 0.567 -0.111 0.122 0.712 -0.337 0.031 -0.511 -0.342 0.360 -0.461 0.392 0.479 0.523 0.517 0.342 -0.673 0.393 0.090 occupation matrix ns (before diag.): 0.992 0.003 0.006 0.006 0.004 0.003 0.849 -0.004 0.042 -0.092 0.006 -0.004 0.837 -0.099 -0.071 0.006 0.042 -0.099 0.914 -0.014 0.004 -0.092 -0.071 -0.014 0.896 SPIN 2 eigenvalues: 0.064 0.067 0.070 0.170 0.184 eigenvectors (columns): -0.644 0.670 -0.368 -0.001 -0.034 0.318 0.057 -0.497 0.672 0.444 0.320 0.457 0.214 -0.464 0.654 -0.237 -0.526 -0.572 -0.483 0.328 -0.571 -0.250 0.495 0.317 0.516 occupation matrix ns (before diag.): 0.066 -0.001 -0.002 -0.001 -0.004 -0.001 0.137 0.001 -0.015 0.049 -0.002 0.001 0.139 0.048 0.025 -0.001 -0.015 0.048 0.104 0.003 -0.004 0.049 0.025 0.003 0.108 ------------------------ ATOM 21 ------------------------ Tr[ns( 21)] (up, down, total) = 4.40640 0.60727 5.01367 Atomic magnetic moment for atom 21 = 3.79912 SPIN 1 eigenvalues: 0.697 0.748 0.985 0.988 0.989 eigenvectors (columns): 0.001 -0.063 0.987 -0.087 0.122 -0.217 -0.807 -0.079 -0.523 -0.147 0.761 -0.230 0.072 0.189 -0.572 0.408 -0.403 -0.100 0.249 0.774 -0.456 -0.360 0.071 0.788 -0.192 occupation matrix ns (before diag.): 0.984 -0.012 -0.004 -0.006 -0.006 -0.012 0.818 0.004 -0.052 -0.098 -0.004 0.004 0.807 -0.113 0.081 -0.006 -0.052 -0.113 0.901 0.019 -0.006 -0.098 0.081 0.019 0.896 SPIN 2 eigenvalues: 0.070 0.073 0.076 0.188 0.201 eigenvectors (columns): 0.387 0.603 0.696 0.047 0.007 0.412 0.102 -0.372 0.766 0.308 -0.351 0.444 -0.204 0.324 -0.730 0.133 -0.654 0.468 0.408 -0.412 -0.734 0.044 0.341 0.374 0.450 occupation matrix ns (before diag.): 0.074 0.003 0.001 0.003 0.004 0.003 0.152 0.000 0.019 0.051 0.001 0.000 0.153 0.054 -0.029 0.003 0.019 0.054 0.114 -0.006 0.004 0.051 -0.029 -0.006 0.114 ------------------------ ATOM 22 ------------------------ Tr[ns( 22)] (up, down, total) = 4.44839 0.57931 5.02769 Atomic magnetic moment for atom 22 = 3.86908 SPIN 1 eigenvalues: 0.726 0.756 0.985 0.989 0.992 eigenvectors (columns): 0.002 -0.016 0.167 0.062 0.984 -0.298 -0.756 0.566 -0.089 -0.103 0.717 -0.311 0.050 0.620 -0.054 0.363 -0.473 -0.514 -0.605 0.117 -0.515 -0.328 -0.620 0.488 0.070 occupation matrix ns (before diag.): 0.992 -0.003 -0.002 -0.001 -0.000 -0.003 0.831 0.001 -0.054 -0.097 -0.002 0.001 0.831 -0.102 0.073 -0.001 -0.054 -0.102 0.901 0.012 -0.000 -0.097 0.073 0.012 0.893 SPIN 2 eigenvalues: 0.067 0.070 0.071 0.182 0.189 eigenvectors (columns): 0.553 0.815 0.171 0.016 0.007 0.362 -0.175 -0.419 0.671 0.461 -0.344 0.312 -0.393 0.465 -0.643 0.177 -0.281 0.733 0.505 -0.314 -0.643 0.358 0.323 0.281 0.524 occupation matrix ns (before diag.): 0.069 0.001 0.001 0.001 0.002 0.001 0.146 0.000 0.020 0.050 0.001 0.000 0.143 0.050 -0.026 0.001 0.020 0.050 0.111 -0.003 0.002 0.050 -0.026 -0.003 0.111 ------------------------ ATOM 23 ------------------------ Tr[ns( 23)] (up, down, total) = 4.40376 0.60301 5.00677 Atomic magnetic moment for atom 23 = 3.80076 SPIN 1 eigenvalues: 0.687 0.759 0.983 0.986 0.988 eigenvectors (columns): -0.021 0.014 0.784 0.615 0.077 -0.804 0.187 -0.207 0.287 -0.440 0.174 0.776 0.313 -0.363 -0.371 -0.210 0.549 -0.184 0.118 0.779 -0.529 -0.247 0.459 -0.627 0.235 occupation matrix ns (before diag.): 0.984 -0.005 -0.002 -0.002 -0.004 -0.005 0.786 0.009 -0.074 -0.116 -0.002 0.009 0.840 -0.086 0.070 -0.002 -0.074 -0.086 0.906 -0.002 -0.004 -0.116 0.070 -0.002 0.888 SPIN 2 eigenvalues: 0.069 0.071 0.074 0.186 0.203 eigenvectors (columns): -0.301 0.525 0.796 -0.011 0.016 -0.484 -0.310 0.004 -0.130 0.808 0.261 -0.399 0.353 -0.795 -0.127 0.004 0.670 -0.452 -0.563 0.171 0.779 0.140 0.194 0.184 0.549 occupation matrix ns (before diag.): 0.073 0.002 0.002 -0.000 0.002 0.002 0.158 -0.001 0.027 0.056 0.002 -0.001 0.146 0.048 -0.026 -0.000 0.027 0.048 0.112 0.000 0.002 0.056 -0.026 0.000 0.114 ------------------------ ATOM 24 ------------------------ Tr[ns( 24)] (up, down, total) = 4.40126 0.60519 5.00645 Atomic magnetic moment for atom 24 = 3.79606 SPIN 1 eigenvalues: 0.695 0.749 0.983 0.986 0.988 eigenvectors (columns): -0.051 0.025 -0.745 -0.664 -0.020 -0.772 -0.279 0.185 -0.143 -0.521 -0.280 0.756 0.378 -0.382 0.249 -0.467 0.341 -0.511 0.616 0.159 -0.324 -0.484 0.086 -0.114 0.800 occupation matrix ns (before diag.): 0.983 -0.009 -0.008 -0.010 -0.002 -0.009 0.795 -0.013 -0.082 -0.106 -0.008 -0.013 0.828 -0.098 0.060 -0.010 -0.082 -0.098 0.894 -0.005 -0.002 -0.106 0.060 -0.005 0.901 SPIN 2 eigenvalues: 0.068 0.073 0.074 0.188 0.202 eigenvectors (columns): -0.242 0.508 -0.826 -0.012 0.034 0.510 -0.135 -0.210 0.423 0.706 0.226 0.487 0.261 -0.685 0.418 -0.593 -0.535 -0.130 -0.330 0.485 -0.527 0.447 0.435 0.493 0.301 occupation matrix ns (before diag.): 0.074 0.003 0.003 0.002 -0.001 0.003 0.157 0.004 0.030 0.053 0.003 0.004 0.149 0.053 -0.022 0.002 0.030 0.053 0.114 -0.001 -0.001 0.053 -0.022 -0.001 0.111 ------------------------ ATOM 41 ------------------------ Tr[ns( 41)] (up, down, total) = 4.40732 0.59864 5.00596 Atomic magnetic moment for atom 41 = 3.80867 SPIN 1 eigenvalues: 0.685 0.766 0.983 0.985 0.988 eigenvectors (columns): -0.020 -0.059 -0.013 0.682 0.729 -0.125 0.803 -0.538 -0.135 0.178 0.779 0.082 -0.285 0.415 -0.364 0.533 -0.238 -0.154 -0.586 0.540 0.304 0.537 0.778 -0.046 0.109 occupation matrix ns (before diag.): 0.986 0.010 0.005 0.001 0.009 0.010 0.839 0.014 0.062 -0.082 0.005 0.014 0.802 -0.121 -0.080 0.001 0.062 -0.121 0.888 -0.020 0.009 -0.082 -0.080 -0.020 0.893 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.185 0.202 eigenvectors (columns): -0.426 0.760 -0.488 -0.048 -0.017 -0.068 -0.303 -0.491 0.814 0.014 -0.550 -0.204 0.140 -0.051 0.796 0.639 0.030 -0.506 -0.251 0.522 0.321 0.537 0.495 0.520 0.306 occupation matrix ns (before diag.): 0.071 -0.004 -0.002 0.001 -0.004 -0.004 0.147 -0.004 -0.022 0.048 -0.002 -0.004 0.153 0.057 0.029 0.001 -0.022 0.057 0.113 0.005 -0.004 0.048 0.029 0.005 0.114 ------------------------ ATOM 42 ------------------------ Tr[ns( 42)] (up, down, total) = 4.37132 0.62270 4.99402 Atomic magnetic moment for atom 42 = 3.74862 SPIN 1 eigenvalues: 0.671 0.748 0.983 0.983 0.987 eigenvectors (columns): 0.030 0.055 -0.747 0.525 0.402 -0.657 -0.486 0.344 0.407 0.222 0.510 -0.612 -0.021 0.370 -0.477 0.537 -0.169 0.370 -0.049 0.737 -0.138 -0.598 -0.431 -0.647 0.137 occupation matrix ns (before diag.): 0.982 0.013 0.002 -0.002 0.009 0.013 0.793 0.035 0.092 -0.096 0.002 0.035 0.815 -0.111 -0.064 -0.002 0.092 -0.111 0.888 -0.000 0.009 -0.096 -0.064 -0.000 0.893 SPIN 2 eigenvalues: 0.071 0.073 0.075 0.193 0.210 eigenvectors (columns): -0.265 0.424 0.865 0.039 0.025 -0.484 0.224 -0.216 -0.547 -0.608 0.258 0.514 -0.162 -0.575 0.559 -0.665 -0.476 0.023 -0.211 0.535 0.432 -0.529 0.423 -0.569 -0.177 occupation matrix ns (before diag.): 0.075 -0.005 -0.001 0.000 -0.002 -0.005 0.159 -0.008 -0.031 0.052 -0.001 -0.008 0.156 0.056 0.025 0.000 -0.031 0.056 0.117 0.002 -0.002 0.052 0.025 0.002 0.116 ------------------------ ATOM 43 ------------------------ Tr[ns( 43)] (up, down, total) = 4.45503 0.57221 5.02724 Atomic magnetic moment for atom 43 = 3.88282 SPIN 1 eigenvalues: 0.715 0.774 0.985 0.989 0.992 eigenvectors (columns): 0.016 0.019 -0.149 0.021 0.988 -0.367 -0.696 -0.252 -0.563 -0.006 -0.701 0.389 0.529 -0.262 0.090 -0.279 0.523 -0.788 -0.111 -0.122 -0.544 -0.300 -0.112 0.776 -0.019 occupation matrix ns (before diag.): 0.992 0.004 0.002 -0.002 0.004 0.004 0.848 -0.012 0.049 -0.100 0.002 -0.012 0.821 -0.096 -0.079 -0.002 0.049 -0.096 0.907 -0.008 0.004 -0.100 -0.079 -0.008 0.888 SPIN 2 eigenvalues: 0.067 0.069 0.069 0.179 0.189 eigenvectors (columns): -0.758 0.652 -0.003 -0.008 -0.015 0.385 0.467 0.007 0.668 0.434 0.018 0.029 -0.587 -0.457 0.667 0.207 0.246 0.748 -0.495 0.303 -0.483 -0.545 0.309 0.315 0.525 occupation matrix ns (before diag.): 0.068 -0.001 -0.001 0.000 -0.002 -0.001 0.140 0.001 -0.021 0.051 -0.001 0.001 0.145 0.049 0.026 0.000 -0.021 0.049 0.107 0.002 -0.002 0.051 0.026 0.002 0.112 ------------------------ ATOM 44 ------------------------ Tr[ns( 44)] (up, down, total) = 4.38619 0.61588 5.00207 Atomic magnetic moment for atom 44 = 3.77031 SPIN 1 eigenvalues: 0.682 0.747 0.983 0.985 0.988 eigenvectors (columns): -0.018 -0.020 -0.750 0.660 -0.040 0.793 -0.096 -0.157 -0.193 -0.548 0.066 0.825 0.319 0.373 -0.272 -0.291 0.470 -0.543 -0.619 -0.131 0.531 0.298 -0.128 -0.075 0.779 occupation matrix ns (before diag.): 0.984 0.004 0.005 -0.000 0.004 0.004 0.793 0.004 0.081 -0.122 0.005 0.004 0.822 -0.086 -0.070 -0.000 0.081 -0.086 0.907 0.013 0.004 -0.122 -0.070 0.013 0.880 SPIN 2 eigenvalues: 0.069 0.074 0.076 0.191 0.206 eigenvectors (columns): -0.327 0.613 -0.719 -0.020 -0.004 -0.539 -0.263 0.016 0.023 0.800 0.143 -0.374 -0.406 0.820 -0.042 -0.551 0.328 0.518 0.487 -0.287 0.528 0.555 0.221 0.298 0.526 occupation matrix ns (before diag.): 0.075 -0.001 -0.001 -0.003 -0.001 -0.001 0.157 -0.002 -0.031 0.058 -0.001 -0.002 0.153 0.048 0.025 -0.003 -0.031 0.048 0.112 -0.001 -0.001 0.058 0.025 -0.001 0.120 ------------------------ ATOM 61 ------------------------ Tr[ns( 61)] (up, down, total) = 4.38679 0.60852 4.99531 Atomic magnetic moment for atom 61 = 3.77827 SPIN 1 eigenvalues: 0.671 0.764 0.982 0.983 0.987 eigenvectors (columns): -0.007 0.030 -0.317 -0.868 0.380 -0.662 0.488 -0.477 0.064 -0.303 0.453 0.659 -0.213 0.303 0.472 -0.017 0.568 0.709 -0.343 -0.237 -0.597 -0.058 0.351 0.180 0.696 occupation matrix ns (before diag.): 0.983 -0.005 -0.003 -0.004 0.000 -0.005 0.794 0.022 -0.064 -0.118 -0.003 0.022 0.824 -0.080 0.094 -0.004 -0.064 -0.080 0.912 0.003 0.000 -0.118 0.094 0.003 0.873 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.187 0.208 eigenvectors (columns): 0.296 0.594 0.748 -0.010 0.011 0.515 -0.264 -0.009 -0.345 0.739 -0.219 -0.387 0.389 -0.738 -0.326 -0.113 0.651 -0.480 -0.577 0.036 -0.766 0.066 0.243 0.060 0.588 occupation matrix ns (before diag.): 0.073 0.001 0.002 -0.001 0.002 0.001 0.158 -0.003 0.027 0.058 0.002 -0.003 0.149 0.047 -0.032 -0.001 0.027 0.047 0.111 -0.002 0.002 0.058 -0.032 -0.002 0.117 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 4.48824 0.54738 5.03562 Atomic magnetic moment for atom 62 = 3.94085 SPIN 1 eigenvalues: 0.734 0.788 0.985 0.988 0.992 eigenvectors (columns): -0.009 0.030 0.169 -0.033 0.985 -0.310 0.740 -0.373 -0.466 0.023 -0.721 -0.312 0.467 -0.396 -0.090 -0.610 0.099 -0.229 0.750 0.056 0.111 0.587 0.749 0.252 -0.137 occupation matrix ns (before diag.): 0.992 -0.005 -0.000 -0.002 -0.004 -0.005 0.854 -0.010 -0.063 -0.077 -0.000 -0.010 0.836 -0.105 0.056 -0.002 -0.063 -0.105 0.892 0.006 -0.004 -0.077 0.056 0.006 0.915 SPIN 2 eigenvalues: 0.062 0.066 0.068 0.169 0.183 eigenvectors (columns): 0.611 -0.738 -0.285 -0.020 0.015 0.096 0.297 -0.497 -0.768 0.255 0.463 0.290 0.264 0.250 0.754 -0.625 -0.495 -0.023 -0.055 0.601 0.110 -0.194 0.775 -0.587 -0.070 occupation matrix ns (before diag.): 0.065 0.002 -0.001 0.003 0.000 0.002 0.135 0.002 0.023 0.043 -0.001 0.002 0.138 0.053 -0.021 0.003 0.023 0.053 0.107 -0.001 0.000 0.043 -0.021 -0.001 0.103 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 4.42797 0.58423 5.01219 Atomic magnetic moment for atom 63 = 3.84374 SPIN 1 eigenvalues: 0.691 0.781 0.983 0.985 0.988 eigenvectors (columns): -0.048 -0.029 -0.866 -0.497 -0.009 -0.655 -0.498 0.209 -0.262 -0.459 -0.486 0.628 -0.241 0.437 -0.346 -0.551 0.211 0.149 -0.232 0.759 -0.168 -0.559 -0.356 0.663 0.306 occupation matrix ns (before diag.): 0.983 -0.012 -0.004 -0.006 -0.006 -0.012 0.809 -0.030 -0.086 -0.089 -0.004 -0.030 0.835 -0.107 0.047 -0.006 -0.086 -0.107 0.888 -0.003 -0.006 -0.089 0.047 -0.003 0.913 SPIN 2 eigenvalues: 0.067 0.069 0.073 0.177 0.199 eigenvectors (columns): 0.010 0.828 0.559 0.015 0.038 -0.350 -0.272 0.355 0.580 0.584 -0.469 0.206 -0.321 -0.560 0.566 0.785 -0.119 0.131 -0.218 0.552 0.202 0.428 -0.665 0.550 0.179 occupation matrix ns (before diag.): 0.070 0.005 0.001 0.003 0.000 0.005 0.150 0.007 0.029 0.047 0.001 0.007 0.144 0.055 -0.019 0.003 0.029 0.055 0.112 -0.001 0.000 0.047 -0.019 -0.001 0.107 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 4.37646 0.61804 4.99450 Atomic magnetic moment for atom 64 = 3.75842 SPIN 1 eigenvalues: 0.678 0.747 0.983 0.983 0.987 eigenvectors (columns): 0.021 0.076 0.456 0.839 -0.287 0.347 0.753 0.407 -0.183 0.337 -0.693 0.369 0.194 -0.296 -0.508 -0.293 0.483 -0.668 0.414 0.254 0.560 0.240 -0.378 -0.068 -0.694 occupation matrix ns (before diag.): 0.982 -0.016 -0.002 -0.007 -0.007 -0.016 0.813 0.007 -0.055 -0.103 -0.002 0.007 0.805 -0.104 0.099 -0.007 -0.055 -0.104 0.902 0.022 -0.007 -0.103 0.099 0.022 0.875 SPIN 2 eigenvalues: 0.070 0.074 0.075 0.193 0.207 eigenvectors (columns): -0.487 -0.151 0.858 0.050 0.026 -0.434 -0.166 -0.329 0.695 0.439 0.260 -0.547 0.044 0.461 -0.647 0.047 0.804 0.150 0.486 -0.305 0.710 -0.058 0.361 0.257 0.544 occupation matrix ns (before diag.): 0.074 0.004 0.001 0.002 0.005 0.004 0.156 0.001 0.022 0.054 0.001 0.001 0.155 0.053 -0.034 0.002 0.022 0.053 0.114 -0.007 0.005 0.054 -0.034 -0.007 0.119 ------------------------ ATOM 81 ------------------------ Tr[ns( 81)] (up, down, total) = 4.40927 0.59751 5.00677 Atomic magnetic moment for atom 81 = 3.81176 SPIN 1 eigenvalues: 0.695 0.758 0.983 0.985 0.988 eigenvectors (columns): -0.025 -0.055 -0.854 -0.516 0.004 0.721 0.373 -0.209 0.276 0.470 -0.391 0.706 -0.281 0.406 -0.323 -0.512 0.257 0.139 -0.226 0.776 0.254 0.541 0.358 -0.665 -0.269 occupation matrix ns (before diag.): 0.983 0.009 0.006 -0.000 0.009 0.009 0.803 0.022 0.086 -0.099 0.006 0.022 0.828 -0.100 -0.058 -0.000 0.086 -0.100 0.896 0.006 0.009 -0.099 -0.058 0.006 0.900 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.186 0.199 eigenvectors (columns): -0.016 0.809 -0.586 0.034 0.014 -0.334 0.299 0.375 -0.553 -0.594 0.469 0.223 0.275 -0.581 0.563 -0.807 -0.081 -0.089 -0.200 0.542 0.129 -0.447 -0.657 -0.562 -0.190 occupation matrix ns (before diag.): 0.072 -0.004 -0.002 0.000 -0.002 -0.004 0.151 -0.005 -0.029 0.050 -0.002 -0.005 0.150 0.054 0.023 0.000 -0.029 0.054 0.111 0.000 -0.002 0.050 0.023 0.000 0.113 ------------------------ ATOM 82 ------------------------ Tr[ns( 82)] (up, down, total) = 4.37790 0.61711 4.99501 Atomic magnetic moment for atom 82 = 3.76079 SPIN 1 eigenvalues: 0.697 0.729 0.983 0.983 0.987 eigenvectors (columns): -0.043 -0.002 0.665 0.649 0.368 0.694 -0.411 -0.402 0.260 0.347 0.361 0.726 0.082 -0.328 0.477 -0.074 0.541 -0.485 0.636 -0.249 0.617 0.102 0.393 0.021 -0.674 occupation matrix ns (before diag.): 0.983 0.009 0.006 -0.001 0.007 0.009 0.803 0.005 0.071 -0.113 0.006 0.005 0.812 -0.093 -0.084 -0.001 0.071 -0.093 0.907 -0.000 0.007 -0.113 -0.084 -0.000 0.873 SPIN 2 eigenvalues: 0.070 0.072 0.075 0.195 0.204 eigenvectors (columns): 0.028 0.735 -0.677 -0.016 -0.032 0.591 -0.006 -0.013 -0.226 0.774 0.042 -0.381 -0.440 0.790 0.188 0.378 0.495 0.545 0.550 -0.115 -0.711 0.265 0.227 0.150 0.593 occupation matrix ns (before diag.): 0.074 -0.003 -0.001 -0.002 -0.003 -0.003 0.157 -0.003 -0.028 0.057 -0.001 -0.003 0.154 0.050 0.029 -0.002 -0.028 0.050 0.112 0.002 -0.003 0.057 0.029 0.002 0.120 ------------------------ ATOM 83 ------------------------ Tr[ns( 83)] (up, down, total) = 4.38689 0.60965 4.99655 Atomic magnetic moment for atom 83 = 3.77724 SPIN 1 eigenvalues: 0.702 0.734 0.983 0.983 0.987 eigenvectors (columns): -0.034 -0.015 -0.702 0.618 0.352 0.237 0.770 0.392 0.281 0.343 0.762 -0.281 -0.086 -0.332 0.472 0.318 -0.457 0.449 0.655 -0.244 0.511 0.345 -0.380 -0.003 -0.690 occupation matrix ns (before diag.): 0.983 0.006 0.007 0.001 0.005 0.006 0.820 0.004 0.066 -0.101 0.007 0.004 0.801 -0.101 -0.087 0.001 0.066 -0.101 0.902 -0.006 0.005 -0.101 -0.087 -0.006 0.882 SPIN 2 eigenvalues: 0.070 0.071 0.073 0.194 0.200 eigenvectors (columns): -0.293 0.360 -0.885 -0.003 -0.032 0.550 0.170 -0.131 0.668 0.452 0.142 -0.498 -0.271 -0.484 0.651 0.207 0.764 0.234 -0.499 0.265 -0.741 0.102 0.266 0.265 0.548 occupation matrix ns (before diag.): 0.073 -0.002 -0.002 -0.001 -0.003 -0.002 0.152 -0.002 -0.026 0.054 -0.002 -0.002 0.155 0.052 0.030 -0.001 -0.026 0.052 0.111 0.003 -0.003 0.054 0.030 0.003 0.118 ------------------------ ATOM 84 ------------------------ Tr[ns( 84)] (up, down, total) = 4.47913 0.55424 5.03337 Atomic magnetic moment for atom 84 = 3.92489 SPIN 1 eigenvalues: 0.747 0.766 0.985 0.988 0.992 eigenvectors (columns): 0.029 0.043 0.161 0.028 0.985 -0.739 -0.308 0.379 -0.463 -0.014 0.321 -0.719 0.490 0.368 -0.068 0.485 -0.353 -0.260 -0.754 0.065 -0.338 -0.512 -0.723 0.284 0.142 occupation matrix ns (before diag.): 0.991 0.008 0.004 0.000 0.008 0.008 0.835 0.007 0.062 -0.094 0.004 0.007 0.848 -0.094 -0.055 0.000 0.062 -0.094 0.904 -0.001 0.008 -0.094 -0.055 -0.001 0.901 SPIN 2 eigenvalues: 0.065 0.066 0.068 0.176 0.180 eigenvectors (columns): 0.599 0.780 -0.178 0.035 0.010 -0.140 0.260 0.516 -0.632 -0.497 0.453 -0.270 0.283 -0.482 0.640 -0.645 0.483 -0.054 -0.151 0.570 -0.020 -0.136 -0.786 -0.586 -0.137 occupation matrix ns (before diag.): 0.066 -0.003 -0.001 0.000 -0.002 -0.003 0.138 -0.002 -0.022 0.048 -0.001 -0.002 0.138 0.050 0.021 0.000 -0.022 0.050 0.105 0.001 -0.002 0.048 0.021 0.001 0.107 ------------------------ ATOM 101 ------------------------ Tr[ns(101)] (up, down, total) = 4.38494 0.61730 5.00224 Atomic magnetic moment for atom 101 = 3.76763 SPIN 1 eigenvalues: 0.682 0.746 0.984 0.985 0.988 eigenvectors (columns): 0.019 0.038 -0.825 0.563 0.004 0.627 0.525 0.159 0.179 -0.523 -0.500 0.633 0.308 0.424 0.274 -0.052 0.568 -0.438 -0.680 0.142 0.595 0.026 0.081 0.090 0.794 occupation matrix ns (before diag.): 0.984 -0.008 -0.002 -0.006 -0.004 -0.008 0.801 0.015 -0.062 -0.117 -0.002 0.015 0.814 -0.093 0.087 -0.006 -0.062 -0.093 0.907 0.006 -0.004 -0.117 0.087 0.006 0.880 SPIN 2 eigenvalues: 0.070 0.073 0.076 0.192 0.206 eigenvectors (columns): -0.301 0.663 -0.685 -0.016 0.017 -0.535 -0.227 0.042 -0.388 0.714 0.157 -0.375 -0.425 -0.720 -0.368 0.175 0.605 0.522 -0.575 -0.020 0.754 0.042 -0.276 0.002 0.595 occupation matrix ns (before diag.): 0.074 0.002 0.001 0.000 0.003 0.002 0.158 -0.002 0.025 0.057 0.001 -0.002 0.153 0.049 -0.029 0.000 0.025 0.049 0.113 -0.002 0.003 0.057 -0.029 -0.002 0.119 ------------------------ ATOM 102 ------------------------ Tr[ns(102)] (up, down, total) = 4.46089 0.56891 5.02980 Atomic magnetic moment for atom 102 = 3.89197 SPIN 1 eigenvalues: 0.741 0.754 0.986 0.988 0.992 eigenvectors (columns): 0.008 0.044 0.156 -0.012 0.987 0.594 0.532 -0.256 -0.546 0.005 -0.519 0.596 -0.545 0.272 0.067 -0.099 0.594 0.778 0.104 -0.148 0.606 0.086 -0.090 0.785 0.016 occupation matrix ns (before diag.): 0.992 -0.006 -0.005 -0.007 -0.002 -0.006 0.834 0.002 -0.059 -0.100 -0.005 0.002 0.837 -0.095 0.066 -0.007 -0.059 -0.095 0.902 0.003 -0.002 -0.100 0.066 0.003 0.896 SPIN 2 eigenvalues: 0.066 0.068 0.070 0.181 0.184 eigenvectors (columns): -0.551 0.832 -0.065 0.007 -0.025 0.489 0.292 -0.160 -0.345 -0.729 0.108 0.100 0.583 0.716 -0.355 -0.402 -0.331 -0.615 0.385 -0.450 -0.533 -0.321 0.502 -0.469 -0.375 occupation matrix ns (before diag.): 0.067 0.002 0.002 0.001 0.000 0.002 0.143 0.002 0.024 0.050 0.002 0.002 0.141 0.049 -0.022 0.001 0.024 0.049 0.109 -0.002 0.000 0.050 -0.022 -0.002 0.109 ------------------------ ATOM 103 ------------------------ Tr[ns(103)] (up, down, total) = 4.41641 0.59245 5.00886 Atomic magnetic moment for atom 103 = 3.82396 SPIN 1 eigenvalues: 0.689 0.771 0.983 0.985 0.988 eigenvectors (columns): 0.037 0.015 -0.009 0.651 0.758 0.550 0.608 -0.531 0.139 -0.165 0.586 -0.518 0.245 0.427 -0.382 0.593 -0.090 0.202 -0.600 0.490 0.037 0.595 0.786 0.122 -0.109 occupation matrix ns (before diag.): 0.987 -0.008 -0.006 -0.005 -0.003 -0.008 0.816 -0.028 -0.085 -0.082 -0.006 -0.028 0.826 -0.114 0.059 -0.005 -0.085 -0.114 0.880 0.004 -0.003 -0.082 0.059 0.004 0.908 SPIN 2 eigenvalues: 0.068 0.069 0.073 0.182 0.201 eigenvectors (columns): -0.496 -0.493 -0.714 -0.014 -0.033 -0.079 0.502 -0.256 -0.673 -0.474 -0.514 0.075 0.327 0.449 -0.649 0.674 -0.396 -0.170 0.107 -0.591 -0.171 -0.586 0.538 -0.578 -0.062 occupation matrix ns (before diag.): 0.071 0.004 0.001 0.003 -0.000 0.004 0.150 0.006 0.029 0.047 0.001 0.006 0.147 0.056 -0.024 0.003 0.029 0.056 0.116 -0.002 -0.000 0.047 -0.024 -0.002 0.108 ------------------------ ATOM 104 ------------------------ Tr[ns(104)] (up, down, total) = 4.35788 0.63301 4.99089 Atomic magnetic moment for atom 104 = 3.72487 SPIN 1 eigenvalues: 0.683 0.722 0.983 0.983 0.987 eigenvectors (columns): 0.003 -0.050 0.889 -0.185 -0.416 0.006 -0.834 -0.048 -0.503 0.221 0.784 -0.016 0.280 0.230 0.503 0.481 -0.324 -0.299 0.258 -0.712 -0.391 -0.443 0.199 0.770 0.133 occupation matrix ns (before diag.): 0.983 -0.011 -0.002 -0.003 -0.006 -0.011 0.802 -0.004 -0.072 -0.096 -0.002 -0.004 0.800 -0.116 0.090 -0.003 -0.072 -0.116 0.888 0.019 -0.006 -0.096 0.090 0.019 0.886 SPIN 2 eigenvalues: 0.072 0.074 0.077 0.200 0.209 eigenvectors (columns): -0.171 0.537 -0.825 0.044 0.004 -0.315 0.335 0.327 0.804 0.190 0.507 0.317 0.109 0.203 -0.768 -0.353 -0.650 -0.332 0.374 -0.450 0.700 -0.276 -0.301 0.414 0.415 occupation matrix ns (before diag.): 0.076 0.004 0.001 0.002 0.003 0.004 0.160 0.001 0.026 0.053 0.001 0.001 0.159 0.057 -0.033 0.002 0.026 0.057 0.119 -0.005 0.003 0.053 -0.033 -0.005 0.118 Number of occupied Hubbard levels = 120.2464 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.69E-08, avg # of iterations = 2.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 21369.8 secs total energy = -16358.32733142 Ry estimated scf accuracy < 0.00060051 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.02 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 1.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 21427.8 secs total energy = -16358.32727920 Ry estimated scf accuracy < 0.00027833 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 2.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 21498.4 secs total energy = -16358.32730018 Ry estimated scf accuracy < 0.00013857 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 1.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 21556.2 secs total energy = -16358.32731519 Ry estimated scf accuracy < 0.00002663 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.54E-09, avg # of iterations = 2.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 21618.1 secs total energy = -16358.32731827 Ry estimated scf accuracy < 0.00001265 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 1.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 21676.1 secs total energy = -16358.32732038 Ry estimated scf accuracy < 0.00000407 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 3.88E-10, avg # of iterations = 2.4 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 21747.3 secs total energy = -16358.32732108 Ry estimated scf accuracy < 0.00000161 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 1.8 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 21807.9 secs total energy = -16358.32732135 Ry estimated scf accuracy < 0.00000053 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 5.02E-11, avg # of iterations = 2.9 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 21879.1 secs total energy = -16358.32732146 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 10 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 2.1 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 21941.8 secs total energy = -16358.32732152 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 11 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 1.8 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 22002.7 secs total energy = -16358.32732155 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 12 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 3.80E-12, avg # of iterations = 3.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 22072.0 secs total energy = -16358.32732157 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 13 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.29E-12, avg # of iterations = 1.6 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 22132.7 secs total energy = -16358.32732158 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 14 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.20E-12, avg # of iterations = 3.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 22211.5 secs total energy = -16358.32732159 Ry estimated scf accuracy < 3.3E-09 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 15 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 3.15E-13, avg # of iterations = 2.4 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 22276.3 secs total energy = -16358.32732159 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 16 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.40E-13, avg # of iterations = 2.5 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 22345.2 secs total energy = -16358.32732159 Ry estimated scf accuracy < 6.0E-10 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 17 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 2.310E-01 2.503E-01 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.071) charge= 11.8589 magn= 3.3724 atom 2 (R=0.071) charge= 11.8513 magn= 3.2968 atom 3 (R=0.071) charge= 11.8555 magn= 3.3422 atom 4 (R=0.071) charge= 11.8636 magn= 3.4383 atom 5 (R=0.071) charge= 5.3455 magn= -0.0642 atom 6 (R=0.071) charge= 5.3505 magn= -0.0601 atom 7 (R=0.071) charge= 5.3446 magn= -0.0724 atom 8 (R=0.071) charge= 5.3456 magn= -0.0704 atom 9 (R=0.071) charge= 5.3389 magn= -0.0653 atom 10 (R=0.071) charge= 5.3513 magn= -0.0616 atom 11 (R=0.071) charge= 5.3498 magn= -0.0719 atom 12 (R=0.071) charge= 5.3368 magn= -0.0746 atom 13 (R=0.071) charge= 5.3445 magn= -0.0612 atom 14 (R=0.071) charge= 5.3493 magn= -0.0632 atom 15 (R=0.071) charge= 5.3472 magn= -0.0662 atom 16 (R=0.071) charge= 5.3561 magn= -0.0556 atom 17 (R=0.092) charge= 7.1730 magn= 0.0043 atom 18 (R=0.092) charge= 7.1746 magn= 0.0037 atom 19 (R=0.089) charge= 6.3964 magn= 0.0112 atom 20 (R=0.089) charge= 6.3932 magn= 0.0119 atom 21 (R=0.071) charge= 11.8540 magn= 3.3396 atom 22 (R=0.071) charge= 11.8584 magn= 3.3913 atom 23 (R=0.071) charge= 11.8560 magn= 3.3446 atom 24 (R=0.071) charge= 11.8561 magn= 3.3409 atom 25 (R=0.071) charge= 5.3480 magn= -0.0578 atom 26 (R=0.071) charge= 5.3525 magn= -0.0616 atom 27 (R=0.071) charge= 5.3421 magn= -0.0682 atom 28 (R=0.071) charge= 5.3421 magn= -0.0752 atom 29 (R=0.071) charge= 5.3533 magn= -0.0547 atom 30 (R=0.071) charge= 5.3574 magn= -0.0619 atom 31 (R=0.071) charge= 5.3461 magn= -0.0634 atom 32 (R=0.071) charge= 5.3469 magn= -0.0645 atom 33 (R=0.071) charge= 5.3374 magn= -0.0706 atom 34 (R=0.071) charge= 5.3406 magn= -0.0711 atom 35 (R=0.071) charge= 5.3470 magn= -0.0607 atom 36 (R=0.071) charge= 5.3567 magn= -0.0548 atom 37 (R=0.092) charge= 7.1694 magn= 0.0041 atom 38 (R=0.089) charge= 6.3960 magn= 0.0116 atom 39 (R=0.089) charge= 6.3919 magn= 0.0125 atom 40 (R=0.089) charge= 6.3978 magn= 0.0112 atom 41 (R=0.071) charge= 11.8563 magn= 3.3515 atom 42 (R=0.071) charge= 11.8534 magn= 3.3076 atom 43 (R=0.071) charge= 11.8587 magn= 3.4025 atom 44 (R=0.071) charge= 11.8520 magn= 3.3203 atom 45 (R=0.089) charge= 6.3963 magn= 0.0115 atom 46 (R=0.092) charge= 7.1722 magn= 0.0042 atom 47 (R=0.089) charge= 6.3970 magn= 0.0115 atom 48 (R=0.089) charge= 6.3967 magn= 0.0121 atom 49 (R=0.071) charge= 5.3456 magn= -0.0663 atom 50 (R=0.071) charge= 5.3514 magn= -0.0596 atom 51 (R=0.071) charge= 5.3514 magn= -0.0603 atom 52 (R=0.071) charge= 5.3513 magn= -0.0587 atom 53 (R=0.071) charge= 5.3493 magn= -0.0681 atom 54 (R=0.071) charge= 5.3438 magn= -0.0577 atom 55 (R=0.071) charge= 5.3426 magn= -0.0579 atom 56 (R=0.071) charge= 5.3530 magn= -0.0623 atom 57 (R=0.071) charge= 5.3361 magn= -0.0658 atom 58 (R=0.071) charge= 5.3450 magn= -0.0688 atom 59 (R=0.071) charge= 5.3474 magn= -0.0622 atom 60 (R=0.071) charge= 5.3543 magn= -0.0597 atom 61 (R=0.071) charge= 11.8547 magn= 3.3305 atom 62 (R=0.071) charge= 11.8668 magn= 3.4479 atom 63 (R=0.071) charge= 11.8620 magn= 3.3793 atom 64 (R=0.071) charge= 11.8538 magn= 3.3153 atom 65 (R=0.071) charge= 5.3505 magn= -0.0605 atom 66 (R=0.071) charge= 5.3496 magn= -0.0573 atom 67 (R=0.071) charge= 5.3544 magn= -0.0582 atom 68 (R=0.071) charge= 5.3452 magn= -0.0766 atom 69 (R=0.071) charge= 5.3385 magn= -0.0655 atom 70 (R=0.071) charge= 5.3397 magn= -0.0692 atom 71 (R=0.071) charge= 5.3404 magn= -0.0659 atom 72 (R=0.071) charge= 5.3517 magn= -0.0666 atom 73 (R=0.071) charge= 5.3521 magn= -0.0614 atom 74 (R=0.071) charge= 5.3508 magn= -0.0510 atom 75 (R=0.071) charge= 5.3460 magn= -0.0698 atom 76 (R=0.071) charge= 5.3488 magn= -0.0684 atom 77 (R=0.089) charge= 6.3965 magn= 0.0117 atom 78 (R=0.089) charge= 6.3979 magn= 0.0112 atom 79 (R=0.092) charge= 7.1711 magn= 0.0041 atom 80 (R=0.089) charge= 6.3956 magn= 0.0123 atom 81 (R=0.071) charge= 11.8569 magn= 3.3538 atom 82 (R=0.071) charge= 11.8538 magn= 3.3172 atom 83 (R=0.071) charge= 11.8553 magn= 3.3302 atom 84 (R=0.071) charge= 11.8645 magn= 3.4351 atom 85 (R=0.089) charge= 6.3973 magn= 0.0114 atom 86 (R=0.089) charge= 6.3967 magn= 0.0112 atom 87 (R=0.092) charge= 7.1720 magn= 0.0042 atom 88 (R=0.089) charge= 6.3953 magn= 0.0122 atom 89 (R=0.071) charge= 5.3512 magn= -0.0640 atom 90 (R=0.071) charge= 5.3560 magn= -0.0516 atom 91 (R=0.071) charge= 5.3471 magn= -0.0773 atom 92 (R=0.071) charge= 5.3514 magn= -0.0610 atom 93 (R=0.071) charge= 5.3529 magn= -0.0538 atom 94 (R=0.071) charge= 5.3507 magn= -0.0584 atom 95 (R=0.071) charge= 5.3361 magn= -0.0744 atom 96 (R=0.071) charge= 5.3510 magn= -0.0580 atom 97 (R=0.071) charge= 5.3431 magn= -0.0603 atom 98 (R=0.071) charge= 5.3440 magn= -0.0705 atom 99 (R=0.071) charge= 5.3451 magn= -0.0711 atom 100 (R=0.071) charge= 5.3413 magn= -0.0600 atom 101 (R=0.071) charge= 11.8521 magn= 3.3183 atom 102 (R=0.071) charge= 11.8607 magn= 3.4092 atom 103 (R=0.071) charge= 11.8586 magn= 3.3635 atom 104 (R=0.071) charge= 11.8494 magn= 3.2879 atom 105 (R=0.089) charge= 6.3959 magn= 0.0120 atom 106 (R=0.089) charge= 6.3927 magn= 0.0126 atom 107 (R=0.092) charge= 7.1732 magn= 0.0041 atom 108 (R=0.089) charge= 6.3939 magn= 0.0116 atom 109 (R=0.071) charge= 5.3533 magn= -0.0606 atom 110 (R=0.071) charge= 5.3374 magn= -0.0664 atom 111 (R=0.071) charge= 5.3530 magn= -0.0598 atom 112 (R=0.071) charge= 5.3498 magn= -0.0582 atom 113 (R=0.071) charge= 5.3491 magn= -0.0641 atom 114 (R=0.071) charge= 5.3540 magn= -0.0622 atom 115 (R=0.071) charge= 5.3463 magn= -0.0562 atom 116 (R=0.071) charge= 5.3420 magn= -0.0674 atom 117 (R=0.071) charge= 5.3485 magn= -0.0573 atom 118 (R=0.071) charge= 5.3395 magn= -0.0671 atom 119 (R=0.071) charge= 5.3494 magn= -0.0666 atom 120 (R=0.071) charge= 5.3463 magn= -0.0720 total cpu time spent up to now is 22403.2 secs End of self-consistent calculation =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.43018 0.58952 5.01969 Atomic magnetic moment for atom 1 = 3.84066 SPIN 1 eigenvalues: 0.702 0.765 0.984 0.986 0.992 eigenvectors (columns): -0.020 -0.014 -0.775 0.577 -0.258 0.113 0.813 0.343 0.357 -0.286 0.795 -0.156 -0.045 -0.269 -0.519 0.423 -0.355 0.350 0.649 0.388 0.419 0.434 -0.397 -0.215 0.657 occupation matrix ns (before diag.): 0.985 0.004 0.005 0.001 0.002 0.004 0.837 0.003 0.049 -0.092 0.005 0.003 0.803 -0.109 -0.082 0.001 0.049 -0.109 0.908 -0.014 0.002 -0.092 -0.082 -0.014 0.897 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.182 0.196 eigenvectors (columns): -0.321 0.477 -0.818 -0.011 -0.027 0.384 -0.278 -0.333 0.765 0.280 0.421 0.408 0.053 -0.313 0.745 -0.291 -0.707 -0.307 -0.394 0.407 -0.698 0.168 0.352 0.402 0.446 occupation matrix ns (before diag.): 0.072 -0.001 -0.002 -0.001 -0.003 -0.001 0.146 -0.001 -0.019 0.051 -0.002 -0.001 0.151 0.052 0.029 -0.001 -0.019 0.052 0.109 0.004 -0.003 0.051 0.029 0.004 0.112 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 4.36420 0.62850 4.99270 Atomic magnetic moment for atom 2 = 3.73571 SPIN 1 eigenvalues: 0.677 0.735 0.983 0.983 0.986 eigenvectors (columns): -0.032 -0.034 0.021 0.939 -0.339 0.798 -0.094 -0.039 0.224 0.551 0.065 0.816 -0.573 0.041 -0.011 -0.302 0.473 0.642 0.171 0.494 0.517 0.317 0.507 -0.192 -0.581 occupation matrix ns (before diag.): 0.983 0.006 0.008 0.001 0.008 0.006 0.787 0.003 0.086 -0.120 0.008 0.003 0.817 -0.090 -0.074 0.001 0.086 -0.090 0.900 0.010 0.008 -0.120 -0.074 0.010 0.877 SPIN 2 eigenvalues: 0.071 0.074 0.076 0.197 0.210 eigenvectors (columns): -0.285 -0.323 0.902 -0.024 -0.019 -0.509 0.308 -0.034 -0.015 0.803 0.227 0.458 0.258 0.820 -0.006 -0.649 -0.384 -0.335 0.497 -0.269 0.432 -0.666 -0.083 0.282 0.532 occupation matrix ns (before diag.): 0.076 -0.002 -0.002 -0.002 -0.002 -0.002 0.161 -0.002 -0.031 0.058 -0.002 -0.002 0.157 0.050 0.028 -0.002 -0.031 0.050 0.113 -0.001 -0.002 0.058 0.028 -0.001 0.122 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 4.40236 0.60431 5.00667 Atomic magnetic moment for atom 3 = 3.79805 SPIN 1 eigenvalues: 0.675 0.770 0.983 0.983 0.991 eigenvectors (columns): -0.039 -0.042 -0.212 -0.901 -0.374 0.702 0.397 -0.020 -0.265 0.529 -0.411 0.708 0.558 -0.133 -0.032 -0.525 0.231 -0.661 -0.033 0.482 0.248 0.535 -0.455 0.316 -0.588 occupation matrix ns (before diag.): 0.984 0.011 0.002 -0.006 0.010 0.011 0.800 0.029 0.096 -0.101 0.002 0.029 0.824 -0.102 -0.049 -0.006 0.096 -0.102 0.888 0.011 0.010 -0.101 -0.049 0.011 0.906 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.183 0.206 eigenvectors (columns): 0.112 0.712 0.692 -0.019 -0.022 0.388 0.291 -0.327 0.545 0.601 -0.422 0.311 -0.253 0.595 -0.555 0.783 -0.218 0.086 0.205 -0.538 -0.214 -0.514 0.585 0.554 0.202 occupation matrix ns (before diag.): 0.074 -0.004 -0.000 0.001 0.000 -0.004 0.153 -0.008 -0.032 0.050 -0.000 -0.008 0.152 0.055 0.021 0.001 -0.032 0.055 0.113 -0.001 0.000 0.050 0.021 -0.001 0.113 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 4.48892 0.55400 5.04292 Atomic magnetic moment for atom 4 = 3.93491 SPIN 1 eigenvalues: 0.734 0.783 0.986 0.991 0.995 eigenvectors (columns): -0.038 0.004 -0.267 -0.584 0.766 0.305 0.747 0.567 -0.113 0.123 0.712 -0.336 0.031 -0.512 -0.342 0.361 -0.460 0.393 0.479 0.523 0.517 0.344 -0.672 0.393 0.090 occupation matrix ns (before diag.): 0.992 0.003 0.006 0.006 0.004 0.003 0.850 -0.004 0.042 -0.092 0.006 -0.004 0.837 -0.099 -0.071 0.006 0.042 -0.099 0.914 -0.014 0.004 -0.092 -0.071 -0.014 0.896 SPIN 2 eigenvalues: 0.064 0.067 0.070 0.170 0.184 eigenvectors (columns): -0.641 0.672 -0.368 -0.002 -0.035 0.318 0.056 -0.497 0.672 0.443 0.321 0.456 0.214 -0.464 0.655 -0.239 -0.525 -0.572 -0.482 0.328 -0.572 -0.247 0.495 0.317 0.516 occupation matrix ns (before diag.): 0.066 -0.001 -0.002 -0.001 -0.004 -0.001 0.137 0.001 -0.015 0.049 -0.002 0.001 0.139 0.048 0.025 -0.001 -0.015 0.048 0.104 0.003 -0.004 0.049 0.025 0.003 0.108 ------------------------ ATOM 21 ------------------------ Tr[ns( 21)] (up, down, total) = 4.40624 0.60770 5.01394 Atomic magnetic moment for atom 21 = 3.79854 SPIN 1 eigenvalues: 0.696 0.748 0.985 0.988 0.989 eigenvectors (columns): 0.001 -0.064 0.986 -0.087 0.124 -0.220 -0.806 -0.080 -0.523 -0.144 0.759 -0.233 0.073 0.187 -0.573 0.407 -0.403 -0.101 0.252 0.773 -0.457 -0.359 0.071 0.787 -0.194 occupation matrix ns (before diag.): 0.984 -0.012 -0.004 -0.006 -0.006 -0.012 0.818 0.004 -0.052 -0.099 -0.004 0.004 0.807 -0.113 0.081 -0.006 -0.052 -0.113 0.901 0.020 -0.006 -0.099 0.081 0.020 0.896 SPIN 2 eigenvalues: 0.070 0.073 0.076 0.188 0.202 eigenvectors (columns): 0.387 0.605 0.694 0.048 0.007 0.412 0.100 -0.373 0.765 0.311 -0.352 0.444 -0.205 0.327 -0.728 0.134 -0.652 0.470 0.409 -0.411 -0.734 0.044 0.341 0.372 0.452 occupation matrix ns (before diag.): 0.074 0.003 0.001 0.003 0.004 0.003 0.152 0.000 0.019 0.051 0.001 0.000 0.153 0.054 -0.029 0.003 0.019 0.054 0.114 -0.006 0.004 0.051 -0.029 -0.006 0.114 ------------------------ ATOM 22 ------------------------ Tr[ns( 22)] (up, down, total) = 4.44853 0.57927 5.02780 Atomic magnetic moment for atom 22 = 3.86926 SPIN 1 eigenvalues: 0.727 0.756 0.985 0.989 0.992 eigenvectors (columns): 0.001 -0.017 0.168 0.062 0.984 -0.303 -0.755 0.565 -0.090 -0.103 0.715 -0.315 0.051 0.620 -0.054 0.360 -0.475 -0.516 -0.604 0.117 -0.517 -0.324 -0.619 0.489 0.070 occupation matrix ns (before diag.): 0.992 -0.004 -0.002 -0.001 -0.001 -0.004 0.831 0.001 -0.054 -0.097 -0.002 0.001 0.832 -0.102 0.073 -0.001 -0.054 -0.102 0.901 0.012 -0.001 -0.097 0.073 0.012 0.893 SPIN 2 eigenvalues: 0.067 0.070 0.071 0.182 0.189 eigenvectors (columns): 0.552 0.817 0.165 0.017 0.008 0.361 -0.178 -0.418 0.669 0.465 -0.346 0.310 -0.394 0.468 -0.640 0.178 -0.276 0.734 0.506 -0.312 -0.643 0.358 0.322 0.278 0.526 occupation matrix ns (before diag.): 0.069 0.001 0.001 0.001 0.002 0.001 0.146 0.000 0.020 0.050 0.001 0.000 0.143 0.050 -0.026 0.001 0.020 0.050 0.111 -0.003 0.002 0.050 -0.026 -0.003 0.111 ------------------------ ATOM 23 ------------------------ Tr[ns( 23)] (up, down, total) = 4.40365 0.60323 5.00688 Atomic magnetic moment for atom 23 = 3.80043 SPIN 1 eigenvalues: 0.688 0.759 0.983 0.986 0.988 eigenvectors (columns): -0.023 0.014 0.784 0.615 0.078 -0.804 0.187 -0.207 0.287 -0.440 0.173 0.776 0.313 -0.364 -0.371 -0.209 0.549 -0.185 0.117 0.779 -0.528 -0.248 0.458 -0.628 0.236 occupation matrix ns (before diag.): 0.984 -0.006 -0.002 -0.003 -0.004 -0.006 0.785 0.009 -0.074 -0.116 -0.002 0.009 0.840 -0.086 0.070 -0.003 -0.074 -0.086 0.906 -0.001 -0.004 -0.116 0.070 -0.001 0.888 SPIN 2 eigenvalues: 0.069 0.071 0.074 0.186 0.203 eigenvectors (columns): -0.297 0.524 0.798 -0.012 0.017 -0.485 -0.308 0.004 -0.130 0.808 0.260 -0.401 0.351 -0.795 -0.126 0.006 0.671 -0.451 -0.563 0.171 0.780 0.137 0.192 0.184 0.549 occupation matrix ns (before diag.): 0.073 0.002 0.002 -0.000 0.002 0.002 0.158 -0.001 0.027 0.056 0.002 -0.001 0.146 0.048 -0.026 -0.000 0.027 0.048 0.112 0.000 0.002 0.056 -0.026 0.000 0.114 ------------------------ ATOM 24 ------------------------ Tr[ns( 24)] (up, down, total) = 4.40098 0.60565 5.00664 Atomic magnetic moment for atom 24 = 3.79533 SPIN 1 eigenvalues: 0.695 0.749 0.983 0.986 0.988 eigenvectors (columns): -0.053 0.024 -0.743 -0.667 -0.022 -0.772 -0.280 0.187 -0.141 -0.521 -0.281 0.755 0.379 -0.381 0.249 -0.467 0.341 -0.512 0.615 0.159 -0.323 -0.484 0.085 -0.113 0.801 occupation matrix ns (before diag.): 0.983 -0.010 -0.008 -0.010 -0.002 -0.010 0.795 -0.013 -0.082 -0.105 -0.008 -0.013 0.828 -0.098 0.061 -0.010 -0.082 -0.098 0.894 -0.004 -0.002 -0.105 0.061 -0.004 0.901 SPIN 2 eigenvalues: 0.068 0.073 0.074 0.188 0.202 eigenvectors (columns): -0.243 0.512 -0.823 -0.012 0.035 0.510 -0.136 -0.211 0.423 0.706 0.227 0.486 0.264 -0.684 0.419 -0.594 -0.534 -0.132 -0.330 0.485 -0.526 0.445 0.438 0.494 0.300 occupation matrix ns (before diag.): 0.074 0.003 0.003 0.002 -0.000 0.003 0.157 0.004 0.030 0.053 0.003 0.004 0.149 0.053 -0.022 0.002 0.030 0.053 0.114 -0.001 -0.000 0.053 -0.022 -0.001 0.112 ------------------------ ATOM 41 ------------------------ Tr[ns( 41)] (up, down, total) = 4.40738 0.59874 5.00612 Atomic magnetic moment for atom 41 = 3.80864 SPIN 1 eigenvalues: 0.686 0.766 0.983 0.985 0.988 eigenvectors (columns): -0.021 -0.060 -0.012 0.680 0.730 -0.125 0.803 -0.538 -0.134 0.178 0.779 0.080 -0.286 0.416 -0.363 0.533 -0.238 -0.153 -0.587 0.540 0.304 0.537 0.778 -0.045 0.108 occupation matrix ns (before diag.): 0.985 0.010 0.005 0.002 0.009 0.010 0.839 0.015 0.062 -0.082 0.005 0.015 0.802 -0.121 -0.080 0.002 0.062 -0.121 0.888 -0.020 0.009 -0.082 -0.080 -0.020 0.893 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.185 0.202 eigenvectors (columns): -0.425 0.761 -0.488 -0.048 -0.018 -0.070 -0.302 -0.491 0.814 0.015 -0.551 -0.202 0.140 -0.053 0.796 0.639 0.028 -0.507 -0.250 0.522 0.322 0.537 0.494 0.520 0.306 occupation matrix ns (before diag.): 0.071 -0.004 -0.002 0.001 -0.004 -0.004 0.147 -0.004 -0.021 0.048 -0.002 -0.004 0.153 0.057 0.029 0.001 -0.021 0.057 0.113 0.005 -0.004 0.048 0.029 0.005 0.114 ------------------------ ATOM 42 ------------------------ Tr[ns( 42)] (up, down, total) = 4.37179 0.62275 4.99454 Atomic magnetic moment for atom 42 = 3.74904 SPIN 1 eigenvalues: 0.671 0.749 0.983 0.983 0.987 eigenvectors (columns): 0.031 0.057 0.758 -0.507 0.404 -0.657 -0.485 -0.333 -0.415 0.223 0.511 -0.612 0.030 -0.372 -0.475 0.536 -0.169 -0.373 0.043 0.737 -0.138 -0.599 0.417 0.656 0.135 occupation matrix ns (before diag.): 0.982 0.013 0.003 -0.002 0.009 0.013 0.793 0.035 0.091 -0.096 0.003 0.035 0.815 -0.111 -0.064 -0.002 0.091 -0.111 0.888 -0.000 0.009 -0.096 -0.064 -0.000 0.893 SPIN 2 eigenvalues: 0.071 0.073 0.075 0.193 0.210 eigenvectors (columns): -0.264 0.423 0.865 0.041 0.025 -0.483 0.227 -0.215 -0.545 -0.610 0.259 0.514 -0.162 -0.576 0.558 -0.666 -0.475 0.023 -0.212 0.534 0.431 -0.529 0.422 -0.569 -0.178 occupation matrix ns (before diag.): 0.075 -0.006 -0.001 0.000 -0.002 -0.006 0.159 -0.008 -0.031 0.052 -0.001 -0.008 0.155 0.056 0.025 0.000 -0.031 0.056 0.117 0.002 -0.002 0.052 0.025 0.002 0.116 ------------------------ ATOM 43 ------------------------ Tr[ns( 43)] (up, down, total) = 4.45551 0.57205 5.02756 Atomic magnetic moment for atom 43 = 3.88347 SPIN 1 eigenvalues: 0.715 0.774 0.985 0.989 0.992 eigenvectors (columns): 0.017 0.019 -0.149 0.022 0.988 -0.368 -0.696 -0.251 -0.563 -0.005 -0.700 0.391 0.529 -0.262 0.090 -0.278 0.523 -0.789 -0.111 -0.122 -0.545 -0.299 -0.113 0.775 -0.019 occupation matrix ns (before diag.): 0.992 0.004 0.002 -0.002 0.004 0.004 0.848 -0.012 0.049 -0.099 0.002 -0.012 0.821 -0.096 -0.079 -0.002 0.049 -0.096 0.907 -0.008 0.004 -0.099 -0.079 -0.008 0.888 SPIN 2 eigenvalues: 0.067 0.069 0.069 0.178 0.189 eigenvectors (columns): -0.758 0.651 0.029 -0.008 -0.016 0.385 0.466 0.028 0.667 0.435 0.018 0.057 -0.585 -0.460 0.665 0.208 0.210 0.759 -0.496 0.301 -0.483 -0.558 0.283 0.313 0.526 occupation matrix ns (before diag.): 0.068 -0.001 -0.001 0.000 -0.002 -0.001 0.140 0.001 -0.021 0.051 -0.001 0.001 0.145 0.049 0.026 0.000 -0.021 0.049 0.107 0.002 -0.002 0.051 0.026 0.002 0.112 ------------------------ ATOM 44 ------------------------ Tr[ns( 44)] (up, down, total) = 4.38612 0.61614 5.00226 Atomic magnetic moment for atom 44 = 3.76998 SPIN 1 eigenvalues: 0.682 0.748 0.983 0.985 0.988 eigenvectors (columns): -0.019 -0.021 -0.749 0.661 -0.040 0.793 -0.095 -0.157 -0.191 -0.548 0.063 0.825 0.319 0.373 -0.272 -0.292 0.469 -0.544 -0.618 -0.132 0.530 0.300 -0.130 -0.075 0.779 occupation matrix ns (before diag.): 0.984 0.004 0.005 -0.000 0.004 0.004 0.793 0.004 0.081 -0.122 0.005 0.004 0.822 -0.086 -0.070 -0.000 0.081 -0.086 0.907 0.013 0.004 -0.122 -0.070 0.013 0.880 SPIN 2 eigenvalues: 0.069 0.074 0.076 0.191 0.206 eigenvectors (columns): -0.324 0.612 -0.721 -0.021 -0.005 -0.540 -0.262 0.015 0.023 0.800 0.141 -0.375 -0.405 0.820 -0.043 -0.551 0.331 0.517 0.487 -0.287 0.529 0.554 0.220 0.298 0.525 occupation matrix ns (before diag.): 0.075 -0.001 -0.001 -0.003 -0.001 -0.001 0.157 -0.002 -0.031 0.058 -0.001 -0.002 0.153 0.048 0.025 -0.003 -0.031 0.048 0.112 -0.001 -0.001 0.058 0.025 -0.001 0.120 ------------------------ ATOM 61 ------------------------ Tr[ns( 61)] (up, down, total) = 4.38688 0.60875 4.99562 Atomic magnetic moment for atom 61 = 3.77813 SPIN 1 eigenvalues: 0.671 0.764 0.982 0.983 0.987 eigenvectors (columns): -0.008 0.031 -0.308 -0.872 0.379 -0.662 0.488 -0.476 0.060 -0.304 0.452 0.659 -0.217 0.301 0.472 -0.017 0.568 0.714 -0.335 -0.235 -0.597 -0.059 0.348 0.183 0.697 occupation matrix ns (before diag.): 0.983 -0.005 -0.003 -0.004 -0.000 -0.005 0.794 0.022 -0.064 -0.118 -0.003 0.022 0.825 -0.080 0.094 -0.004 -0.064 -0.080 0.912 0.003 -0.000 -0.118 0.094 0.003 0.873 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.187 0.208 eigenvectors (columns): 0.294 0.595 0.748 -0.011 0.011 0.515 -0.263 -0.009 -0.345 0.739 -0.218 -0.388 0.389 -0.738 -0.325 -0.116 0.650 -0.480 -0.577 0.036 -0.766 0.064 0.242 0.061 0.588 occupation matrix ns (before diag.): 0.073 0.001 0.002 -0.001 0.002 0.001 0.159 -0.003 0.027 0.058 0.002 -0.003 0.149 0.047 -0.032 -0.001 0.027 0.047 0.111 -0.002 0.002 0.058 -0.032 -0.002 0.117 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 4.48862 0.54726 5.03588 Atomic magnetic moment for atom 62 = 3.94136 SPIN 1 eigenvalues: 0.735 0.788 0.985 0.988 0.992 eigenvectors (columns): -0.009 0.031 0.169 -0.033 0.984 -0.313 0.739 -0.373 -0.466 0.022 -0.719 -0.316 0.468 -0.395 -0.091 -0.611 0.096 -0.229 0.750 0.056 0.108 0.587 0.749 0.253 -0.137 occupation matrix ns (before diag.): 0.992 -0.005 -0.000 -0.002 -0.004 -0.005 0.854 -0.010 -0.063 -0.077 -0.000 -0.010 0.837 -0.105 0.056 -0.002 -0.063 -0.105 0.892 0.006 -0.004 -0.077 0.056 0.006 0.915 SPIN 2 eigenvalues: 0.062 0.066 0.068 0.169 0.183 eigenvectors (columns): 0.612 -0.736 -0.289 -0.020 0.015 0.094 0.299 -0.496 -0.767 0.259 0.463 0.290 0.264 0.253 0.753 -0.624 -0.496 -0.023 -0.052 0.601 0.111 -0.197 0.775 -0.587 -0.067 occupation matrix ns (before diag.): 0.065 0.002 -0.001 0.003 0.000 0.002 0.135 0.002 0.023 0.043 -0.001 0.002 0.138 0.053 -0.021 0.003 0.023 0.053 0.107 -0.001 0.000 0.043 -0.021 -0.001 0.103 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 4.42793 0.58443 5.01236 Atomic magnetic moment for atom 63 = 3.84350 SPIN 1 eigenvalues: 0.690 0.782 0.983 0.985 0.988 eigenvectors (columns): -0.050 -0.030 -0.865 -0.498 -0.009 -0.655 -0.499 0.210 -0.260 -0.458 -0.488 0.626 -0.242 0.438 -0.345 -0.551 0.211 0.151 -0.233 0.759 -0.166 -0.560 -0.355 0.662 0.308 occupation matrix ns (before diag.): 0.983 -0.012 -0.004 -0.007 -0.007 -0.012 0.808 -0.030 -0.086 -0.089 -0.004 -0.030 0.835 -0.107 0.047 -0.007 -0.086 -0.107 0.888 -0.002 -0.007 -0.089 0.047 -0.002 0.913 SPIN 2 eigenvalues: 0.067 0.069 0.073 0.178 0.199 eigenvectors (columns): 0.009 0.827 0.561 0.016 0.039 -0.349 -0.274 0.353 0.580 0.584 -0.469 0.207 -0.321 -0.559 0.567 0.785 -0.119 0.130 -0.218 0.552 0.203 0.429 -0.664 0.550 0.178 occupation matrix ns (before diag.): 0.070 0.005 0.001 0.003 0.000 0.005 0.150 0.007 0.029 0.047 0.001 0.007 0.144 0.055 -0.019 0.003 0.029 0.055 0.112 -0.001 0.000 0.047 -0.019 -0.001 0.107 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 4.37677 0.61804 4.99481 Atomic magnetic moment for atom 64 = 3.75874 SPIN 1 eigenvalues: 0.678 0.747 0.983 0.983 0.987 eigenvectors (columns): 0.021 0.078 0.434 0.851 -0.286 0.350 0.752 0.409 -0.173 0.338 -0.691 0.372 0.204 -0.291 -0.508 -0.292 0.483 -0.680 0.395 0.252 0.561 0.238 -0.375 -0.078 -0.695 occupation matrix ns (before diag.): 0.982 -0.017 -0.002 -0.007 -0.007 -0.017 0.812 0.007 -0.054 -0.103 -0.002 0.007 0.806 -0.104 0.099 -0.007 -0.054 -0.104 0.902 0.022 -0.007 -0.103 0.099 0.022 0.875 SPIN 2 eigenvalues: 0.070 0.074 0.075 0.193 0.207 eigenvectors (columns): -0.488 -0.151 0.858 0.051 0.027 -0.433 -0.165 -0.330 0.692 0.444 0.261 -0.548 0.044 0.466 -0.643 0.048 0.804 0.150 0.487 -0.302 0.710 -0.058 0.361 0.253 0.546 occupation matrix ns (before diag.): 0.074 0.005 0.001 0.002 0.005 0.005 0.156 0.001 0.022 0.054 0.001 0.001 0.154 0.053 -0.034 0.002 0.022 0.053 0.114 -0.007 0.005 0.054 -0.034 -0.007 0.119 ------------------------ ATOM 81 ------------------------ Tr[ns( 81)] (up, down, total) = 4.40944 0.59766 5.00710 Atomic magnetic moment for atom 81 = 3.81178 SPIN 1 eigenvalues: 0.695 0.758 0.983 0.985 0.988 eigenvectors (columns): -0.025 -0.056 -0.854 -0.517 0.005 0.721 0.373 -0.209 0.275 0.471 -0.392 0.706 -0.283 0.406 -0.321 -0.511 0.256 0.141 -0.227 0.776 0.253 0.542 0.357 -0.664 -0.271 occupation matrix ns (before diag.): 0.983 0.010 0.006 -0.000 0.009 0.010 0.803 0.022 0.086 -0.099 0.006 0.022 0.828 -0.100 -0.058 -0.000 0.086 -0.100 0.896 0.005 0.009 -0.099 -0.058 0.005 0.900 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.186 0.199 eigenvectors (columns): -0.010 0.808 -0.588 0.035 0.014 -0.331 0.303 0.375 -0.552 -0.595 0.471 0.221 0.274 -0.581 0.563 -0.808 -0.075 -0.088 -0.200 0.541 0.125 -0.449 -0.656 -0.563 -0.190 occupation matrix ns (before diag.): 0.072 -0.004 -0.002 0.000 -0.002 -0.004 0.151 -0.005 -0.029 0.050 -0.002 -0.005 0.150 0.053 0.023 0.000 -0.029 0.053 0.111 0.000 -0.002 0.050 0.023 0.000 0.113 ------------------------ ATOM 82 ------------------------ Tr[ns( 82)] (up, down, total) = 4.37809 0.61702 4.99511 Atomic magnetic moment for atom 82 = 3.76107 SPIN 1 eigenvalues: 0.697 0.729 0.983 0.983 0.987 eigenvectors (columns): -0.045 -0.002 0.663 0.651 0.368 0.696 -0.408 -0.401 0.257 0.350 0.357 0.728 0.084 -0.328 0.477 -0.075 0.540 -0.489 0.634 -0.246 0.617 0.105 0.392 0.025 -0.674 occupation matrix ns (before diag.): 0.983 0.009 0.006 -0.001 0.007 0.009 0.802 0.005 0.071 -0.113 0.006 0.005 0.813 -0.093 -0.084 -0.001 0.071 -0.093 0.907 -0.000 0.007 -0.113 -0.084 -0.000 0.873 SPIN 2 eigenvalues: 0.070 0.072 0.075 0.195 0.204 eigenvectors (columns): 0.021 0.734 -0.678 -0.016 -0.033 0.591 -0.001 -0.015 -0.226 0.774 0.045 -0.381 -0.439 0.790 0.188 0.375 0.499 0.544 0.549 -0.114 -0.712 0.259 0.226 0.150 0.593 occupation matrix ns (before diag.): 0.074 -0.003 -0.002 -0.002 -0.003 -0.003 0.157 -0.003 -0.027 0.057 -0.002 -0.003 0.154 0.050 0.029 -0.002 -0.027 0.050 0.112 0.002 -0.003 0.057 0.029 0.002 0.120 ------------------------ ATOM 83 ------------------------ Tr[ns( 83)] (up, down, total) = 4.38715 0.60963 4.99678 Atomic magnetic moment for atom 83 = 3.77752 SPIN 1 eigenvalues: 0.702 0.734 0.983 0.983 0.987 eigenvectors (columns): 0.035 0.016 0.701 0.619 -0.352 -0.238 -0.770 -0.392 0.279 -0.345 -0.761 0.283 0.087 -0.332 -0.472 -0.317 0.457 -0.452 0.654 0.242 -0.512 -0.344 0.380 0.000 0.689 occupation matrix ns (before diag.): 0.983 0.006 0.007 0.001 0.005 0.006 0.820 0.004 0.066 -0.101 0.007 0.004 0.801 -0.100 -0.087 0.001 0.066 -0.100 0.903 -0.006 0.005 -0.101 -0.087 -0.006 0.881 SPIN 2 eigenvalues: 0.070 0.071 0.073 0.194 0.200 eigenvectors (columns): -0.301 0.349 -0.887 -0.003 -0.032 0.547 0.177 -0.135 0.666 0.456 0.149 -0.497 -0.268 -0.488 0.649 0.196 0.769 0.228 -0.499 0.263 -0.741 0.093 0.267 0.262 0.549 occupation matrix ns (before diag.): 0.073 -0.002 -0.002 -0.001 -0.003 -0.002 0.152 -0.002 -0.026 0.054 -0.002 -0.002 0.155 0.052 0.030 -0.001 -0.026 0.052 0.111 0.003 -0.003 0.054 0.030 0.003 0.118 ------------------------ ATOM 84 ------------------------ Tr[ns( 84)] (up, down, total) = 4.47925 0.55436 5.03361 Atomic magnetic moment for atom 84 = 3.92489 SPIN 1 eigenvalues: 0.747 0.766 0.985 0.988 0.992 eigenvectors (columns): 0.029 0.044 0.161 0.028 0.985 -0.738 -0.312 0.379 -0.464 -0.013 0.325 -0.717 0.491 0.367 -0.068 0.486 -0.351 -0.262 -0.753 0.066 -0.336 -0.514 -0.722 0.286 0.143 occupation matrix ns (before diag.): 0.991 0.008 0.004 0.000 0.008 0.008 0.835 0.008 0.062 -0.094 0.004 0.008 0.848 -0.094 -0.054 0.000 0.062 -0.094 0.904 -0.001 0.008 -0.094 -0.054 -0.001 0.901 SPIN 2 eigenvalues: 0.065 0.066 0.068 0.176 0.180 eigenvectors (columns): 0.599 0.780 -0.177 0.036 0.010 -0.138 0.259 0.518 -0.628 -0.501 0.453 -0.270 0.282 -0.487 0.637 -0.645 0.484 -0.051 -0.155 0.569 -0.022 -0.133 -0.787 -0.586 -0.141 occupation matrix ns (before diag.): 0.066 -0.003 -0.002 0.000 -0.002 -0.003 0.139 -0.002 -0.022 0.048 -0.002 -0.002 0.138 0.050 0.021 0.000 -0.022 0.050 0.105 0.001 -0.002 0.048 0.021 0.001 0.107 ------------------------ ATOM 101 ------------------------ Tr[ns(101)] (up, down, total) = 4.38479 0.61764 5.00242 Atomic magnetic moment for atom 101 = 3.76715 SPIN 1 eigenvalues: 0.682 0.746 0.984 0.985 0.988 eigenvectors (columns): 0.020 0.039 -0.823 0.566 0.003 0.629 0.523 0.160 0.177 -0.523 -0.497 0.634 0.310 0.423 0.275 -0.051 0.567 -0.440 -0.679 0.142 0.595 0.023 0.080 0.089 0.794 occupation matrix ns (before diag.): 0.984 -0.009 -0.002 -0.006 -0.004 -0.009 0.800 0.015 -0.062 -0.118 -0.002 0.015 0.814 -0.093 0.087 -0.006 -0.062 -0.093 0.907 0.006 -0.004 -0.118 0.087 0.006 0.879 SPIN 2 eigenvalues: 0.070 0.074 0.076 0.192 0.206 eigenvectors (columns): 0.301 0.663 0.685 -0.016 0.018 0.534 -0.227 -0.043 -0.387 0.715 -0.157 -0.375 0.425 -0.720 -0.367 -0.175 0.605 -0.522 -0.575 -0.020 -0.754 0.042 0.276 0.003 0.595 occupation matrix ns (before diag.): 0.074 0.002 0.001 0.000 0.003 0.002 0.158 -0.002 0.025 0.058 0.001 -0.002 0.153 0.049 -0.029 0.000 0.025 0.049 0.113 -0.003 0.003 0.058 -0.029 -0.003 0.119 ------------------------ ATOM 102 ------------------------ Tr[ns(102)] (up, down, total) = 4.46082 0.56895 5.02976 Atomic magnetic moment for atom 102 = 3.89187 SPIN 1 eigenvalues: 0.741 0.754 0.985 0.988 0.992 eigenvectors (columns): 0.008 0.045 0.156 -0.012 0.987 0.596 0.530 -0.256 -0.546 0.005 -0.516 0.598 -0.545 0.273 0.067 -0.098 0.594 0.778 0.103 -0.147 0.607 0.083 -0.088 0.786 0.015 occupation matrix ns (before diag.): 0.992 -0.007 -0.005 -0.007 -0.002 -0.007 0.834 0.001 -0.059 -0.100 -0.005 0.001 0.838 -0.095 0.066 -0.007 -0.059 -0.095 0.902 0.003 -0.002 -0.100 0.066 0.003 0.896 SPIN 2 eigenvalues: 0.066 0.068 0.070 0.181 0.184 eigenvectors (columns): -0.556 0.828 -0.071 0.007 -0.026 0.487 0.293 -0.162 -0.345 -0.729 0.106 0.104 0.583 0.715 -0.355 -0.399 -0.338 -0.614 0.386 -0.449 -0.532 -0.322 0.502 -0.469 -0.375 occupation matrix ns (before diag.): 0.067 0.002 0.002 0.001 0.000 0.002 0.143 0.002 0.024 0.050 0.002 0.002 0.141 0.049 -0.022 0.001 0.024 0.049 0.109 -0.002 0.000 0.050 -0.022 -0.002 0.109 ------------------------ ATOM 103 ------------------------ Tr[ns(103)] (up, down, total) = 4.41675 0.59245 5.00920 Atomic magnetic moment for atom 103 = 3.82430 SPIN 1 eigenvalues: 0.689 0.771 0.983 0.985 0.988 eigenvectors (columns): 0.039 0.016 -0.008 0.650 0.758 0.550 0.608 -0.530 0.138 -0.165 0.586 -0.517 0.246 0.427 -0.382 0.592 -0.090 0.203 -0.601 0.489 0.036 0.595 0.786 0.121 -0.110 occupation matrix ns (before diag.): 0.987 -0.009 -0.006 -0.005 -0.003 -0.009 0.816 -0.028 -0.085 -0.082 -0.006 -0.028 0.827 -0.114 0.059 -0.005 -0.085 -0.114 0.880 0.005 -0.003 -0.082 0.059 0.005 0.908 SPIN 2 eigenvalues: 0.068 0.069 0.073 0.182 0.201 eigenvectors (columns): -0.497 -0.492 -0.713 -0.015 -0.034 -0.075 0.501 -0.257 -0.673 -0.474 -0.514 0.079 0.326 0.449 -0.649 0.672 -0.400 -0.167 0.107 -0.591 -0.175 -0.584 0.540 -0.578 -0.061 occupation matrix ns (before diag.): 0.071 0.004 0.001 0.003 -0.000 0.004 0.150 0.006 0.029 0.047 0.001 0.006 0.147 0.056 -0.024 0.003 0.029 0.056 0.116 -0.002 -0.000 0.047 -0.024 -0.002 0.108 ------------------------ ATOM 104 ------------------------ Tr[ns(104)] (up, down, total) = 4.35804 0.63312 4.99116 Atomic magnetic moment for atom 104 = 3.72492 SPIN 1 eigenvalues: 0.683 0.722 0.983 0.983 0.987 eigenvectors (columns): 0.003 -0.051 0.885 -0.200 -0.418 0.007 -0.834 -0.058 -0.502 0.220 0.784 -0.015 0.285 0.225 0.503 0.482 -0.323 -0.296 0.265 -0.711 -0.391 -0.444 0.212 0.766 0.133 occupation matrix ns (before diag.): 0.983 -0.011 -0.002 -0.004 -0.006 -0.011 0.802 -0.005 -0.072 -0.096 -0.002 -0.005 0.800 -0.116 0.090 -0.004 -0.072 -0.116 0.888 0.019 -0.006 -0.096 0.090 0.019 0.886 SPIN 2 eigenvalues: 0.072 0.074 0.077 0.200 0.209 eigenvectors (columns): -0.165 0.538 -0.826 0.045 0.004 -0.313 0.337 0.326 0.804 0.189 0.510 0.313 0.109 0.203 -0.767 -0.358 -0.648 -0.332 0.373 -0.451 0.698 -0.282 -0.299 0.414 0.415 occupation matrix ns (before diag.): 0.076 0.004 0.001 0.002 0.003 0.004 0.161 0.001 0.026 0.053 0.001 0.001 0.159 0.057 -0.033 0.002 0.026 0.057 0.119 -0.005 0.003 0.053 -0.033 -0.005 0.118 Number of occupied Hubbard levels = 120.2515 ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 51403 PWs) bands (ev): -70.1340 -70.1075 -70.0895 -70.0852 -70.0825 -70.0748 -70.0643 -70.0619 -70.0552 -70.0399 -70.0243 -70.0229 -70.0114 -70.0087 -70.0062 -70.0039 -69.9605 -69.9551 -69.9297 -69.9287 -69.9068 -69.8767 -69.8471 -69.8296 -38.8380 -38.8217 -38.8186 -38.8158 -38.8062 -38.8058 -38.7968 -38.7897 -38.7865 -38.7861 -38.7859 -38.7803 -38.7799 -38.7790 -38.7735 -38.7722 -38.7711 -38.7637 -38.7602 -38.7582 -38.7567 -38.7552 -38.7533 -38.7505 -38.7467 -38.7448 -38.7421 -38.7398 -38.7335 -38.7313 -38.7278 -38.7269 -38.7246 -38.7207 -38.7205 -38.7199 -38.7108 -38.7098 -38.7041 -38.7039 -38.7026 -38.7005 -38.6952 -38.6938 -38.6937 -38.6876 -38.6846 -38.6833 -38.6772 -38.6732 -38.6563 -38.6485 -38.6430 -38.6351 -38.6342 -38.6326 -38.6288 -38.6267 -38.6175 -38.6157 -38.6022 -38.6021 -38.5917 -38.5872 -38.5737 -38.5658 -38.5592 -38.5457 -38.5379 -38.5363 -38.5266 -38.5189 -21.5228 -21.5114 -21.4802 -21.4774 -21.4689 -21.4628 -21.4381 -19.4368 -19.4188 -19.4093 -19.3971 -19.3945 -19.3873 -19.3854 -19.3795 -19.3702 -19.3633 -19.3601 -19.3578 -19.3540 -19.3448 -19.3416 -19.3347 -19.3138 -6.9874 -6.9706 -6.9524 -6.7645 -6.7264 -6.6947 -6.6519 -6.6417 -6.6024 -6.5413 -6.5337 -6.4844 -6.4464 -6.4416 -6.4153 -6.3921 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-2.2251 -2.1924 -2.1587 5.2868 5.2909 5.2944 5.3536 5.4019 5.4231 5.4540 5.4928 5.5030 5.5037 5.5966 5.6133 5.6345 5.6358 5.6584 5.6677 5.6771 5.6778 5.6863 5.6888 5.6949 5.7384 5.7426 5.7698 5.7883 5.8082 5.8092 5.8254 5.8479 5.9593 5.9702 5.9754 5.9809 5.9843 6.0025 6.0121 6.0152 6.0173 6.0192 6.0260 6.0290 6.0299 6.0343 6.0401 6.0422 6.0595 6.0730 6.0904 6.1035 6.1050 6.1208 6.1274 6.1302 6.1350 6.1617 6.1730 6.1847 6.1902 6.1975 6.2110 6.2178 6.2393 6.2600 6.2886 6.2970 6.3133 6.3281 6.3367 6.3447 6.3516 6.3620 6.3658 6.3740 6.3893 6.3948 6.4045 6.4079 6.4197 6.4376 6.4564 6.4637 6.4665 6.4712 6.4804 6.4854 6.5117 6.5424 6.5616 6.5673 6.5805 6.5864 6.5877 6.6074 6.6180 6.6327 6.6386 6.6603 6.6788 6.7230 6.7449 6.7707 6.7782 6.8765 6.8835 6.8970 6.9276 6.9391 6.9472 6.9727 6.9943 7.0100 7.0266 7.0616 7.0688 7.1004 7.1509 7.1629 7.1710 7.2051 7.2209 7.2621 7.2790 7.3136 7.3317 7.3472 7.3513 7.3669 7.3899 7.4114 7.4225 7.4572 7.4595 7.4839 7.4999 7.5087 7.5405 7.6242 7.6419 7.6486 7.6662 7.7831 8.2315 8.3339 8.3939 8.4493 8.5425 8.5622 8.5761 8.5827 8.6043 8.7208 8.7231 8.7727 8.7914 8.8134 8.8692 9.1093 9.1224 9.1464 9.1675 9.1839 9.1923 9.1998 9.2236 9.2334 9.2389 9.2486 9.2707 9.2818 9.3030 9.3089 9.3234 9.3282 9.3377 9.3499 9.3781 9.3943 9.4011 9.4198 9.4281 9.4453 9.4693 9.4759 9.4912 9.5167 9.5362 9.5476 9.5658 9.5726 9.5852 9.5943 9.6084 9.6221 9.6284 9.6415 9.6460 9.6536 9.6591 9.6722 9.6834 9.6880 9.6940 9.7035 9.7254 9.7355 9.7448 9.7574 9.7604 9.7752 9.7907 9.7925 9.8063 9.8199 9.8266 9.8479 9.8602 9.8787 9.8887 9.8947 9.8973 9.9065 9.9233 9.9379 9.9410 9.9494 9.9597 9.9664 9.9746 9.9795 9.9850 9.9938 10.0041 10.0289 10.0433 10.0470 10.0626 10.0873 10.1036 10.1170 10.1190 10.1266 10.1455 10.1487 10.1564 10.1692 10.1743 10.1790 10.1908 10.1945 10.2027 10.2162 10.2214 10.2242 10.2350 10.2359 10.2453 10.2473 10.2589 10.2677 10.2754 10.2823 10.3105 10.3325 10.3545 10.3634 10.3694 10.3765 10.3979 10.4018 10.4138 10.4246 10.4296 10.4398 10.4501 10.4532 10.4632 10.4755 10.4859 10.4993 10.5170 10.5276 10.5518 10.5595 10.5650 10.5687 10.5821 10.6062 10.6109 10.6406 10.6692 10.7118 10.8353 10.8441 11.3131 11.3601 11.4019 11.5720 11.6273 11.6527 11.6823 11.6902 11.7142 11.7485 11.8293 11.8472 11.8789 12.1284 12.1828 12.1984 12.2408 12.2744 12.3224 12.5412 12.5751 12.6153 12.7204 12.7662 12.8256 12.8986 12.9287 12.9814 13.3718 13.3830 13.3966 13.4059 13.4259 13.4527 13.4838 13.4882 13.5406 13.5594 14.2877 14.3046 14.3305 14.3546 14.3775 15.2798 15.3541 15.3912 15.3928 15.4025 15.4092 15.4112 15.4198 15.4231 15.4315 15.4359 15.4400 15.4460 15.4476 15.4484 15.4514 15.4547 15.4597 15.4628 15.4693 15.4764 15.4789 15.4857 15.4932 15.4949 15.5018 15.5075 15.5103 15.5173 15.5192 k =-0.0002-0.5839-0.0004 ( 51370 PWs) bands (ev): -70.1341 -70.1075 -70.0895 -70.0852 -70.0825 -70.0748 -70.0643 -70.0619 -70.0552 -70.0399 -70.0243 -70.0229 -70.0114 -70.0087 -70.0062 -70.0040 -69.9605 -69.9551 -69.9297 -69.9287 -69.9068 -69.8767 -69.8471 -69.8296 -38.8380 -38.8217 -38.8186 -38.8158 -38.8062 -38.8058 -38.7968 -38.7897 -38.7865 -38.7861 -38.7859 -38.7803 -38.7799 -38.7790 -38.7735 -38.7722 -38.7711 -38.7637 -38.7602 -38.7582 -38.7567 -38.7552 -38.7533 -38.7505 -38.7467 -38.7448 -38.7420 -38.7398 -38.7335 -38.7313 -38.7278 -38.7269 -38.7246 -38.7207 -38.7205 -38.7199 -38.7108 -38.7098 -38.7041 -38.7039 -38.7026 -38.7005 -38.6952 -38.6938 -38.6937 -38.6876 -38.6846 -38.6833 -38.6772 -38.6732 -38.6563 -38.6485 -38.6430 -38.6351 -38.6342 -38.6326 -38.6288 -38.6267 -38.6174 -38.6157 -38.6022 -38.6021 -38.5917 -38.5872 -38.5737 -38.5658 -38.5592 -38.5457 -38.5379 -38.5363 -38.5266 -38.5189 -21.5229 -21.5115 -21.4803 -21.4776 -21.4689 -21.4629 -21.4381 -19.4289 -19.4205 -19.4123 -19.4011 -19.3948 -19.3897 -19.3877 -19.3819 -19.3801 -19.3593 -19.3565 -19.3515 -19.3499 -19.3433 -19.3404 -19.3295 -19.3233 -6.8613 -6.8421 -6.7826 -6.7591 -6.7471 -6.7212 -6.7172 -6.6557 -6.6310 -6.6141 -6.5680 -6.5547 -6.5317 -6.4975 -6.4920 -6.4765 -6.4423 -6.3847 -6.3204 -6.2757 -6.1762 -6.1309 -6.1082 -6.0499 -6.0360 -6.0199 -6.0003 -5.9715 -5.9366 -5.9205 -5.9143 -5.9004 -5.8892 -5.8837 -5.8512 -5.8460 -5.8004 -5.7648 -5.7531 -5.7254 -5.7078 -5.7041 -5.6806 -5.6702 -5.6529 -5.6446 -5.6274 -5.6101 -5.5861 -5.5772 -5.5605 -5.5419 -5.5276 -5.5065 -5.4964 -5.4871 -5.4727 -5.4653 -5.4606 -5.4500 -5.4422 -5.4277 -5.4205 -5.4159 -5.3970 -5.3798 -5.3633 -5.3370 -5.3272 -5.3193 -5.3008 -5.2035 -3.6719 -3.5880 -3.5299 -3.5226 -3.5054 -3.4735 -3.4507 -3.4436 -3.4146 -3.3905 -3.3781 -3.3700 -3.3562 -3.3399 -3.3337 -3.3185 -3.2965 -3.2907 -3.2605 -3.2400 -3.2108 -3.1896 -3.1549 -3.1004 -3.0422 -3.0035 -2.9876 -2.9665 -2.9424 -2.9194 -2.9051 -2.8932 -2.8836 -2.8619 -2.8431 -2.8362 -2.8121 -2.8070 -2.7967 -2.7600 -2.7493 -2.7242 -2.7118 -2.7091 -2.6656 -2.6462 -2.6283 -2.6240 -2.6190 -2.6021 -2.5927 -2.5894 -2.5592 -2.5421 -2.5389 -2.5355 -2.5152 -2.5086 -2.4965 -2.4833 -2.4727 -2.4265 -2.4228 -2.3947 -2.3753 -2.3730 -2.3616 -2.3399 -2.3140 -2.2929 -2.2731 -2.2276 5.4745 5.4952 5.5144 5.5188 5.5246 5.5328 5.5368 5.5412 5.5475 5.5530 5.5623 5.5651 5.5784 5.5972 5.5988 5.6024 5.6240 5.6344 5.6465 5.6630 5.6836 5.6900 5.7003 5.7346 5.7636 5.7689 5.7869 5.7946 5.8095 5.8164 5.8270 5.8286 5.8448 5.9059 5.9616 5.9786 6.0034 6.0143 6.0232 6.0323 6.0420 6.0578 6.0615 6.0817 6.0909 6.1097 6.1177 6.1273 6.1374 6.1496 6.1590 6.1642 6.1774 6.1794 6.1879 6.2024 6.2100 6.2185 6.2316 6.2390 6.2459 6.2657 6.2811 6.2910 6.3010 6.3200 6.3281 6.3358 6.3508 6.3651 6.3786 6.4030 6.4099 6.4189 6.4303 6.4384 6.4505 6.4674 6.4704 6.4866 6.4943 6.4981 6.5099 6.5217 6.5295 6.5484 6.5567 6.5606 6.5740 6.5814 6.6033 6.6214 6.6314 6.6379 6.6492 6.6576 6.6751 6.6872 6.6931 6.7062 6.7200 6.7290 6.7416 6.7422 6.7474 6.7652 6.7719 6.7964 6.8117 6.8521 6.8764 6.9159 6.9275 6.9794 6.9879 6.9940 7.0382 7.0556 7.0802 7.0924 7.1106 7.1199 7.2381 7.3232 7.4052 7.4415 7.4546 7.4592 7.5331 7.5809 7.6019 7.6500 7.6703 7.6754 7.7302 7.7511 7.8802 7.9226 7.9521 8.0101 8.0345 8.0785 8.0916 8.1520 8.4876 8.5557 8.6325 8.6948 8.6993 8.7234 8.7490 8.7718 8.7989 8.8162 8.8552 8.8719 8.8860 8.9303 8.9459 8.9840 9.0213 9.0780 9.1118 9.1295 9.1395 9.1503 9.1584 9.1633 9.1859 9.2150 9.2401 9.2464 9.2742 9.2792 9.3025 9.3125 9.3386 9.3736 9.3898 9.4040 9.4081 9.4530 9.4670 9.4775 9.4931 9.5047 9.5146 9.5311 9.5536 9.5600 9.5703 9.5806 9.5951 9.5986 9.6199 9.6265 9.6456 9.6798 9.6948 9.7154 9.7317 9.7380 9.7459 9.7571 9.7611 9.7662 9.7702 9.7876 9.7951 9.8033 9.8077 9.8122 9.8333 9.8512 9.8571 9.8646 9.8747 9.8921 9.8976 9.9069 9.9103 9.9277 9.9429 9.9504 9.9556 9.9774 9.9791 9.9873 10.0074 10.0215 10.0308 10.0319 10.0425 10.0577 10.0672 10.0695 10.0819 10.0841 10.0947 10.1007 10.1062 10.1126 10.1303 10.1437 10.1534 10.1623 10.1654 10.1812 10.1859 10.2037 10.2110 10.2140 10.2227 10.2612 10.2682 10.2746 10.2816 10.2973 10.3178 10.3255 10.3303 10.3388 10.3496 10.3650 10.3814 10.3877 10.3974 10.4074 10.4138 10.4366 10.4428 10.4452 10.4631 10.4709 10.4837 10.4899 10.4952 10.5136 10.5203 10.5271 10.5486 10.5714 10.5830 10.5919 10.6123 10.6342 10.6593 10.6975 10.9330 10.9600 11.0365 11.0472 11.1519 11.1674 11.1752 11.2234 11.2496 11.2811 11.3441 11.4016 11.4802 11.5176 11.5345 11.5499 11.5841 11.7192 12.1547 12.2532 12.3354 12.3589 12.5537 12.5567 12.6132 12.6425 12.6724 12.7282 12.7393 12.7894 12.8912 12.9093 12.9460 12.9516 13.5410 13.5623 13.5794 13.5900 13.6193 13.6780 13.7595 13.7870 13.8163 13.8640 14.0673 14.0845 14.1166 14.1336 15.3374 15.3807 15.3975 15.4030 15.4106 15.4151 15.4193 15.4227 15.4242 15.4257 15.4317 15.4370 15.4396 15.4463 15.4482 15.4535 15.4548 15.4588 15.4639 15.4702 15.4737 15.4807 15.4826 15.4900 15.4926 15.4974 15.4984 15.5085 15.5148 15.5165 k = 0.5045-0.2918-0.0004 ( 51370 PWs) bands (ev): -70.1341 -70.1075 -70.0895 -70.0852 -70.0825 -70.0748 -70.0643 -70.0619 -70.0552 -70.0399 -70.0243 -70.0229 -70.0114 -70.0087 -70.0062 -70.0039 -69.9605 -69.9551 -69.9297 -69.9287 -69.9068 -69.8767 -69.8471 -69.8296 -38.8380 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-2.2454 5.4580 5.4734 5.4898 5.5061 5.5139 5.5225 5.5333 5.5525 5.5583 5.5744 5.5823 5.5869 5.5904 5.5982 5.6020 5.6054 5.6203 5.6402 5.6546 5.6603 5.7037 5.7093 5.7224 5.7423 5.7514 5.7552 5.7934 5.7973 5.8022 5.8049 5.8233 5.8278 5.8416 5.9111 5.9453 5.9568 5.9968 6.0076 6.0114 6.0165 6.0435 6.0624 6.0676 6.0766 6.0856 6.1023 6.1181 6.1248 6.1318 6.1457 6.1527 6.1683 6.1820 6.1865 6.1933 6.2104 6.2130 6.2215 6.2242 6.2381 6.2476 6.2533 6.2750 6.2802 6.2993 6.3210 6.3268 6.3334 6.3473 6.3604 6.3891 6.4001 6.4150 6.4210 6.4362 6.4518 6.4581 6.4724 6.4822 6.4862 6.4955 6.5071 6.5207 6.5261 6.5297 6.5376 6.5476 6.5661 6.5816 6.5929 6.6127 6.6160 6.6337 6.6385 6.6487 6.6695 6.6747 6.6892 6.6936 6.7004 6.7116 6.7244 6.7322 6.7488 6.7534 6.7743 6.8021 6.8105 6.8231 6.8358 6.8591 6.9168 6.9193 6.9685 6.9761 6.9923 7.0096 7.0648 7.0762 7.0807 7.0935 7.1135 7.2164 7.3355 7.4235 7.4267 7.4412 7.4905 7.5461 7.5739 7.5912 7.6594 7.6819 7.6969 7.7385 7.7595 7.8883 7.9099 7.9202 8.0026 8.0300 8.0743 8.1321 8.1559 8.5338 8.5890 8.6278 8.6332 8.6496 8.6820 8.7079 8.7740 8.7968 8.8192 8.8323 8.8627 8.8678 8.9340 8.9569 9.0139 9.0154 9.0903 9.1262 9.1307 9.1398 9.1501 9.1791 9.1888 9.2137 9.2212 9.2313 9.2619 9.2731 9.2873 9.3069 9.3149 9.3456 9.3579 9.3727 9.3830 9.4154 9.4273 9.4359 9.4512 9.4696 9.4947 9.5051 9.5274 9.5333 9.5691 9.5850 9.5911 9.5999 9.6219 9.6259 9.6456 9.6601 9.6695 9.6885 9.7021 9.7076 9.7141 9.7255 9.7378 9.7477 9.7486 9.7740 9.7851 9.7934 9.8025 9.8168 9.8368 9.8459 9.8491 9.8557 9.8676 9.8775 9.8824 9.8886 9.9180 9.9257 9.9336 9.9451 9.9527 9.9677 9.9807 9.9889 10.0140 10.0171 10.0326 10.0332 10.0385 10.0470 10.0566 10.0749 10.0801 10.0871 10.0983 10.1116 10.1235 10.1290 10.1344 10.1457 10.1467 10.1589 10.1644 10.1686 10.1836 10.1966 10.2067 10.2120 10.2215 10.2290 10.2391 10.2516 10.2728 10.2809 10.2972 10.3042 10.3149 10.3373 10.3397 10.3552 10.3627 10.3672 10.3784 10.3945 10.3994 10.4119 10.4248 10.4352 10.4474 10.4565 10.4896 10.4917 10.4971 10.5072 10.5184 10.5284 10.5431 10.5602 10.5723 10.5910 10.5993 10.6267 10.6345 10.6596 10.6876 10.9276 10.9359 11.0428 11.0588 11.0935 11.1139 11.1335 11.1856 11.2230 11.2559 11.4014 11.4326 11.5083 11.5174 11.5538 11.5635 11.5910 11.8279 12.0716 12.2734 12.3585 12.4265 12.5395 12.5467 12.6137 12.6479 12.6639 12.6723 12.7022 12.7412 12.8769 12.8944 12.9167 12.9230 13.5614 13.5902 13.6066 13.6123 13.6547 13.7343 13.7561 13.7843 13.8480 13.8857 14.0069 14.0386 14.1023 14.1269 15.3433 15.3769 15.3879 15.4026 15.4051 15.4136 15.4177 15.4240 15.4276 15.4321 15.4366 15.4397 15.4420 15.4447 15.4483 15.4557 15.4576 15.4627 15.4637 15.4706 15.4759 15.4775 15.4809 15.4888 15.4935 15.4972 15.4987 15.5042 15.5129 15.5239 k =-0.5047-0.2921-0.0000 ( 51370 PWs) bands (ev): -70.1341 -70.1075 -70.0895 -70.0852 -70.0825 -70.0748 -70.0643 -70.0619 -70.0552 -70.0399 -70.0243 -70.0229 -70.0114 -70.0087 -70.0062 -70.0040 -69.9605 -69.9551 -69.9297 -69.9287 -69.9068 -69.8767 -69.8471 -69.8296 -38.8380 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8.0736 8.1073 8.1397 8.5319 8.5679 8.6014 8.6560 8.6931 8.7139 8.7296 8.7675 8.7715 8.8012 8.8431 8.8686 8.9129 8.9445 8.9529 8.9728 9.0335 9.0652 9.1133 9.1299 9.1405 9.1566 9.1650 9.1864 9.2146 9.2149 9.2343 9.2383 9.2470 9.2918 9.3062 9.3114 9.3462 9.3643 9.3784 9.3859 9.4104 9.4307 9.4564 9.4704 9.4874 9.4961 9.5093 9.5296 9.5376 9.5592 9.5842 9.5954 9.6031 9.6189 9.6276 9.6483 9.6540 9.6749 9.6872 9.7051 9.7142 9.7292 9.7349 9.7466 9.7571 9.7615 9.7685 9.7833 9.7916 9.8017 9.8149 9.8224 9.8351 9.8379 9.8604 9.8697 9.8728 9.8932 9.9026 9.9056 9.9303 9.9336 9.9375 9.9545 9.9599 9.9812 9.9883 10.0033 10.0124 10.0251 10.0317 10.0380 10.0460 10.0537 10.0669 10.0719 10.0837 10.0904 10.0945 10.1076 10.1191 10.1289 10.1358 10.1513 10.1599 10.1669 10.1713 10.1842 10.1933 10.2011 10.2108 10.2197 10.2303 10.2470 10.2647 10.2698 10.2886 10.2916 10.3039 10.3203 10.3321 10.3458 10.3580 10.3645 10.3865 10.3893 10.3955 10.4040 10.4116 10.4176 10.4377 10.4546 10.4656 10.4795 10.4850 10.4963 10.5030 10.5163 10.5175 10.5408 10.5470 10.5729 10.5824 10.5941 10.6159 10.6308 10.6480 10.6914 10.9370 10.9504 11.0377 11.0468 11.1297 11.1353 11.1449 11.2048 11.2606 11.2762 11.3520 11.4097 11.4838 11.5235 11.5405 11.5699 11.5994 11.7513 12.1283 12.2319 12.3500 12.3675 12.5603 12.5643 12.6375 12.6558 12.6592 12.7129 12.7253 12.7695 12.8867 12.9028 12.9306 12.9453 13.5483 13.5631 13.5761 13.5931 13.6206 13.7024 13.7608 13.7790 13.8347 13.8617 14.0579 14.0804 14.1040 14.1405 15.3487 15.3689 15.3932 15.4010 15.4080 15.4133 15.4180 15.4229 15.4268 15.4322 15.4355 15.4369 15.4398 15.4442 15.4464 15.4519 15.4553 15.4606 15.4652 15.4698 15.4732 15.4798 15.4842 15.4864 15.4930 15.5007 15.5028 15.5079 15.5115 15.5186 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 51403 PWs) bands (ev): -65.7680 -65.7301 -65.6984 -65.6837 -65.6782 -65.6563 -65.6535 -65.6469 -65.6431 -65.5912 -65.5881 -65.5833 -65.5764 -65.5705 -65.5568 -65.5421 -65.4792 -65.4762 -65.4288 -65.4132 -65.3826 -65.3191 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-2.3184 -2.2898 -2.2172 -2.1842 -2.1510 5.5244 6.1181 6.1249 6.1548 6.1832 6.2143 6.2702 6.2804 6.2895 6.3061 6.3221 6.3428 6.4754 6.4779 6.5171 6.5444 6.5584 6.5657 6.7954 6.8131 6.8343 6.8860 6.8956 6.9002 6.9898 7.0047 7.2758 7.2808 7.3433 7.3511 7.3710 7.4106 7.4256 7.4459 7.4621 7.5005 7.5080 7.5213 7.5284 7.5395 7.5414 7.5525 7.5548 7.5685 7.5740 7.5805 7.5852 7.5910 7.5974 7.6096 7.6132 7.6215 7.6271 7.6350 7.6549 7.6556 7.6586 7.6716 7.6761 7.6794 7.6822 7.6880 7.6909 7.7059 7.7178 7.7241 7.7535 7.7597 7.7706 7.7717 7.7745 7.7882 7.7948 7.7992 7.8253 7.8597 7.8662 7.8766 7.8821 7.9043 8.1572 8.1626 8.1873 8.1955 8.2008 8.2060 8.2241 8.2273 8.2357 8.2655 8.2775 8.2851 8.2976 8.3136 8.3253 8.3452 8.3539 8.3757 8.3993 8.4162 8.4221 8.4411 8.4554 8.4647 8.4822 8.4937 8.5027 8.5073 8.5271 8.5335 8.5468 8.5508 8.5625 8.5907 8.6053 8.6103 8.6241 8.6424 8.6451 8.6623 8.6767 8.7196 8.7290 8.7405 8.7599 8.7743 8.9304 8.9868 8.9929 9.0207 9.0275 9.0356 9.0719 9.0811 9.0891 9.0958 9.1106 9.1291 9.1637 9.1843 9.2034 9.2150 9.2375 9.2487 9.3544 9.4211 9.4269 9.4586 9.5815 9.5879 9.5919 9.6001 9.6246 9.6295 9.6378 9.6402 9.6433 9.6702 9.6895 9.6997 9.7147 9.7376 9.7554 9.7638 9.7941 9.8010 9.8116 9.8190 9.8446 9.8483 9.8717 9.8871 9.9003 9.9055 9.9212 9.9397 9.9509 9.9527 9.9558 9.9729 9.9747 9.9889 9.9932 9.9954 10.0145 10.0346 10.0595 10.0691 10.0760 10.1385 10.1433 10.1677 10.1763 10.1980 10.2017 10.2076 10.2092 10.2209 10.2303 10.2468 10.2571 10.2890 10.3410 10.3727 10.4002 10.4097 10.4177 10.4632 10.4682 10.4900 10.5111 10.5193 10.5700 10.6172 10.6399 10.6768 14.3812 14.4393 14.4486 14.4761 14.4811 14.4964 14.8013 14.8153 14.8403 14.8474 14.8588 14.8717 14.8833 14.8941 14.9005 14.9072 14.9139 14.9379 14.9862 14.9963 15.0132 15.0180 15.0282 15.0411 15.0736 15.0831 15.1030 15.1069 15.1388 15.1570 15.1609 15.1722 15.1831 15.1868 15.1974 15.2058 15.2200 15.2232 15.2344 15.2442 15.2523 15.2653 15.2757 15.2799 15.2950 15.3022 15.3068 15.3150 15.3247 15.3277 15.3330 15.3417 15.3500 15.3566 15.3607 15.3650 15.3704 15.3795 15.3903 15.3931 15.4004 15.4099 15.4171 15.4200 15.4281 15.4312 15.4434 15.4495 15.4543 15.4591 15.4649 15.4656 15.4708 15.4752 15.4812 15.4870 15.4948 15.4981 15.5010 15.5081 15.5096 15.5114 15.5258 15.5259 15.5293 15.5356 15.5374 15.5395 15.5447 15.5508 15.5570 15.5600 15.5700 15.5735 15.5795 15.5908 15.5920 15.5951 15.6011 15.6029 15.6060 15.6077 15.6153 15.6161 15.6213 15.6265 15.6288 15.6289 15.6349 15.6355 15.6395 15.6442 15.6505 15.6527 15.6592 15.6653 15.6671 15.6724 15.6785 15.6801 15.6816 15.6860 15.6924 15.6943 15.6954 15.6984 15.7013 15.7030 15.7065 15.7122 15.7148 15.7168 15.7202 15.7219 15.7259 15.7276 15.7327 15.7353 15.7369 15.7385 15.7404 15.7443 15.7484 15.7497 15.7522 15.7564 15.7591 15.7641 15.7659 15.7694 k =-0.0002-0.5839-0.0004 ( 51370 PWs) bands (ev): -65.7680 -65.7300 -65.6984 -65.6836 -65.6782 -65.6563 -65.6535 -65.6469 -65.6430 -65.5912 -65.5880 -65.5832 -65.5764 -65.5705 -65.5568 -65.5421 -65.4792 -65.4761 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-2.3879 -2.3697 -2.3651 -2.3555 -2.3330 -2.3101 -2.2878 -2.2673 -2.2220 5.7869 5.8405 6.1449 6.1525 6.1946 6.2066 6.2447 6.2639 6.2906 6.3214 6.3405 6.3650 6.5209 6.5801 6.5908 6.6043 6.6374 6.6620 6.7803 6.8113 6.8880 6.9479 7.1220 7.1361 7.1860 7.1980 7.2668 7.2981 7.3007 7.3236 7.3797 7.3922 7.4325 7.4407 7.4612 7.4634 7.4733 7.4826 7.4933 7.5084 7.5149 7.5298 7.5362 7.5497 7.5588 7.5686 7.5836 7.5950 7.6024 7.6046 7.6195 7.6256 7.6264 7.6389 7.6506 7.6566 7.6653 7.6734 7.6810 7.6877 7.6921 7.7054 7.7119 7.7210 7.7320 7.7387 7.7463 7.7509 7.7618 7.7702 7.7810 7.7834 7.7902 7.7977 7.8023 7.8185 7.8228 7.8348 7.8696 7.8972 7.9146 7.9309 7.9550 7.9733 7.9756 7.9968 8.0361 8.0420 8.0565 8.0671 8.1145 8.1584 8.1821 8.1954 8.2708 8.2852 8.2984 8.3146 8.3366 8.3585 8.3633 8.4102 8.4377 8.4567 8.4805 8.4904 8.5234 8.5439 8.5615 8.5856 8.5910 8.6126 8.6388 8.6684 8.6833 8.6963 8.7039 8.7262 8.7897 8.8596 8.8862 8.9115 8.9312 8.9362 8.9529 8.9659 9.0083 9.0361 9.0545 9.0699 9.0803 9.1122 9.1496 9.1624 9.1860 9.2039 9.2105 9.2245 9.2400 9.2768 9.2967 9.3373 9.3558 9.3783 9.3913 9.4138 9.4228 9.4326 9.4792 9.4845 9.5051 9.5221 9.5420 9.5764 9.5842 9.6164 9.6349 9.6518 9.6961 9.7048 9.7273 9.7397 9.7610 9.7814 9.7920 9.7962 9.8006 9.8105 9.8207 9.8302 9.8333 9.8454 9.8493 9.8629 9.8740 9.8926 9.8980 9.9113 9.9311 9.9340 9.9498 9.9509 9.9665 9.9796 9.9840 9.9933 10.0019 10.0196 10.0243 10.0344 10.0406 10.0616 10.0914 10.1098 10.1252 10.1882 10.2180 10.2531 10.2674 10.2846 10.3046 10.3168 10.3255 10.3434 10.3818 10.3952 10.4171 10.4565 10.4614 10.4747 10.4822 10.4904 10.5265 10.5292 10.5502 10.5799 14.5275 14.5659 14.5937 14.5996 14.6965 14.7047 14.7160 14.7249 14.7349 14.7401 14.7569 14.8177 14.8871 14.8947 14.9445 14.9512 14.9720 14.9967 15.0045 15.0347 15.0442 15.0501 15.0545 15.0643 15.0777 15.0857 15.1080 15.1105 15.1308 15.1316 15.1648 15.1671 15.1740 15.1819 15.1931 15.2029 15.2074 15.2183 15.2277 15.2409 15.2528 15.2537 15.2705 15.2770 15.2882 15.3008 15.3053 15.3144 15.3166 15.3208 15.3297 15.3381 15.3427 15.3492 15.3578 15.3601 15.3638 15.3739 15.3787 15.3850 15.3897 15.4003 15.4018 15.4092 15.4155 15.4198 15.4258 15.4289 15.4381 15.4427 15.4507 15.4532 15.4599 15.4645 15.4660 15.4717 15.4804 15.4835 15.4890 15.4977 15.4996 15.5091 15.5139 15.5234 15.5275 15.5373 15.5448 15.5489 15.5536 15.5570 15.5596 15.5628 15.5661 15.5738 15.5805 15.5832 15.5863 15.5893 15.5926 15.6012 15.6041 15.6080 15.6114 15.6160 15.6189 15.6216 15.6260 15.6310 15.6358 15.6391 15.6419 15.6452 15.6464 15.6494 15.6518 15.6571 15.6641 15.6689 15.6709 15.6724 15.6779 15.6790 15.6812 15.6833 15.6866 15.6899 15.6940 15.6958 15.6988 15.7006 15.7041 15.7072 15.7093 15.7134 15.7148 15.7195 15.7245 15.7262 15.7282 15.7311 15.7345 15.7381 15.7398 15.7455 15.7464 15.7480 15.7520 15.7557 15.7593 15.7621 k = 0.5045-0.2918-0.0004 ( 51370 PWs) bands (ev): -65.7680 -65.7300 -65.6983 -65.6836 -65.6782 -65.6563 -65.6535 -65.6469 -65.6430 -65.5912 -65.5881 -65.5832 -65.5764 -65.5705 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-6.7322 -6.7229 -6.6833 -6.6676 -6.6438 -6.6024 -6.5860 -6.5670 -6.5508 -6.5323 -6.5089 -6.4404 -6.3984 -6.3390 -6.3226 -6.1926 -6.1577 -6.1397 -6.1077 -6.0684 -6.0506 -6.0383 -5.9995 -5.9942 -5.9821 -5.9505 -5.9338 -5.9172 -5.9005 -5.8668 -5.8439 -5.8372 -5.8222 -5.7888 -5.7770 -5.7632 -5.7283 -5.7018 -5.6950 -5.6710 -5.6569 -5.6499 -5.6274 -5.6146 -5.5708 -5.5513 -5.5343 -5.5225 -5.5100 -5.5053 -5.4826 -5.4761 -5.4710 -5.4490 -5.4324 -5.4238 -5.4145 -5.4118 -5.3855 -5.3818 -5.3611 -5.3525 -5.3468 -5.3211 -5.2977 -5.2749 -5.2023 -3.6508 -3.5479 -3.5309 -3.5044 -3.5026 -3.4912 -3.4418 -3.4334 -3.4118 -3.3901 -3.3744 -3.3608 -3.3431 -3.3368 -3.3160 -3.2982 -3.2861 -3.2619 -3.2454 -3.2430 -3.2092 -3.1793 -3.1208 -3.0585 -3.0186 -2.9847 -2.9617 -2.9520 -2.9324 -2.9134 -2.8817 -2.8782 -2.8573 -2.8383 -2.8215 -2.8157 -2.8053 -2.7897 -2.7761 -2.7515 -2.7357 -2.7020 -2.6806 -2.6615 -2.6539 -2.6431 -2.6342 -2.6191 -2.6181 -2.5899 -2.5764 -2.5646 -2.5537 -2.5476 -2.5326 -2.5217 -2.4996 -2.4944 -2.4816 -2.4605 -2.4472 -2.4352 -2.4085 -2.4036 -2.3675 -2.3619 -2.3435 -2.3400 -2.3094 -2.2850 -2.2777 -2.2388 5.7834 5.8466 6.1736 6.1895 6.1939 6.2085 6.2225 6.2399 6.2493 6.2934 6.3399 6.3568 6.5692 6.5839 6.5986 6.6109 6.6717 6.7110 6.7684 6.8007 6.8651 6.9618 7.0752 7.1051 7.1778 7.1937 7.2359 7.3024 7.3288 7.3445 7.3939 7.4158 7.4368 7.4476 7.4559 7.4639 7.4715 7.4770 7.4831 7.5102 7.5159 7.5213 7.5418 7.5475 7.5657 7.5742 7.5854 7.5923 7.5973 7.6031 7.6111 7.6264 7.6430 7.6476 7.6511 7.6526 7.6623 7.6661 7.6745 7.6807 7.6837 7.6971 7.7036 7.7159 7.7255 7.7290 7.7376 7.7386 7.7550 7.7600 7.7764 7.7779 7.7842 7.7965 7.8039 7.8168 7.8203 7.8241 7.8614 7.8867 7.9019 7.9087 7.9238 7.9444 7.9582 8.0001 8.0245 8.0563 8.0812 8.1061 8.1519 8.1816 8.2115 8.2335 8.2805 8.2855 8.2976 8.3204 8.3544 8.3650 8.3762 8.3943 8.4225 8.4440 8.4761 8.4971 8.5189 8.5531 8.5826 8.5857 8.6157 8.6246 8.6545 8.6848 8.6887 8.6944 8.7176 8.7461 8.8143 8.8652 8.8783 8.8907 8.9194 8.9236 8.9578 8.9701 8.9844 9.0106 9.0402 9.0711 9.0750 9.1013 9.1144 9.1305 9.1459 9.1816 9.2139 9.2342 9.2583 9.2649 9.2769 9.3197 9.3412 9.3632 9.3946 9.4051 9.4258 9.4429 9.4497 9.4715 9.5054 9.5153 9.5676 9.5980 9.6136 9.6277 9.6366 9.6492 9.6878 9.7193 9.7310 9.7350 9.7502 9.7569 9.7764 9.7826 9.7914 9.8047 9.8154 9.8220 9.8317 9.8530 9.8660 9.8792 9.8863 9.9085 9.9106 9.9134 9.9263 9.9350 9.9620 9.9655 9.9740 9.9866 10.0038 10.0135 10.0334 10.0362 10.0474 10.0636 10.0655 10.0962 10.1146 10.1260 10.1450 10.1712 10.2082 10.2592 10.2734 10.2831 10.2948 10.2980 10.3151 10.3468 10.3636 10.3875 10.4042 10.4439 10.4502 10.4625 10.4756 10.4851 10.5217 10.5266 10.5550 10.5680 14.5397 14.5661 14.6153 14.6235 14.6716 14.6859 14.6953 14.7098 14.7315 14.7535 14.7862 14.7941 14.8551 14.8867 14.9039 14.9594 14.9815 14.9911 15.0066 15.0171 15.0390 15.0431 15.0513 15.0674 15.0822 15.0917 15.1095 15.1328 15.1408 15.1446 15.1637 15.1720 15.1852 15.1881 15.2018 15.2064 15.2175 15.2274 15.2329 15.2414 15.2544 15.2612 15.2700 15.2731 15.2813 15.2852 15.2920 15.3059 15.3103 15.3180 15.3280 15.3369 15.3385 15.3453 15.3506 15.3581 15.3625 15.3733 15.3765 15.3813 15.3875 15.3932 15.3969 15.4050 15.4095 15.4174 15.4242 15.4275 15.4388 15.4490 15.4528 15.4531 15.4654 15.4686 15.4720 15.4766 15.4820 15.4895 15.4926 15.4950 15.5060 15.5227 15.5243 15.5302 15.5367 15.5403 15.5443 15.5524 15.5542 15.5576 15.5617 15.5696 15.5721 15.5751 15.5776 15.5817 15.5844 15.5886 15.5929 15.5956 15.6010 15.6082 15.6143 15.6199 15.6242 15.6278 15.6321 15.6348 15.6389 15.6395 15.6404 15.6439 15.6485 15.6509 15.6553 15.6582 15.6604 15.6626 15.6688 15.6700 15.6758 15.6792 15.6818 15.6828 15.6851 15.6877 15.6931 15.6973 15.7021 15.7024 15.7059 15.7092 15.7107 15.7152 15.7187 15.7227 15.7243 15.7263 15.7293 15.7336 15.7343 15.7376 15.7412 15.7433 15.7465 15.7477 15.7558 15.7563 15.7595 15.7666 k =-0.5047-0.2921-0.0000 ( 51370 PWs) bands (ev): -65.7680 -65.7300 -65.6983 -65.6836 -65.6782 -65.6563 -65.6535 -65.6469 -65.6430 -65.5912 -65.5880 -65.5832 -65.5764 -65.5705 -65.5567 -65.5421 -65.4792 -65.4761 -65.4288 -65.4132 -65.3826 -65.3191 -65.2732 -65.2680 -34.6170 -34.5923 -34.5878 -34.5730 -34.5711 -34.5612 -34.5565 -34.5508 -34.5301 -34.5225 -34.5217 -34.5177 -34.5142 -34.5091 -34.5032 -34.4877 -34.4855 -34.4803 -34.4744 -34.4591 -34.4560 -34.4505 -34.4484 -34.4430 -34.4371 -34.4260 -34.4203 -34.4181 -34.4175 -34.4110 -34.4073 -34.4067 -34.4065 -34.4050 -34.4025 -34.3852 -34.3794 -34.3686 -34.3671 -34.3623 -34.3565 -34.3541 -34.3487 -34.3445 -34.3282 -34.3087 -34.3025 -34.3007 -34.2989 -34.2956 -34.2949 -34.2859 -34.2657 -34.2529 -34.2448 -34.2362 -34.2215 -34.2126 -34.1975 -34.1879 -34.1783 -34.1725 -34.1641 -34.1535 -34.1478 -34.1268 -34.1214 -34.1074 -34.1016 -34.0834 -34.0282 -34.0196 -21.5173 -21.5058 -21.4741 -21.4716 -21.4633 -21.4568 -21.4319 -19.4175 -19.4050 -19.3994 -19.3906 -19.3775 -19.3747 -19.3731 -19.3699 -19.3627 -19.3488 -19.3450 -19.3354 -19.3326 -19.3285 -19.3254 -19.3139 -19.3101 -6.8680 -6.8412 -6.8038 -6.7717 -6.7665 -6.7288 -6.7224 -6.7016 -6.6633 -6.6456 -6.5959 -6.5707 -6.5617 -6.5437 -6.5238 -6.5126 -6.4376 -6.4174 -6.3489 -6.3361 -6.1939 -6.1593 -6.1327 -6.0855 -6.0594 -6.0368 -6.0326 -6.0176 -5.9954 -5.9918 -5.9596 -5.9516 -5.9048 -5.8988 -5.8664 -5.8455 -5.8249 -5.8089 -5.7896 -5.7760 -5.7594 -5.7460 -5.7218 -5.6873 -5.6692 -5.6396 -5.6323 -5.6224 -5.6079 -5.6005 -5.5507 -5.5453 -5.5431 -5.5126 -5.5004 -5.4886 -5.4799 -5.4575 -5.4457 -5.4424 -5.4253 -5.4172 -5.4033 -5.3938 -5.3891 -5.3667 -5.3502 -5.3326 -5.3134 -5.2887 -5.2768 -5.2009 -3.6494 -3.5569 -3.5320 -3.5014 -3.4928 -3.4602 -3.4523 -3.4271 -3.4076 -3.3930 -3.3682 -3.3580 -3.3500 -3.3436 -3.3146 -3.3079 -3.2955 -3.2735 -3.2424 -3.2344 -3.2239 -3.1719 -3.1060 -3.0321 -3.0224 -3.0089 -2.9966 -2.9531 -2.9168 -2.9127 -2.8930 -2.8695 -2.8550 -2.8403 -2.8346 -2.8025 -2.7962 -2.7905 -2.7764 -2.7411 -2.7305 -2.6931 -2.6831 -2.6704 -2.6546 -2.6370 -2.6236 -2.6200 -2.6060 -2.5900 -2.5800 -2.5785 -2.5677 -2.5497 -2.5283 -2.5172 -2.5161 -2.5015 -2.4733 -2.4496 -2.4374 -2.4342 -2.4246 -2.3927 -2.3796 -2.3689 -2.3491 -2.3303 -2.3106 -2.2948 -2.2832 -2.2241 5.7833 5.8427 6.1607 6.1766 6.1945 6.2090 6.2340 6.2360 6.2738 6.3109 6.3298 6.3789 6.5541 6.5673 6.5912 6.6110 6.6541 6.6773 6.7869 6.7957 6.8922 6.9545 7.0959 7.1139 7.1828 7.2048 7.2447 7.3038 7.3139 7.3239 7.4012 7.4130 7.4177 7.4439 7.4540 7.4651 7.4723 7.4877 7.5008 7.5135 7.5256 7.5291 7.5448 7.5513 7.5609 7.5679 7.5749 7.5887 7.6002 7.6034 7.6142 7.6232 7.6292 7.6387 7.6431 7.6562 7.6584 7.6702 7.6792 7.6868 7.6911 7.6997 7.7111 7.7216 7.7270 7.7337 7.7409 7.7433 7.7557 7.7651 7.7707 7.7792 7.7861 7.7966 7.8068 7.8142 7.8176 7.8361 7.8502 7.8971 7.9122 7.9155 7.9533 7.9575 7.9918 8.0039 8.0141 8.0463 8.0707 8.0897 8.1357 8.1689 8.1912 8.2211 8.2797 8.2878 8.3010 8.3107 8.3501 8.3647 8.3756 8.3907 8.4278 8.4547 8.4707 8.5010 8.5068 8.5483 8.5518 8.5715 8.6082 8.6316 8.6489 8.6613 8.6853 8.6874 8.7191 8.7406 8.8061 8.8706 8.8972 8.9011 8.9080 8.9439 8.9508 8.9635 8.9898 9.0190 9.0540 9.0712 9.0803 9.0934 9.1416 9.1488 9.1661 9.1849 9.1998 9.2157 9.2228 9.2713 9.2821 9.3327 9.3463 9.3643 9.4005 9.4181 9.4301 9.4370 9.4646 9.4764 9.5066 9.5099 9.5727 9.5922 9.6106 9.6237 9.6373 9.6655 9.6818 9.7178 9.7289 9.7431 9.7572 9.7717 9.7793 9.7874 9.8051 9.8176 9.8229 9.8284 9.8399 9.8457 9.8515 9.8641 9.8817 9.9038 9.9065 9.9201 9.9310 9.9425 9.9537 9.9574 9.9620 9.9657 9.9944 9.9964 10.0129 10.0191 10.0435 10.0482 10.0618 10.0836 10.0977 10.1190 10.1435 10.1864 10.2133 10.2660 10.2773 10.2800 10.2928 10.3085 10.3150 10.3257 10.3741 10.3908 10.4077 10.4455 10.4559 10.4677 10.4850 10.5003 10.5255 10.5296 10.5432 10.5733 14.5347 14.5693 14.5927 14.6057 14.6941 14.7000 14.7106 14.7195 14.7249 14.7456 14.7609 14.8124 14.8659 14.8994 14.9154 14.9716 14.9781 15.0035 15.0109 15.0189 15.0344 15.0475 15.0533 15.0678 15.0793 15.0826 15.0997 15.1176 15.1256 15.1452 15.1647 15.1656 15.1676 15.1830 15.1929 15.1987 15.2179 15.2192 15.2372 15.2402 15.2516 15.2562 15.2778 15.2827 15.2873 15.2962 15.2974 15.3048 15.3127 15.3160 15.3297 15.3402 15.3414 15.3462 15.3511 15.3589 15.3708 15.3734 15.3781 15.3819 15.3855 15.3929 15.3962 15.4007 15.4158 15.4190 15.4285 15.4332 15.4383 15.4453 15.4518 15.4545 15.4670 15.4688 15.4752 15.4789 15.4880 15.4887 15.4916 15.5003 15.5044 15.5128 15.5205 15.5267 15.5333 15.5409 15.5432 15.5461 15.5465 15.5558 15.5607 15.5635 15.5719 15.5781 15.5809 15.5838 15.5879 15.5903 15.5913 15.5970 15.6015 15.6057 15.6128 15.6143 15.6208 15.6242 15.6284 15.6311 15.6349 15.6380 15.6432 15.6488 15.6520 15.6546 15.6572 15.6598 15.6611 15.6633 15.6658 15.6727 15.6732 15.6760 15.6842 15.6856 15.6860 15.6917 15.6965 15.6987 15.7027 15.7054 15.7086 15.7090 15.7125 15.7142 15.7174 15.7211 15.7248 15.7286 15.7293 15.7326 15.7368 15.7394 15.7406 15.7434 15.7455 15.7494 15.7524 15.7572 15.7585 15.7613 the Fermi energy is 11.7894 ev ! total energy = -16358.32732159 Ry estimated scf accuracy < 3.6E-10 Ry smearing contrib. (-TS) = -0.00000007 Ry internal energy E=F+TS = -16358.32732151 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -3677.42181262 Ry hartree contribution = 2491.70558463 Ry xc contribution = -1531.57907621 Ry ewald contribution = -6267.80566386 Ry Hubbard energy = 3.32619492 Ry one-center paw contrib. = -7376.55254837 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell convergence has been achieved in 17 iterations negative rho (up, down): 2.310E-01 2.503E-01 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00023418 -0.00012218 0.00012731 atom 2 type 1 force = 0.00007103 0.00018404 0.00013676 atom 3 type 1 force = 0.00018475 0.00017494 0.00003713 atom 4 type 1 force = 0.00026063 0.00050231 0.00050474 atom 5 type 2 force = 0.00001752 -0.00003378 0.00000224 atom 6 type 2 force = -0.00032637 0.00031714 0.00002799 atom 7 type 2 force = -0.00016305 -0.00008111 -0.00018607 atom 8 type 2 force = 0.00005037 0.00006043 0.00006003 atom 9 type 2 force = -0.00041777 0.00034393 0.00055008 atom 10 type 2 force = -0.00039324 0.00010384 -0.00007408 atom 11 type 2 force = -0.00047355 -0.00004341 -0.00026888 atom 12 type 2 force = -0.00023095 -0.00006055 -0.00028860 atom 13 type 2 force = -0.00055897 -0.00008095 -0.00070288 atom 14 type 2 force = 0.00004669 0.00057918 -0.00006570 atom 15 type 2 force = 0.00025947 -0.00019058 -0.00033005 atom 16 type 2 force = 0.00007981 -0.00014177 -0.00011963 atom 17 type 4 force = 0.00003514 0.00014543 0.00001473 atom 18 type 4 force = 0.00021557 0.00000719 0.00036085 atom 19 type 3 force = -0.00002479 0.00050263 -0.00040924 atom 20 type 3 force = -0.00032679 0.00006284 0.00006282 atom 21 type 1 force = -0.00025573 -0.00019946 0.00006062 atom 22 type 1 force = 0.00041208 -0.00064387 -0.00000535 atom 23 type 1 force = 0.00016393 -0.00032788 -0.00017629 atom 24 type 1 force = 0.00041319 -0.00045412 0.00013326 atom 25 type 2 force = -0.00009628 -0.00008944 -0.00017947 atom 26 type 2 force = 0.00001648 0.00044375 0.00008578 atom 27 type 2 force = -0.00005268 -0.00030314 -0.00001542 atom 28 type 2 force = 0.00009531 -0.00022861 0.00009021 atom 29 type 2 force = 0.00026132 0.00027325 -0.00036461 atom 30 type 2 force = 0.00065729 0.00013992 -0.00016476 atom 31 type 2 force = 0.00037391 0.00005504 0.00035297 atom 32 type 2 force = 0.00006592 0.00004714 0.00025236 atom 33 type 2 force = 0.00026298 -0.00022720 -0.00020666 atom 34 type 2 force = -0.00016183 -0.00009941 -0.00020352 atom 35 type 2 force = 0.00002859 -0.00044871 0.00033769 atom 36 type 2 force = -0.00015534 0.00044224 -0.00002592 atom 37 type 4 force = -0.00002833 -0.00034225 -0.00015982 atom 38 type 3 force = -0.00008911 0.00004948 -0.00004404 atom 39 type 3 force = 0.00033199 0.00000590 -0.00034794 atom 40 type 3 force = 0.00022305 0.00012920 -0.00043675 atom 41 type 1 force = -0.00059388 0.00010221 -0.00050456 atom 42 type 1 force = -0.00012430 0.00018745 -0.00008656 atom 43 type 1 force = -0.00096331 0.00004690 -0.00016365 atom 44 type 1 force = -0.00011834 -0.00013298 -0.00041792 atom 45 type 3 force = -0.00056100 -0.00002206 -0.00036992 atom 46 type 4 force = -0.00004420 0.00012486 -0.00012530 atom 47 type 3 force = 0.00029854 0.00005775 0.00000234 atom 48 type 3 force = 0.00012566 -0.00011621 -0.00021285 atom 49 type 2 force = -0.00046527 -0.00029095 0.00028675 atom 50 type 2 force = -0.00044877 0.00017133 0.00051777 atom 51 type 2 force = 0.00038325 -0.00004490 -0.00007852 atom 52 type 2 force = -0.00034985 0.00012237 -0.00018424 atom 53 type 2 force = -0.00023110 -0.00000727 0.00021295 atom 54 type 2 force = 0.00018407 -0.00038214 -0.00017879 atom 55 type 2 force = 0.00016896 -0.00084407 0.00030884 atom 56 type 2 force = 0.00032297 0.00011074 -0.00034413 atom 57 type 2 force = 0.00010945 0.00001203 0.00021521 atom 58 type 2 force = 0.00023487 0.00019765 0.00004120 atom 59 type 2 force = -0.00006503 -0.00011310 0.00003158 atom 60 type 2 force = 0.00002701 0.00000013 -0.00017735 atom 61 type 1 force = 0.00022637 -0.00000855 -0.00010024 atom 62 type 1 force = 0.00014687 0.00048359 -0.00000563 atom 63 type 1 force = 0.00018141 -0.00008862 -0.00011690 atom 64 type 1 force = 0.00011962 0.00015231 -0.00037020 atom 65 type 2 force = -0.00029685 -0.00009943 0.00016108 atom 66 type 2 force = 0.00006631 -0.00003455 0.00023923 atom 67 type 2 force = -0.00032627 0.00020602 -0.00003325 atom 68 type 2 force = 0.00025695 0.00022290 0.00001186 atom 69 type 2 force = 0.00030409 -0.00011801 -0.00004228 atom 70 type 2 force = -0.00027121 0.00012825 -0.00000867 atom 71 type 2 force = -0.00005778 -0.00019123 0.00006772 atom 72 type 2 force = -0.00033990 -0.00000541 0.00017804 atom 73 type 2 force = -0.00012638 0.00034784 0.00004394 atom 74 type 2 force = 0.00065893 -0.00014650 -0.00050700 atom 75 type 2 force = -0.00008054 -0.00026316 0.00001717 atom 76 type 2 force = -0.00021151 -0.00016819 0.00007198 atom 77 type 3 force = -0.00014482 0.00005161 0.00011228 atom 78 type 3 force = -0.00012719 -0.00003220 -0.00015659 atom 79 type 4 force = -0.00015055 -0.00013869 0.00001933 atom 80 type 3 force = -0.00017432 0.00017148 -0.00005680 atom 81 type 1 force = 0.00023180 0.00010987 0.00009795 atom 82 type 1 force = 0.00007954 -0.00011085 -0.00024747 atom 83 type 1 force = 0.00019721 -0.00013753 0.00040945 atom 84 type 1 force = 0.00048923 -0.00058733 0.00028821 atom 85 type 3 force = -0.00035144 0.00007452 0.00041092 atom 86 type 3 force = 0.00043788 -0.00042742 -0.00014781 atom 87 type 4 force = 0.00007884 -0.00000874 0.00023592 atom 88 type 3 force = -0.00002176 0.00015884 0.00007944 atom 89 type 2 force = -0.00020012 0.00023421 0.00026508 atom 90 type 2 force = -0.00059625 -0.00005329 0.00027027 atom 91 type 2 force = -0.00010401 -0.00024095 -0.00007023 atom 92 type 2 force = 0.00034809 -0.00021445 -0.00002111 atom 93 type 2 force = 0.00012433 -0.00041637 0.00015420 atom 94 type 2 force = -0.00040146 0.00010252 -0.00029207 atom 95 type 2 force = 0.00018645 0.00020790 0.00014927 atom 96 type 2 force = 0.00017466 0.00003115 0.00014085 atom 97 type 2 force = 0.00031876 0.00055742 0.00058868 atom 98 type 2 force = -0.00012716 0.00036264 -0.00019088 atom 99 type 2 force = 0.00025213 0.00012704 0.00025306 atom 100 type 2 force = 0.00009137 0.00054786 -0.00016501 atom 101 type 1 force = -0.00011631 0.00064406 0.00039668 atom 102 type 1 force = -0.00074609 0.00021677 0.00009011 atom 103 type 1 force = -0.00024385 -0.00000563 -0.00042356 atom 104 type 1 force = -0.00021848 -0.00002098 0.00024398 atom 105 type 3 force = -0.00015087 -0.00000597 -0.00009310 atom 106 type 3 force = 0.00041634 -0.00019282 0.00026739 atom 107 type 4 force = -0.00002640 -0.00018507 0.00010838 atom 108 type 3 force = 0.00022336 -0.00027035 0.00039044 atom 109 type 2 force = -0.00036812 -0.00010531 0.00005146 atom 110 type 2 force = -0.00019356 -0.00021597 0.00010639 atom 111 type 2 force = 0.00050612 -0.00014715 -0.00015703 atom 112 type 2 force = 0.00057569 -0.00008367 0.00014153 atom 113 type 2 force = 0.00009886 -0.00031263 0.00011206 atom 114 type 2 force = 0.00026819 -0.00022442 0.00016763 atom 115 type 2 force = 0.00004521 0.00025888 -0.00014173 atom 116 type 2 force = -0.00006202 -0.00003778 -0.00014201 atom 117 type 2 force = -0.00042281 0.00014751 0.00011538 atom 118 type 2 force = 0.00030037 0.00017010 0.00000829 atom 119 type 2 force = 0.00043497 -0.00028397 -0.00014844 atom 120 type 2 force = 0.00039029 0.00023676 -0.00002235 Total force = 0.005049 Total SCF correction = 0.000043 Computing stress (Cartesian axis) and pressure negative rho (up, down): 2.310E-01 2.503E-01 total stress (Ry/bohr**3) (kbar) P= 0.14 0.00000065 0.00000006 -0.00000016 0.09 0.01 -0.02 0.00000006 0.00000046 0.00000006 0.01 0.07 0.01 -0.00000016 0.00000006 0.00000182 -0.02 0.01 0.27 Energy error = 4.7E-05 Ry Gradient error = 9.6E-04 Ry/Bohr Cell gradient error = 2.7E-01 kbar number of scf cycles = 45 number of bfgs steps = 44 enthalpy old = -16358.3272749242 Ry enthalpy new = -16358.3273215853 Ry CASE: enthalpy _new < enthalpy _old new trust radius = 0.0169225027 bohr new conv_thr = 0.0000000005 Ry new unit-cell volume = 9845.32254 a.u.^3 ( 1458.92628 Ang^3 ) density = 6.19769 g/cm^3 CELL_PARAMETERS (angstrom) 11.194251428 -0.003983902 0.005117575 -5.600576505 9.673897475 -0.009728473 0.006039787 -0.009781597 13.474933240 ATOMIC_POSITIONS (crystal) Mn -0.0002607490 -0.0002689137 0.0002377543 Mn -0.0000693259 0.5000510936 -0.0004217490 Mn 0.4998948051 -0.0002229932 0.0004700117 Mn 0.5003392111 0.4998393144 0.0000213755 O 0.3295564353 0.8836438079 0.0831940486 O 0.1091563332 0.4447602797 0.0822265478 O 0.6052480724 0.4337369993 0.0831509204 O 0.8337072243 0.8974804503 0.0819674793 O 0.1073015928 0.9396100010 0.0860789080 O 0.3232723379 0.3896009961 0.0758282282 O 0.5529097132 0.6663020014 0.0846096492 O 0.0551950658 0.6623046691 0.0860114794 O 0.8322651403 0.3836118352 0.0783243600 O 0.0507870131 0.1650944444 0.0845328963 O 0.5560083751 0.1637238761 0.0861593733 O 0.6069395900 0.9478478363 0.0883914889 Sr 0.8294555006 0.6674785437 0.0834790446 Sr 0.3347522790 0.1702423636 0.0841793901 La 0.8297158742 0.1613455880 0.0821349824 La 0.3350299401 0.6641031206 0.0834234507 Mn 0.6662209001 0.3326409781 0.1662980691 Mn 0.6667371818 0.8325551536 0.1668435236 Mn 0.1659699037 0.8327236098 0.1671604280 Mn 0.1677425614 0.3341244930 0.1662179492 O 0.0052339997 0.2835408864 0.2524037461 O 0.7848716651 1.0066861171 0.2462277811 O 0.5090015422 0.2735550120 0.2600844512 O 0.7313498077 0.7312762831 0.2482901092 O 0.2198637474 0.7210300525 0.2517162817 O 0.0072886566 0.7816801863 0.2563248274 O 0.4959995287 0.7811787450 0.2495266174 O 0.7813641883 0.4961475338 0.2513991065 O 0.2204898352 0.2226559892 0.2517191527 O 0.2768775746 0.5033832813 0.2461462392 O 0.2817793380 0.9989249813 0.2550870702 O 0.7278368992 0.2199504571 0.2442101949 Sr 0.5041487620 0.5016849012 0.2485564253 La 0.5022445036 0.0031141394 0.2487716963 La -0.0034400553 -0.0050212625 0.2481387103 La 0.0009658873 0.5012952489 0.2492229600 Mn 0.3337398495 0.1668341598 0.3338237571 Mn 0.8330497413 0.1669003355 0.3328127168 Mn 0.8325982337 0.6667507381 0.3333777735 Mn 0.3332471820 0.6667837748 0.3333070081 La 0.1702336665 0.3345817353 0.4149601662 Sr 0.6661488321 0.8300367067 0.4152538132 La 0.1617683872 0.8332790450 0.4168509056 La 0.6645066906 0.3346492184 0.4168280784 O 0.4330191219 0.6074501995 0.4191440777 O 0.9492964314 0.6087644470 0.4150134278 O 0.4399731321 0.1119476895 0.4257409681 O 0.1635373104 0.5499374494 0.4131791619 O 0.6662037756 0.5534123502 0.4141629833 O 0.9422714657 0.1163124632 0.4188528074 O 0.3809097164 0.8330777946 0.4203442252 O 0.1614509484 0.0533008243 0.4131667934 O 0.6601032754 0.0579567696 0.4103022882 O 0.8949475302 0.8356414549 0.4158521805 O 0.8826350141 0.3322140950 0.4153478025 O 0.3827164238 0.3262269115 0.4216132553 Mn 0.0004132448 0.5002260624 0.4998486484 Mn 0.5010915687 0.5014315544 0.4998478654 Mn -0.0002260580 -0.0006935145 0.4998828284 Mn 0.5002459910 0.0002788351 0.5005662939 O 0.8427759232 0.9508068337 0.5894156121 O 0.3390908123 0.9496880610 0.5918782170 O 0.5572363195 0.8929721372 0.5822369325 O 0.6044393745 0.6672986621 0.5817642224 O 0.1200651268 0.6687753111 0.5825556497 O 0.0666166968 0.8949507761 0.5825278151 O 0.8383346420 0.4435950680 0.5860499267 O 0.3301731625 0.4434031456 0.5833901130 O 0.6170773522 0.1662976042 0.5828451136 O 0.0530842302 0.3862475917 0.5797913456 O 0.5587336142 0.3835919781 0.5792088773 O 0.1170892835 0.1715695833 0.5789639016 La 0.3340877967 0.1678086518 0.5849260368 La 0.8338109716 0.1654173704 0.5826541189 Sr 0.8305534121 0.6680069910 0.5831212989 La 0.3418858958 0.6680458496 0.5824449514 Mn 0.6673364672 0.3338347161 0.6667155471 Mn 0.1670612649 0.8331330271 0.6675473446 Mn 0.1664906669 0.3336569882 0.6659208675 Mn 0.6665728683 0.8323381425 0.6665008060 La 0.4997284733 -0.0037881042 0.7518307215 La -0.0045172086 0.5007654230 0.7494018378 Sr 0.5025917509 0.5034839351 0.7507501957 La -0.0030463302 -0.0025477400 0.7516533756 O 0.2159073859 -0.0033088545 0.7542989549 O 0.2768369086 0.7797215278 0.7540144366 O 0.7764940074 0.7777021670 0.7514300213 O 0.7213673553 0.0060821871 0.7479016067 O 0.7776100939 0.2794516147 0.7520047717 O 1.0029056952 0.7218404011 0.7501177820 O 0.2690849811 0.2722391094 0.7502264602 O 0.9938748868 0.2168811069 0.7421893311 O 0.4936478896 0.2142616835 0.7456125271 O 0.4913038676 0.7261113207 0.7440742571 O 0.7232675617 0.4934194599 0.7541991433 O 0.2136403397 0.4974209558 0.7508428285 Mn 0.3329841815 0.6671581287 0.8335061368 Mn 0.8317928471 0.6657111051 0.8333238757 Mn 0.3329837496 0.1665985497 0.8335999489 Mn 0.8339522792 0.1672278532 0.8327289838 La 0.1705483934 0.3324750968 0.9172379804 La 0.6651291039 0.3397109390 0.9184163543 Sr 0.6677239611 0.8294323447 0.9173995183 La 0.1673319617 0.8349438300 0.9190269976 O 0.1688127675 0.1126790838 0.9179775827 O 0.6724990002 0.1180242147 0.9196346279 O 0.8930085171 0.5521100058 0.9127787481 O 0.1670031394 0.6154243477 0.9188767385 O 0.9514352720 0.8395442784 0.9119836611 O 0.4446404711 0.3328669812 0.9134208245 O 0.9529144294 0.3351523346 0.9119923261 O 0.4436246126 0.8340084942 0.9171218087 O 0.3923573513 0.0510954827 0.9132088925 O 0.8962453412 0.0621519922 0.9119191822 O 0.3849139830 0.5580063670 0.9167452566 O 0.6692531657 0.6037905527 0.9196686815 Writing config-only to output data dir ./outdir_lsmo/lsmo.save/ : XML data file NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000045 negative rho (up, down): 2.310E-01 2.503E-01 Generating pointlists ... Atomic wfc used for Hubbard projectors are orthogonalized total cpu time spent up to now is 32190.0 secs Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.4 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.43046 0.58921 5.01968 Atomic magnetic moment for atom 1 = 3.84125 SPIN 1 eigenvalues: 0.703 0.765 0.984 0.986 0.992 eigenvectors (columns): -0.022 -0.016 -0.774 0.578 -0.258 0.116 0.813 0.341 0.356 -0.288 0.794 -0.160 -0.046 -0.268 -0.519 0.421 -0.355 0.351 0.649 0.389 0.421 0.433 -0.399 -0.213 0.656 occupation matrix ns (before diag.): 0.985 0.005 0.005 0.001 0.002 0.005 0.837 0.004 0.049 -0.092 0.005 0.004 0.803 -0.109 -0.082 0.001 0.049 -0.109 0.909 -0.015 0.002 -0.092 -0.082 -0.015 0.897 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.182 0.196 eigenvectors (columns): -0.336 0.459 -0.822 -0.012 -0.028 0.387 -0.274 -0.333 0.763 0.285 0.413 0.416 0.042 -0.319 0.743 -0.280 -0.718 -0.295 -0.395 0.405 -0.698 0.161 0.354 0.399 0.450 occupation matrix ns (before diag.): 0.072 -0.001 -0.002 -0.001 -0.003 -0.001 0.146 -0.001 -0.019 0.051 -0.002 -0.001 0.151 0.052 0.029 -0.001 -0.019 0.052 0.109 0.004 -0.003 0.051 0.029 0.004 0.113 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 4.36437 0.62840 4.99276 Atomic magnetic moment for atom 2 = 3.73597 SPIN 1 eigenvalues: 0.677 0.735 0.983 0.983 0.986 eigenvectors (columns): -0.035 -0.036 0.037 0.939 -0.337 0.798 -0.093 -0.035 0.225 0.550 0.061 0.816 -0.573 0.053 -0.009 -0.301 0.472 0.647 0.159 0.494 0.517 0.320 0.501 -0.197 -0.583 occupation matrix ns (before diag.): 0.983 0.007 0.008 0.000 0.009 0.007 0.787 0.004 0.085 -0.120 0.008 0.004 0.817 -0.090 -0.074 0.000 0.085 -0.090 0.901 0.009 0.009 -0.120 -0.074 0.009 0.877 SPIN 2 eigenvalues: 0.071 0.074 0.076 0.197 0.210 eigenvectors (columns): -0.289 -0.340 0.894 -0.026 -0.021 -0.507 0.312 -0.027 -0.013 0.803 0.227 0.452 0.268 0.820 -0.010 -0.650 -0.374 -0.344 0.496 -0.269 0.429 -0.666 -0.093 0.285 0.532 occupation matrix ns (before diag.): 0.076 -0.003 -0.002 -0.002 -0.002 -0.003 0.161 -0.002 -0.031 0.058 -0.002 -0.002 0.157 0.050 0.028 -0.002 -0.031 0.050 0.113 -0.001 -0.002 0.058 0.028 -0.001 0.122 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 4.40243 0.60416 5.00659 Atomic magnetic moment for atom 3 = 3.79826 SPIN 1 eigenvalues: 0.675 0.770 0.983 0.983 0.991 eigenvectors (columns): -0.040 -0.045 -0.217 -0.900 -0.374 0.701 0.398 -0.021 -0.266 0.528 -0.414 0.706 0.557 -0.139 -0.031 -0.525 0.230 -0.662 -0.029 0.483 0.246 0.537 -0.452 0.316 -0.589 occupation matrix ns (before diag.): 0.984 0.011 0.002 -0.006 0.010 0.011 0.800 0.029 0.096 -0.101 0.002 0.029 0.824 -0.102 -0.049 -0.006 0.096 -0.102 0.889 0.011 0.010 -0.101 -0.049 0.011 0.906 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.183 0.206 eigenvectors (columns): 0.108 0.713 0.692 -0.022 -0.023 0.385 0.294 -0.327 0.546 0.600 -0.423 0.310 -0.253 0.592 -0.557 0.785 -0.214 0.086 0.203 -0.538 -0.211 -0.513 0.586 0.556 0.200 occupation matrix ns (before diag.): 0.074 -0.004 -0.000 0.001 0.000 -0.004 0.153 -0.008 -0.032 0.050 -0.000 -0.008 0.152 0.055 0.021 0.001 -0.032 0.055 0.112 -0.001 0.000 0.050 0.021 -0.001 0.113 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 4.48916 0.55369 5.04285 Atomic magnetic moment for atom 4 = 3.93548 SPIN 1 eigenvalues: 0.734 0.783 0.986 0.991 0.995 eigenvectors (columns): -0.040 0.002 -0.266 -0.585 0.765 0.302 0.748 0.566 -0.115 0.122 0.713 -0.334 0.032 -0.512 -0.342 0.363 -0.457 0.395 0.479 0.524 0.517 0.346 -0.672 0.391 0.092 occupation matrix ns (before diag.): 0.992 0.004 0.007 0.006 0.005 0.004 0.850 -0.004 0.042 -0.092 0.007 -0.004 0.837 -0.099 -0.071 0.006 0.042 -0.099 0.914 -0.014 0.005 -0.092 -0.071 -0.014 0.895 SPIN 2 eigenvalues: 0.064 0.066 0.069 0.170 0.184 eigenvectors (columns): -0.645 0.670 -0.365 -0.003 -0.036 0.317 0.061 -0.498 0.675 0.440 0.319 0.457 0.213 -0.462 0.656 -0.237 -0.526 -0.573 -0.480 0.330 -0.570 -0.250 0.495 0.319 0.516 occupation matrix ns (before diag.): 0.066 -0.001 -0.002 -0.001 -0.004 -0.001 0.137 0.001 -0.015 0.049 -0.002 0.001 0.139 0.048 0.025 -0.001 -0.015 0.048 0.104 0.003 -0.004 0.049 0.025 0.003 0.108 ------------------------ ATOM 21 ------------------------ Tr[ns( 21)] (up, down, total) = 4.40580 0.60786 5.01366 Atomic magnetic moment for atom 21 = 3.79795 SPIN 1 eigenvalues: 0.696 0.748 0.985 0.988 0.989 eigenvectors (columns): 0.000 -0.067 0.986 -0.088 0.123 -0.222 -0.807 -0.083 -0.521 -0.148 0.758 -0.236 0.073 0.193 -0.572 0.407 -0.402 -0.102 0.246 0.775 -0.459 -0.357 0.069 0.789 -0.185 occupation matrix ns (before diag.): 0.984 -0.013 -0.004 -0.006 -0.006 -0.013 0.818 0.004 -0.051 -0.099 -0.004 0.004 0.807 -0.113 0.081 -0.006 -0.051 -0.113 0.901 0.020 -0.006 -0.099 0.081 0.020 0.896 SPIN 2 eigenvalues: 0.070 0.073 0.076 0.188 0.202 eigenvectors (columns): 0.402 0.600 0.690 0.050 0.008 0.411 0.088 -0.375 0.764 0.313 -0.345 0.450 -0.206 0.331 -0.726 0.122 -0.654 0.471 0.409 -0.410 -0.732 0.058 0.344 0.370 0.454 occupation matrix ns (before diag.): 0.074 0.003 0.001 0.003 0.004 0.003 0.152 0.000 0.019 0.051 0.001 0.000 0.153 0.054 -0.029 0.003 0.019 0.054 0.114 -0.006 0.004 0.051 -0.029 -0.006 0.114 ------------------------ ATOM 22 ------------------------ Tr[ns( 22)] (up, down, total) = 4.44886 0.57896 5.02782 Atomic magnetic moment for atom 22 = 3.86990 SPIN 1 eigenvalues: 0.727 0.756 0.985 0.989 0.992 eigenvectors (columns): 0.001 -0.019 0.167 0.063 0.984 -0.305 -0.755 0.564 -0.091 -0.104 0.713 -0.318 0.051 0.621 -0.055 0.360 -0.475 -0.517 -0.603 0.117 -0.519 -0.321 -0.620 0.488 0.068 occupation matrix ns (before diag.): 0.992 -0.004 -0.002 -0.002 -0.001 -0.004 0.831 0.001 -0.054 -0.097 -0.002 0.001 0.832 -0.102 0.073 -0.002 -0.054 -0.102 0.901 0.012 -0.001 -0.097 0.073 0.012 0.893 SPIN 2 eigenvalues: 0.067 0.070 0.071 0.182 0.189 eigenvectors (columns): 0.554 0.818 0.152 0.019 0.008 0.360 -0.187 -0.413 0.667 0.468 -0.345 0.304 -0.400 0.471 -0.638 0.175 -0.265 0.739 0.507 -0.310 -0.643 0.365 0.316 0.275 0.527 occupation matrix ns (before diag.): 0.069 0.001 0.001 0.001 0.002 0.001 0.146 0.000 0.020 0.050 0.001 0.000 0.143 0.050 -0.026 0.001 0.020 0.050 0.111 -0.003 0.002 0.050 -0.026 -0.003 0.110 ------------------------ ATOM 23 ------------------------ Tr[ns( 23)] (up, down, total) = 4.40336 0.60334 5.00670 Atomic magnetic moment for atom 23 = 3.80002 SPIN 1 eigenvalues: 0.687 0.759 0.983 0.986 0.988 eigenvectors (columns): -0.025 0.016 0.785 0.614 0.079 -0.805 0.186 -0.209 0.286 -0.439 0.171 0.776 0.313 -0.365 -0.372 -0.209 0.549 -0.185 0.115 0.780 -0.528 -0.251 0.457 -0.628 0.236 occupation matrix ns (before diag.): 0.984 -0.006 -0.002 -0.003 -0.004 -0.006 0.785 0.009 -0.074 -0.116 -0.002 0.009 0.841 -0.086 0.070 -0.003 -0.074 -0.086 0.906 -0.001 -0.004 -0.116 0.070 -0.001 0.888 SPIN 2 eigenvalues: 0.069 0.071 0.074 0.186 0.203 eigenvectors (columns): -0.302 0.525 0.795 -0.013 0.018 -0.484 -0.307 -0.002 -0.129 0.809 0.258 -0.402 0.354 -0.795 -0.125 0.012 0.671 -0.452 -0.563 0.171 0.779 0.135 0.197 0.186 0.548 occupation matrix ns (before diag.): 0.073 0.002 0.002 0.000 0.002 0.002 0.159 -0.001 0.027 0.056 0.002 -0.001 0.146 0.048 -0.026 0.000 0.027 0.048 0.112 -0.000 0.002 0.056 -0.026 -0.000 0.114 ------------------------ ATOM 24 ------------------------ Tr[ns( 24)] (up, down, total) = 4.40060 0.60588 5.00648 Atomic magnetic moment for atom 24 = 3.79472 SPIN 1 eigenvalues: 0.695 0.749 0.983 0.986 0.988 eigenvectors (columns): -0.056 0.024 -0.746 -0.662 -0.019 -0.771 -0.285 0.187 -0.140 -0.519 -0.286 0.751 0.378 -0.383 0.252 -0.468 0.339 -0.508 0.619 0.158 -0.319 -0.488 0.084 -0.109 0.801 occupation matrix ns (before diag.): 0.983 -0.011 -0.008 -0.010 -0.002 -0.011 0.794 -0.014 -0.082 -0.105 -0.008 -0.014 0.828 -0.099 0.061 -0.010 -0.082 -0.099 0.894 -0.004 -0.002 -0.105 0.061 -0.004 0.901 SPIN 2 eigenvalues: 0.068 0.073 0.074 0.188 0.203 eigenvectors (columns): -0.235 0.522 -0.819 -0.011 0.038 0.510 -0.135 -0.206 0.427 0.705 0.225 0.483 0.272 -0.681 0.422 -0.594 -0.532 -0.142 -0.329 0.485 -0.530 0.439 0.439 0.496 0.296 occupation matrix ns (before diag.): 0.074 0.004 0.003 0.002 -0.000 0.004 0.157 0.005 0.030 0.052 0.003 0.005 0.149 0.053 -0.022 0.002 0.030 0.053 0.114 -0.002 -0.000 0.052 -0.022 -0.002 0.112 ------------------------ ATOM 41 ------------------------ Tr[ns( 41)] (up, down, total) = 4.40724 0.59872 5.00595 Atomic magnetic moment for atom 41 = 3.80852 SPIN 1 eigenvalues: 0.685 0.766 0.983 0.985 0.988 eigenvectors (columns): -0.022 -0.063 -0.005 0.682 0.728 -0.123 0.804 -0.540 -0.124 0.179 0.780 0.075 -0.282 0.418 -0.363 0.531 -0.237 -0.160 -0.585 0.542 0.307 0.537 0.777 -0.051 0.108 occupation matrix ns (before diag.): 0.985 0.011 0.005 0.002 0.010 0.011 0.839 0.015 0.061 -0.082 0.005 0.015 0.802 -0.121 -0.080 0.002 0.061 -0.121 0.889 -0.021 0.010 -0.082 -0.080 -0.021 0.893 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.185 0.202 eigenvectors (columns): -0.434 0.759 -0.482 -0.051 -0.019 -0.069 -0.299 -0.494 0.814 0.015 -0.548 -0.210 0.137 -0.055 0.796 0.639 0.040 -0.507 -0.249 0.521 0.313 0.537 0.498 0.520 0.308 occupation matrix ns (before diag.): 0.071 -0.004 -0.002 0.001 -0.004 -0.004 0.147 -0.004 -0.021 0.048 -0.002 -0.004 0.153 0.057 0.029 0.001 -0.021 0.057 0.113 0.005 -0.004 0.048 0.029 0.005 0.114 ------------------------ ATOM 42 ------------------------ Tr[ns( 42)] (up, down, total) = 4.37184 0.62225 4.99409 Atomic magnetic moment for atom 42 = 3.74959 SPIN 1 eigenvalues: 0.671 0.749 0.983 0.983 0.987 eigenvectors (columns): 0.032 0.061 -0.744 0.527 0.405 -0.657 -0.486 0.341 0.410 0.220 0.514 -0.608 -0.021 0.375 -0.475 0.534 -0.168 0.374 -0.051 0.737 -0.135 -0.602 -0.435 -0.642 0.137 occupation matrix ns (before diag.): 0.982 0.014 0.003 -0.002 0.010 0.014 0.793 0.036 0.091 -0.096 0.003 0.036 0.815 -0.111 -0.064 -0.002 0.091 -0.111 0.889 -0.001 0.010 -0.096 -0.064 -0.001 0.892 SPIN 2 eigenvalues: 0.071 0.073 0.075 0.193 0.210 eigenvectors (columns): -0.260 0.425 -0.865 0.044 0.026 -0.485 0.227 0.211 -0.547 -0.608 0.254 0.515 0.165 -0.573 0.561 -0.666 -0.477 -0.028 -0.211 0.532 0.435 -0.524 -0.423 -0.572 -0.175 occupation matrix ns (before diag.): 0.075 -0.006 -0.001 0.000 -0.003 -0.006 0.159 -0.009 -0.031 0.052 -0.001 -0.009 0.155 0.056 0.026 0.000 -0.031 0.056 0.116 0.002 -0.003 0.052 0.026 0.002 0.116 ------------------------ ATOM 43 ------------------------ Tr[ns( 43)] (up, down, total) = 4.45592 0.57144 5.02736 Atomic magnetic moment for atom 43 = 3.88448 SPIN 1 eigenvalues: 0.715 0.775 0.985 0.989 0.992 eigenvectors (columns): 0.019 0.020 -0.147 0.020 0.989 -0.368 -0.696 -0.252 -0.563 -0.005 -0.700 0.392 0.528 -0.264 0.089 -0.277 0.522 -0.790 -0.110 -0.121 -0.546 -0.298 -0.111 0.775 -0.016 occupation matrix ns (before diag.): 0.992 0.005 0.002 -0.002 0.004 0.005 0.848 -0.012 0.049 -0.099 0.002 -0.012 0.821 -0.096 -0.079 -0.002 0.049 -0.096 0.907 -0.008 0.004 -0.099 -0.079 -0.008 0.888 SPIN 2 eigenvalues: 0.067 0.069 0.069 0.178 0.188 eigenvectors (columns): -0.755 0.655 -0.032 -0.009 -0.017 0.386 0.465 -0.017 0.667 0.436 0.017 0.002 -0.588 -0.461 0.665 0.211 0.280 0.736 -0.495 0.301 -0.486 -0.526 0.334 0.313 0.527 occupation matrix ns (before diag.): 0.068 -0.001 -0.001 0.000 -0.002 -0.001 0.140 0.001 -0.021 0.051 -0.001 0.001 0.145 0.049 0.026 0.000 -0.021 0.049 0.107 0.002 -0.002 0.051 0.026 0.002 0.112 ------------------------ ATOM 44 ------------------------ Tr[ns( 44)] (up, down, total) = 4.38587 0.61613 5.00200 Atomic magnetic moment for atom 44 = 3.76974 SPIN 1 eigenvalues: 0.682 0.747 0.983 0.985 0.988 eigenvectors (columns): -0.021 -0.023 -0.748 0.662 -0.042 0.793 -0.095 -0.158 -0.191 -0.548 0.062 0.825 0.317 0.372 -0.275 -0.291 0.467 -0.546 -0.618 -0.131 0.531 0.302 -0.131 -0.071 0.778 occupation matrix ns (before diag.): 0.984 0.004 0.005 -0.000 0.005 0.004 0.793 0.004 0.081 -0.122 0.005 0.004 0.822 -0.086 -0.070 -0.000 0.081 -0.086 0.907 0.013 0.005 -0.122 -0.070 0.013 0.880 SPIN 2 eigenvalues: 0.069 0.074 0.076 0.191 0.207 eigenvectors (columns): -0.325 0.612 -0.720 -0.022 -0.006 -0.539 -0.263 0.011 0.023 0.800 0.142 -0.373 -0.406 0.820 -0.045 -0.555 0.328 0.516 0.485 -0.287 0.525 0.556 0.221 0.300 0.525 occupation matrix ns (before diag.): 0.075 -0.002 -0.001 -0.003 -0.001 -0.002 0.157 -0.002 -0.031 0.058 -0.001 -0.002 0.153 0.048 0.025 -0.003 -0.031 0.048 0.111 -0.001 -0.001 0.058 0.025 -0.001 0.120 ------------------------ ATOM 61 ------------------------ Tr[ns( 61)] (up, down, total) = 4.38656 0.60858 4.99513 Atomic magnetic moment for atom 61 = 3.77798 SPIN 1 eigenvalues: 0.671 0.764 0.982 0.983 0.987 eigenvectors (columns): -0.009 0.034 -0.307 -0.873 0.378 -0.663 0.490 -0.475 0.062 -0.303 0.452 0.658 -0.215 0.302 0.474 -0.016 0.568 0.715 -0.332 -0.236 -0.597 -0.061 0.350 0.183 0.696 occupation matrix ns (before diag.): 0.983 -0.006 -0.003 -0.004 -0.000 -0.006 0.794 0.022 -0.064 -0.118 -0.003 0.022 0.825 -0.080 0.094 -0.004 -0.064 -0.080 0.912 0.004 -0.000 -0.118 0.094 0.004 0.873 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.187 0.208 eigenvectors (columns): 0.298 0.592 0.749 -0.012 0.013 0.513 -0.263 -0.014 -0.346 0.740 -0.219 -0.390 0.389 -0.737 -0.325 -0.119 0.651 -0.478 -0.577 0.035 -0.766 0.064 0.245 0.063 0.588 occupation matrix ns (before diag.): 0.073 0.001 0.002 -0.000 0.003 0.001 0.159 -0.003 0.027 0.058 0.002 -0.003 0.149 0.047 -0.032 -0.000 0.027 0.047 0.111 -0.002 0.003 0.058 -0.032 -0.002 0.117 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 4.48868 0.54692 5.03560 Atomic magnetic moment for atom 62 = 3.94176 SPIN 1 eigenvalues: 0.735 0.788 0.985 0.988 0.992 eigenvectors (columns): -0.011 0.032 0.170 -0.034 0.984 -0.317 0.738 -0.374 -0.464 0.021 -0.717 -0.318 0.468 -0.396 -0.092 -0.611 0.092 -0.228 0.750 0.056 0.107 0.588 0.749 0.253 -0.138 occupation matrix ns (before diag.): 0.992 -0.005 -0.000 -0.002 -0.004 -0.005 0.853 -0.010 -0.063 -0.077 -0.000 -0.010 0.837 -0.105 0.056 -0.002 -0.063 -0.105 0.892 0.006 -0.004 -0.077 0.056 0.006 0.915 SPIN 2 eigenvalues: 0.062 0.066 0.068 0.169 0.182 eigenvectors (columns): 0.612 0.734 -0.294 -0.021 0.016 0.094 -0.304 -0.492 -0.766 0.265 0.463 -0.288 0.269 0.258 0.751 -0.625 0.495 -0.029 -0.047 0.601 0.109 0.204 0.773 -0.587 -0.064 occupation matrix ns (before diag.): 0.065 0.002 -0.001 0.003 0.000 0.002 0.135 0.002 0.023 0.043 -0.001 0.002 0.138 0.053 -0.021 0.003 0.023 0.053 0.107 -0.001 0.000 0.043 -0.021 -0.001 0.103 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 4.42770 0.58446 5.01216 Atomic magnetic moment for atom 63 = 3.84324 SPIN 1 eigenvalues: 0.690 0.782 0.983 0.985 0.988 eigenvectors (columns): -0.053 -0.032 -0.867 -0.495 -0.006 -0.654 -0.502 0.212 -0.264 -0.453 -0.490 0.623 -0.241 0.438 -0.349 -0.550 0.211 0.150 -0.226 0.761 -0.163 -0.561 -0.351 0.665 0.305 occupation matrix ns (before diag.): 0.983 -0.013 -0.004 -0.007 -0.007 -0.013 0.808 -0.031 -0.085 -0.089 -0.004 -0.031 0.836 -0.107 0.047 -0.007 -0.085 -0.107 0.888 -0.002 -0.007 -0.089 0.047 -0.002 0.913 SPIN 2 eigenvalues: 0.067 0.069 0.073 0.177 0.199 eigenvectors (columns): -0.008 0.831 0.555 0.017 0.041 -0.346 -0.279 0.351 0.583 0.583 -0.470 0.198 -0.328 -0.555 0.569 0.786 -0.106 0.136 -0.218 0.552 0.203 0.426 -0.665 0.551 0.175 occupation matrix ns (before diag.): 0.070 0.005 0.001 0.003 0.000 0.005 0.150 0.007 0.029 0.047 0.001 0.007 0.144 0.055 -0.019 0.003 0.029 0.055 0.112 -0.001 0.000 0.047 -0.019 -0.001 0.107 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 4.37686 0.61759 4.99445 Atomic magnetic moment for atom 64 = 3.75927 SPIN 1 eigenvalues: 0.678 0.747 0.983 0.983 0.987 eigenvectors (columns): 0.022 0.082 0.445 0.845 -0.284 0.352 0.752 0.404 -0.182 0.338 -0.688 0.375 0.197 -0.294 -0.511 -0.292 0.482 -0.675 0.402 0.255 0.562 0.234 -0.380 -0.070 -0.693 occupation matrix ns (before diag.): 0.981 -0.017 -0.002 -0.008 -0.008 -0.017 0.812 0.007 -0.054 -0.103 -0.002 0.007 0.806 -0.104 0.099 -0.008 -0.054 -0.104 0.902 0.023 -0.008 -0.103 0.099 0.023 0.875 SPIN 2 eigenvalues: 0.069 0.074 0.075 0.193 0.207 eigenvectors (columns): -0.494 -0.119 0.859 0.054 0.028 -0.431 -0.170 -0.329 0.690 0.448 0.257 -0.549 0.063 0.470 -0.639 0.056 0.808 0.123 0.488 -0.301 0.708 -0.051 0.367 0.248 0.548 occupation matrix ns (before diag.): 0.074 0.005 0.001 0.002 0.005 0.005 0.156 0.001 0.022 0.054 0.001 0.001 0.154 0.053 -0.034 0.002 0.022 0.053 0.114 -0.008 0.005 0.054 -0.034 -0.008 0.119 ------------------------ ATOM 81 ------------------------ Tr[ns( 81)] (up, down, total) = 4.40910 0.59756 5.00666 Atomic magnetic moment for atom 81 = 3.81154 SPIN 1 eigenvalues: 0.695 0.758 0.983 0.985 0.988 eigenvectors (columns): -0.026 -0.060 -0.855 -0.515 0.008 0.720 0.374 -0.211 0.278 0.468 -0.396 0.704 -0.284 0.405 -0.322 -0.511 0.254 0.140 -0.223 0.778 0.251 0.545 0.353 -0.666 -0.267 occupation matrix ns (before diag.): 0.983 0.010 0.006 -0.000 0.010 0.010 0.803 0.023 0.086 -0.099 0.006 0.023 0.827 -0.100 -0.058 -0.000 0.086 -0.100 0.896 0.005 0.010 -0.099 -0.058 0.005 0.900 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.186 0.199 eigenvectors (columns): 0.019 -0.812 -0.581 0.037 0.014 0.334 -0.298 0.377 -0.553 -0.594 -0.467 -0.225 0.277 -0.579 0.565 0.808 0.083 -0.090 -0.199 0.541 -0.132 0.440 -0.660 -0.564 -0.188 occupation matrix ns (before diag.): 0.072 -0.004 -0.002 0.000 -0.002 -0.004 0.151 -0.005 -0.029 0.050 -0.002 -0.005 0.150 0.053 0.024 0.000 -0.029 0.053 0.111 0.000 -0.002 0.050 0.024 0.000 0.113 ------------------------ ATOM 82 ------------------------ Tr[ns( 82)] (up, down, total) = 4.37840 0.61657 4.99497 Atomic magnetic moment for atom 82 = 3.76183 SPIN 1 eigenvalues: 0.697 0.729 0.982 0.983 0.987 eigenvectors (columns): -0.048 -0.002 0.657 0.657 0.367 0.695 -0.410 -0.401 0.254 0.352 0.356 0.729 0.086 -0.325 0.479 -0.073 0.538 -0.495 0.631 -0.248 0.618 0.105 0.394 0.028 -0.672 occupation matrix ns (before diag.): 0.983 0.010 0.006 -0.001 0.008 0.010 0.802 0.006 0.070 -0.113 0.006 0.006 0.813 -0.092 -0.084 -0.001 0.070 -0.092 0.908 -0.001 0.008 -0.113 -0.084 -0.001 0.872 SPIN 2 eigenvalues: 0.070 0.072 0.075 0.195 0.204 eigenvectors (columns): -0.020 0.744 0.667 -0.017 -0.036 -0.591 -0.004 0.022 -0.229 0.773 -0.041 -0.374 0.446 0.790 0.188 -0.382 0.489 -0.549 0.548 -0.112 0.709 0.260 -0.232 0.150 0.594 occupation matrix ns (before diag.): 0.074 -0.003 -0.002 -0.002 -0.004 -0.003 0.157 -0.003 -0.027 0.057 -0.002 -0.003 0.154 0.050 0.029 -0.002 -0.027 0.050 0.111 0.002 -0.004 0.057 0.029 0.002 0.121 ------------------------ ATOM 83 ------------------------ Tr[ns( 83)] (up, down, total) = 4.38707 0.60943 4.99651 Atomic magnetic moment for atom 83 = 3.77764 SPIN 1 eigenvalues: 0.702 0.734 0.983 0.983 0.987 eigenvectors (columns): 0.037 0.017 0.664 0.658 -0.353 -0.239 -0.770 -0.405 0.257 -0.347 -0.760 0.286 0.105 -0.325 -0.473 -0.316 0.456 -0.488 0.629 0.242 -0.514 -0.344 0.381 0.022 0.687 occupation matrix ns (before diag.): 0.983 0.006 0.007 0.001 0.006 0.006 0.820 0.004 0.066 -0.101 0.007 0.004 0.801 -0.100 -0.087 0.001 0.066 -0.100 0.903 -0.006 0.006 -0.101 -0.087 -0.006 0.881 SPIN 2 eigenvalues: 0.070 0.071 0.073 0.194 0.200 eigenvectors (columns): -0.299 0.373 -0.878 -0.004 -0.034 0.549 0.170 -0.135 0.663 0.460 0.140 -0.493 -0.280 -0.494 0.644 0.211 0.761 0.243 -0.500 0.259 -0.738 0.099 0.271 0.258 0.552 occupation matrix ns (before diag.): 0.073 -0.002 -0.002 -0.001 -0.003 -0.002 0.152 -0.002 -0.026 0.054 -0.002 -0.002 0.155 0.052 0.030 -0.001 -0.026 0.052 0.111 0.003 -0.003 0.054 0.030 0.003 0.118 ------------------------ ATOM 84 ------------------------ Tr[ns( 84)] (up, down, total) = 4.47895 0.55438 5.03333 Atomic magnetic moment for atom 84 = 3.92457 SPIN 1 eigenvalues: 0.747 0.766 0.985 0.988 0.992 eigenvectors (columns): 0.031 0.047 0.161 0.031 0.985 -0.738 -0.312 0.381 -0.462 -0.010 0.328 -0.716 0.491 0.367 -0.068 0.485 -0.350 -0.261 -0.755 0.068 -0.335 -0.516 -0.721 0.286 0.143 occupation matrix ns (before diag.): 0.991 0.008 0.004 0.000 0.009 0.008 0.835 0.008 0.062 -0.095 0.004 0.008 0.848 -0.094 -0.055 0.000 0.062 -0.094 0.904 -0.002 0.009 -0.095 -0.055 -0.002 0.901 SPIN 2 eigenvalues: 0.065 0.066 0.068 0.176 0.180 eigenvectors (columns): 0.603 0.775 -0.185 0.038 0.011 -0.136 0.266 0.514 -0.630 -0.499 0.451 -0.268 0.287 -0.483 0.640 -0.643 0.487 -0.058 -0.153 0.568 -0.019 -0.142 -0.784 -0.587 -0.138 occupation matrix ns (before diag.): 0.066 -0.003 -0.002 0.000 -0.002 -0.003 0.139 -0.002 -0.022 0.048 -0.002 -0.002 0.138 0.050 0.021 0.000 -0.022 0.050 0.105 0.001 -0.002 0.048 0.021 0.001 0.107 ------------------------ ATOM 101 ------------------------ Tr[ns(101)] (up, down, total) = 4.38443 0.61773 5.00215 Atomic magnetic moment for atom 101 = 3.76670 SPIN 1 eigenvalues: 0.682 0.746 0.984 0.985 0.988 eigenvectors (columns): 0.022 0.042 -0.828 0.559 0.003 0.630 0.523 0.161 0.176 -0.522 -0.495 0.635 0.307 0.426 0.277 -0.051 0.567 -0.434 -0.684 0.142 0.596 0.021 0.079 0.088 0.794 occupation matrix ns (before diag.): 0.984 -0.009 -0.003 -0.006 -0.004 -0.009 0.800 0.014 -0.061 -0.118 -0.003 0.014 0.815 -0.094 0.087 -0.006 -0.061 -0.094 0.907 0.007 -0.004 -0.118 0.087 0.007 0.879 SPIN 2 eigenvalues: 0.070 0.074 0.076 0.192 0.206 eigenvectors (columns): 0.307 0.671 0.675 -0.018 0.020 0.532 -0.230 -0.045 -0.386 0.716 -0.158 -0.370 0.431 -0.721 -0.364 -0.177 0.598 -0.529 -0.575 -0.020 -0.753 0.048 0.277 0.006 0.595 occupation matrix ns (before diag.): 0.074 0.002 0.001 0.001 0.003 0.002 0.158 -0.001 0.025 0.058 0.001 -0.001 0.153 0.049 -0.029 0.001 0.025 0.049 0.113 -0.003 0.003 0.058 -0.029 -0.003 0.119 ------------------------ ATOM 102 ------------------------ Tr[ns(102)] (up, down, total) = 4.46082 0.56897 5.02979 Atomic magnetic moment for atom 102 = 3.89185 SPIN 1 eigenvalues: 0.741 0.753 0.986 0.988 0.992 eigenvectors (columns): 0.009 0.047 0.155 -0.010 0.987 0.594 0.534 -0.256 -0.544 0.004 -0.519 0.595 -0.545 0.275 0.065 -0.103 0.593 0.778 0.103 -0.148 0.606 0.085 -0.086 0.786 0.011 occupation matrix ns (before diag.): 0.992 -0.007 -0.005 -0.007 -0.002 -0.007 0.834 0.001 -0.059 -0.100 -0.005 0.001 0.838 -0.095 0.066 -0.007 -0.059 -0.095 0.902 0.004 -0.002 -0.100 0.066 0.004 0.896 SPIN 2 eigenvalues: 0.066 0.068 0.070 0.181 0.184 eigenvectors (columns): -0.551 0.832 -0.063 0.007 -0.028 0.489 0.290 -0.159 -0.355 -0.725 0.107 0.097 0.585 0.710 -0.365 -0.401 -0.330 -0.616 0.381 -0.453 -0.534 -0.325 0.499 -0.475 -0.367 occupation matrix ns (before diag.): 0.068 0.003 0.002 0.001 0.000 0.003 0.143 0.002 0.023 0.050 0.002 0.002 0.141 0.049 -0.022 0.001 0.023 0.049 0.109 -0.002 0.000 0.050 -0.022 -0.002 0.109 ------------------------ ATOM 103 ------------------------ Tr[ns(103)] (up, down, total) = 4.41667 0.59220 5.00887 Atomic magnetic moment for atom 103 = 3.82446 SPIN 1 eigenvalues: 0.689 0.771 0.983 0.985 0.988 eigenvectors (columns): 0.041 0.018 -0.012 0.651 0.758 0.550 0.610 -0.531 0.131 -0.166 0.587 -0.514 0.243 0.429 -0.384 0.592 -0.090 0.209 -0.599 0.489 0.033 0.596 0.785 0.126 -0.111 occupation matrix ns (before diag.): 0.986 -0.009 -0.006 -0.006 -0.003 -0.009 0.816 -0.028 -0.085 -0.082 -0.006 -0.028 0.827 -0.114 0.060 -0.006 -0.085 -0.114 0.880 0.005 -0.003 -0.082 0.060 0.005 0.908 SPIN 2 eigenvalues: 0.068 0.069 0.073 0.182 0.200 eigenvectors (columns): -0.496 -0.489 -0.717 -0.017 -0.035 -0.078 0.503 -0.250 -0.674 -0.473 -0.514 0.071 0.329 0.447 -0.650 0.675 -0.393 -0.172 0.107 -0.590 -0.167 -0.590 0.535 -0.578 -0.059 occupation matrix ns (before diag.): 0.071 0.004 0.001 0.004 -0.000 0.004 0.150 0.006 0.029 0.047 0.001 0.006 0.147 0.056 -0.024 0.004 0.029 0.056 0.116 -0.003 -0.000 0.047 -0.024 -0.003 0.108 ------------------------ ATOM 104 ------------------------ Tr[ns(104)] (up, down, total) = 4.35818 0.63283 4.99100 Atomic magnetic moment for atom 104 = 3.72535 SPIN 1 eigenvalues: 0.683 0.722 0.983 0.983 0.987 eigenvectors (columns): 0.004 -0.054 0.907 -0.005 -0.418 0.009 -0.835 0.048 -0.502 0.219 0.783 -0.015 0.230 0.281 0.505 0.483 -0.320 -0.347 0.197 -0.711 -0.391 -0.444 0.041 0.794 0.134 occupation matrix ns (before diag.): 0.983 -0.012 -0.002 -0.004 -0.006 -0.012 0.801 -0.005 -0.071 -0.095 -0.002 -0.005 0.800 -0.116 0.090 -0.004 -0.071 -0.116 0.888 0.019 -0.006 -0.095 0.090 0.019 0.886 SPIN 2 eigenvalues: 0.072 0.074 0.077 0.200 0.209 eigenvectors (columns): -0.177 0.537 -0.823 0.047 0.004 -0.318 0.328 0.329 0.805 0.186 0.505 0.322 0.109 0.201 -0.767 -0.346 -0.654 -0.333 0.370 -0.453 0.701 -0.270 -0.302 0.415 0.415 occupation matrix ns (before diag.): 0.076 0.004 0.001 0.003 0.004 0.004 0.161 0.002 0.026 0.053 0.001 0.002 0.158 0.057 -0.033 0.003 0.026 0.057 0.119 -0.005 0.004 0.053 -0.033 -0.005 0.118 Number of occupied Hubbard levels = 120.2466 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.09E-08, avg # of iterations = 2.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 32382.3 secs total energy = -16358.32737102 Ry estimated scf accuracy < 0.00043199 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 1.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 32440.3 secs total energy = -16358.32733618 Ry estimated scf accuracy < 0.00020489 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 2.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 32509.1 secs total energy = -16358.32734180 Ry estimated scf accuracy < 0.00019776 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 1.0 negative rho (up, down): 2.310E-01 2.504E-01 total cpu time spent up to now is 32567.5 secs total energy = -16358.32736037 Ry estimated scf accuracy < 0.00001839 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 2.2 negative rho (up, down): 2.310E-01 2.504E-01 total cpu time spent up to now is 32636.1 secs total energy = -16358.32736322 Ry estimated scf accuracy < 0.00001030 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 9.82E-10, avg # of iterations = 1.0 negative rho (up, down): 2.310E-01 2.504E-01 total cpu time spent up to now is 32694.1 secs total energy = -16358.32736470 Ry estimated scf accuracy < 0.00000318 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 3.03E-10, avg # of iterations = 2.5 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 32763.8 secs total energy = -16358.32736523 Ry estimated scf accuracy < 0.00000159 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 1.1 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 32822.2 secs total energy = -16358.32736546 Ry estimated scf accuracy < 0.00000046 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 4.35E-11, avg # of iterations = 3.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 32892.4 secs total energy = -16358.32736555 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 10 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 1.1 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 32951.6 secs total energy = -16358.32736561 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 11 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 9.97E-12, avg # of iterations = 2.5 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 33023.3 secs total energy = -16358.32736564 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 12 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 3.28E-12, avg # of iterations = 1.5 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 33083.4 secs total energy = -16358.32736565 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 13 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.94E-12, avg # of iterations = 1.6 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 33145.3 secs total energy = -16358.32736566 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 14 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 9.66E-13, avg # of iterations = 2.9 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 33223.9 secs total energy = -16358.32736567 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 15 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.69E-13, avg # of iterations = 2.4 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 33287.8 secs total energy = -16358.32736567 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 16 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.8 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 33363.9 secs total energy = -16358.32736567 Ry estimated scf accuracy < 7.1E-10 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 17 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 2.310E-01 2.503E-01 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.071) charge= 11.8589 magn= 3.3731 atom 2 (R=0.071) charge= 11.8513 magn= 3.2968 atom 3 (R=0.071) charge= 11.8554 magn= 3.3423 atom 4 (R=0.071) charge= 11.8636 magn= 3.4390 atom 5 (R=0.071) charge= 5.3456 magn= -0.0641 atom 6 (R=0.071) charge= 5.3504 magn= -0.0599 atom 7 (R=0.071) charge= 5.3448 magn= -0.0720 atom 8 (R=0.071) charge= 5.3455 magn= -0.0702 atom 9 (R=0.071) charge= 5.3388 magn= -0.0652 atom 10 (R=0.071) charge= 5.3514 magn= -0.0617 atom 11 (R=0.071) charge= 5.3498 magn= -0.0720 atom 12 (R=0.071) charge= 5.3368 magn= -0.0748 atom 13 (R=0.071) charge= 5.3445 magn= -0.0615 atom 14 (R=0.071) charge= 5.3492 magn= -0.0634 atom 15 (R=0.071) charge= 5.3472 magn= -0.0664 atom 16 (R=0.071) charge= 5.3561 magn= -0.0556 atom 17 (R=0.092) charge= 7.1731 magn= 0.0044 atom 18 (R=0.092) charge= 7.1748 magn= 0.0037 atom 19 (R=0.089) charge= 6.3964 magn= 0.0112 atom 20 (R=0.089) charge= 6.3932 magn= 0.0119 atom 21 (R=0.071) charge= 11.8539 magn= 3.3388 atom 22 (R=0.071) charge= 11.8584 magn= 3.3920 atom 23 (R=0.071) charge= 11.8559 magn= 3.3439 atom 24 (R=0.071) charge= 11.8559 magn= 3.3399 atom 25 (R=0.071) charge= 5.3478 magn= -0.0578 atom 26 (R=0.071) charge= 5.3523 magn= -0.0619 atom 27 (R=0.071) charge= 5.3422 magn= -0.0680 atom 28 (R=0.071) charge= 5.3420 magn= -0.0751 atom 29 (R=0.071) charge= 5.3533 magn= -0.0545 atom 30 (R=0.071) charge= 5.3576 magn= -0.0620 atom 31 (R=0.071) charge= 5.3461 magn= -0.0634 atom 32 (R=0.071) charge= 5.3466 magn= -0.0646 atom 33 (R=0.071) charge= 5.3374 magn= -0.0706 atom 34 (R=0.071) charge= 5.3407 magn= -0.0712 atom 35 (R=0.071) charge= 5.3471 magn= -0.0608 atom 36 (R=0.071) charge= 5.3565 magn= -0.0547 atom 37 (R=0.092) charge= 7.1693 magn= 0.0041 atom 38 (R=0.089) charge= 6.3962 magn= 0.0116 atom 39 (R=0.089) charge= 6.3920 magn= 0.0125 atom 40 (R=0.089) charge= 6.3978 magn= 0.0112 atom 41 (R=0.071) charge= 11.8562 magn= 3.3513 atom 42 (R=0.071) charge= 11.8533 magn= 3.3083 atom 43 (R=0.071) charge= 11.8588 magn= 3.4039 atom 44 (R=0.071) charge= 11.8519 magn= 3.3198 atom 45 (R=0.089) charge= 6.3962 magn= 0.0115 atom 46 (R=0.092) charge= 7.1722 magn= 0.0042 atom 47 (R=0.089) charge= 6.3970 magn= 0.0115 atom 48 (R=0.089) charge= 6.3966 magn= 0.0121 atom 49 (R=0.071) charge= 5.3455 magn= -0.0662 atom 50 (R=0.071) charge= 5.3513 magn= -0.0596 atom 51 (R=0.071) charge= 5.3513 magn= -0.0601 atom 52 (R=0.071) charge= 5.3513 magn= -0.0588 atom 53 (R=0.071) charge= 5.3494 magn= -0.0682 atom 54 (R=0.071) charge= 5.3436 magn= -0.0578 atom 55 (R=0.071) charge= 5.3424 magn= -0.0584 atom 56 (R=0.071) charge= 5.3527 magn= -0.0624 atom 57 (R=0.071) charge= 5.3364 magn= -0.0659 atom 58 (R=0.071) charge= 5.3451 magn= -0.0689 atom 59 (R=0.071) charge= 5.3474 magn= -0.0623 atom 60 (R=0.071) charge= 5.3540 magn= -0.0598 atom 61 (R=0.071) charge= 11.8545 magn= 3.3304 atom 62 (R=0.071) charge= 11.8669 magn= 3.4487 atom 63 (R=0.071) charge= 11.8620 magn= 3.3790 atom 64 (R=0.071) charge= 11.8538 magn= 3.3161 atom 65 (R=0.071) charge= 5.3507 magn= -0.0607 atom 66 (R=0.071) charge= 5.3497 magn= -0.0572 atom 67 (R=0.071) charge= 5.3543 magn= -0.0581 atom 68 (R=0.071) charge= 5.3451 magn= -0.0769 atom 69 (R=0.071) charge= 5.3382 magn= -0.0658 atom 70 (R=0.071) charge= 5.3395 magn= -0.0691 atom 71 (R=0.071) charge= 5.3403 magn= -0.0659 atom 72 (R=0.071) charge= 5.3517 magn= -0.0665 atom 73 (R=0.071) charge= 5.3517 magn= -0.0617 atom 74 (R=0.071) charge= 5.3510 magn= -0.0509 atom 75 (R=0.071) charge= 5.3460 magn= -0.0698 atom 76 (R=0.071) charge= 5.3486 magn= -0.0686 atom 77 (R=0.089) charge= 6.3964 magn= 0.0117 atom 78 (R=0.089) charge= 6.3980 magn= 0.0112 atom 79 (R=0.092) charge= 7.1710 magn= 0.0041 atom 80 (R=0.089) charge= 6.3958 magn= 0.0124 atom 81 (R=0.071) charge= 11.8568 magn= 3.3536 atom 82 (R=0.071) charge= 11.8538 magn= 3.3181 atom 83 (R=0.071) charge= 11.8552 magn= 3.3305 atom 84 (R=0.071) charge= 11.8644 magn= 3.4347 atom 85 (R=0.089) charge= 6.3973 magn= 0.0114 atom 86 (R=0.089) charge= 6.3968 magn= 0.0112 atom 87 (R=0.092) charge= 7.1719 magn= 0.0042 atom 88 (R=0.089) charge= 6.3953 magn= 0.0122 atom 89 (R=0.071) charge= 5.3510 magn= -0.0643 atom 90 (R=0.071) charge= 5.3559 magn= -0.0515 atom 91 (R=0.071) charge= 5.3469 magn= -0.0772 atom 92 (R=0.071) charge= 5.3512 magn= -0.0611 atom 93 (R=0.071) charge= 5.3529 magn= -0.0537 atom 94 (R=0.071) charge= 5.3507 magn= -0.0585 atom 95 (R=0.071) charge= 5.3361 magn= -0.0742 atom 96 (R=0.071) charge= 5.3512 magn= -0.0581 atom 97 (R=0.071) charge= 5.3430 magn= -0.0604 atom 98 (R=0.071) charge= 5.3441 magn= -0.0704 atom 99 (R=0.071) charge= 5.3453 magn= -0.0712 atom 100 (R=0.071) charge= 5.3412 magn= -0.0603 atom 101 (R=0.071) charge= 11.8520 magn= 3.3175 atom 102 (R=0.071) charge= 11.8606 magn= 3.4089 atom 103 (R=0.071) charge= 11.8586 magn= 3.3639 atom 104 (R=0.071) charge= 11.8494 magn= 3.2885 atom 105 (R=0.089) charge= 6.3959 magn= 0.0120 atom 106 (R=0.089) charge= 6.3928 magn= 0.0126 atom 107 (R=0.092) charge= 7.1732 magn= 0.0041 atom 108 (R=0.089) charge= 6.3938 magn= 0.0116 atom 109 (R=0.071) charge= 5.3530 magn= -0.0606 atom 110 (R=0.071) charge= 5.3372 magn= -0.0665 atom 111 (R=0.071) charge= 5.3531 magn= -0.0597 atom 112 (R=0.071) charge= 5.3493 magn= -0.0583 atom 113 (R=0.071) charge= 5.3490 magn= -0.0643 atom 114 (R=0.071) charge= 5.3541 magn= -0.0622 atom 115 (R=0.071) charge= 5.3462 magn= -0.0564 atom 116 (R=0.071) charge= 5.3421 magn= -0.0676 atom 117 (R=0.071) charge= 5.3485 magn= -0.0572 atom 118 (R=0.071) charge= 5.3396 magn= -0.0671 atom 119 (R=0.071) charge= 5.3494 magn= -0.0664 atom 120 (R=0.071) charge= 5.3463 magn= -0.0720 total cpu time spent up to now is 33422.1 secs End of self-consistent calculation =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.43065 0.58912 5.01978 Atomic magnetic moment for atom 1 = 3.84153 SPIN 1 eigenvalues: 0.703 0.765 0.984 0.986 0.992 eigenvectors (columns): -0.023 -0.017 -0.774 0.578 -0.258 0.120 0.812 0.341 0.356 -0.288 0.793 -0.165 -0.046 -0.267 -0.519 0.419 -0.357 0.351 0.650 0.388 0.424 0.431 -0.399 -0.213 0.656 occupation matrix ns (before diag.): 0.985 0.005 0.005 0.002 0.002 0.005 0.837 0.004 0.049 -0.093 0.005 0.004 0.803 -0.109 -0.082 0.002 0.049 -0.109 0.909 -0.015 0.002 -0.093 -0.082 -0.015 0.896 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.182 0.196 eigenvectors (columns): -0.337 0.460 -0.821 -0.013 -0.029 0.387 -0.273 -0.334 0.762 0.290 0.414 0.416 0.042 -0.325 0.741 -0.280 -0.718 -0.295 -0.397 0.402 -0.698 0.161 0.355 0.396 0.453 occupation matrix ns (before diag.): 0.072 -0.001 -0.002 -0.001 -0.004 -0.001 0.146 -0.001 -0.019 0.051 -0.002 -0.001 0.151 0.052 0.029 -0.001 -0.019 0.052 0.108 0.004 -0.004 0.051 0.029 0.004 0.113 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 4.36420 0.62849 4.99269 Atomic magnetic moment for atom 2 = 3.73571 SPIN 1 eigenvalues: 0.677 0.735 0.983 0.983 0.986 eigenvectors (columns): -0.036 -0.037 0.027 0.940 -0.336 0.798 -0.092 -0.038 0.225 0.550 0.058 0.816 -0.573 0.048 -0.008 -0.301 0.471 0.646 0.164 0.493 0.517 0.321 0.502 -0.190 -0.584 occupation matrix ns (before diag.): 0.983 0.007 0.008 0.000 0.009 0.007 0.787 0.004 0.085 -0.120 0.008 0.004 0.817 -0.090 -0.074 0.000 0.085 -0.090 0.901 0.009 0.009 -0.120 -0.074 0.009 0.877 SPIN 2 eigenvalues: 0.071 0.074 0.076 0.197 0.210 eigenvectors (columns): -0.287 -0.337 0.896 -0.026 -0.022 -0.508 0.312 -0.026 -0.011 0.803 0.226 0.453 0.267 0.820 -0.012 -0.651 -0.376 -0.342 0.495 -0.270 0.430 -0.665 -0.091 0.287 0.531 occupation matrix ns (before diag.): 0.076 -0.003 -0.002 -0.002 -0.002 -0.003 0.161 -0.002 -0.031 0.058 -0.002 -0.002 0.157 0.050 0.028 -0.002 -0.031 0.050 0.113 -0.001 -0.002 0.058 0.028 -0.001 0.122 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 4.40239 0.60423 5.00662 Atomic magnetic moment for atom 3 = 3.79815 SPIN 1 eigenvalues: 0.675 0.770 0.983 0.983 0.991 eigenvectors (columns): -0.041 -0.046 -0.203 -0.903 -0.374 0.700 0.399 -0.016 -0.267 0.528 -0.416 0.705 0.559 -0.131 -0.030 -0.525 0.228 -0.661 -0.039 0.483 0.244 0.538 -0.457 0.308 -0.589 occupation matrix ns (before diag.): 0.984 0.011 0.002 -0.006 0.010 0.011 0.800 0.030 0.096 -0.101 0.002 0.030 0.824 -0.102 -0.049 -0.006 0.096 -0.102 0.889 0.011 0.010 -0.101 -0.049 0.011 0.906 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.183 0.206 eigenvectors (columns): 0.103 0.714 0.692 -0.022 -0.023 0.383 0.298 -0.326 0.548 0.598 -0.425 0.307 -0.253 0.590 -0.559 0.787 -0.208 0.086 0.202 -0.538 -0.208 -0.514 0.586 0.557 0.198 occupation matrix ns (before diag.): 0.074 -0.004 -0.000 0.001 0.000 -0.004 0.153 -0.008 -0.032 0.050 -0.000 -0.008 0.152 0.055 0.021 0.001 -0.032 0.055 0.112 -0.001 0.000 0.050 0.021 -0.001 0.113 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 4.48938 0.55362 5.04300 Atomic magnetic moment for atom 4 = 3.93577 SPIN 1 eigenvalues: 0.734 0.783 0.986 0.991 0.995 eigenvectors (columns): -0.041 0.002 -0.267 -0.584 0.766 0.299 0.749 0.566 -0.116 0.123 0.714 -0.332 0.032 -0.512 -0.341 0.364 -0.455 0.395 0.479 0.524 0.516 0.347 -0.672 0.391 0.091 occupation matrix ns (before diag.): 0.992 0.004 0.007 0.006 0.005 0.004 0.850 -0.003 0.042 -0.092 0.007 -0.003 0.838 -0.099 -0.071 0.006 0.042 -0.099 0.914 -0.014 0.005 -0.092 -0.071 -0.014 0.895 SPIN 2 eigenvalues: 0.064 0.066 0.069 0.170 0.184 eigenvectors (columns): -0.644 0.671 -0.367 -0.003 -0.037 0.317 0.059 -0.498 0.675 0.439 0.321 0.457 0.211 -0.461 0.656 -0.239 -0.527 -0.572 -0.479 0.331 -0.570 -0.246 0.496 0.320 0.516 occupation matrix ns (before diag.): 0.066 -0.001 -0.002 -0.001 -0.004 -0.001 0.137 0.001 -0.015 0.049 -0.002 0.001 0.139 0.048 0.025 -0.001 -0.015 0.048 0.104 0.003 -0.004 0.049 0.025 0.003 0.108 ------------------------ ATOM 21 ------------------------ Tr[ns( 21)] (up, down, total) = 4.40566 0.60815 5.01382 Atomic magnetic moment for atom 21 = 3.79751 SPIN 1 eigenvalues: 0.696 0.748 0.985 0.988 0.989 eigenvectors (columns): -0.000 -0.068 0.986 -0.088 0.124 -0.225 -0.806 -0.084 -0.521 -0.146 0.756 -0.239 0.073 0.193 -0.573 0.406 -0.403 -0.104 0.247 0.775 -0.461 -0.355 0.069 0.789 -0.186 occupation matrix ns (before diag.): 0.984 -0.013 -0.004 -0.006 -0.006 -0.013 0.818 0.004 -0.051 -0.099 -0.004 0.004 0.807 -0.113 0.082 -0.006 -0.051 -0.113 0.901 0.020 -0.006 -0.099 0.082 0.020 0.896 SPIN 2 eigenvalues: 0.070 0.073 0.076 0.188 0.202 eigenvectors (columns): 0.402 0.601 0.689 0.051 0.008 0.411 0.087 -0.376 0.763 0.317 -0.346 0.449 -0.206 0.334 -0.724 0.122 -0.653 0.472 0.410 -0.409 -0.731 0.058 0.345 0.367 0.456 occupation matrix ns (before diag.): 0.074 0.003 0.001 0.003 0.004 0.003 0.153 0.000 0.019 0.051 0.001 0.000 0.153 0.054 -0.029 0.003 0.019 0.054 0.114 -0.006 0.004 0.051 -0.029 -0.006 0.114 ------------------------ ATOM 22 ------------------------ Tr[ns( 22)] (up, down, total) = 4.44908 0.57881 5.02789 Atomic magnetic moment for atom 22 = 3.87027 SPIN 1 eigenvalues: 0.727 0.756 0.985 0.989 0.992 eigenvectors (columns): -0.001 0.020 0.167 0.063 0.984 0.310 0.753 0.563 -0.093 -0.105 -0.710 0.323 0.052 0.621 -0.056 -0.357 0.477 -0.519 -0.602 0.117 0.522 0.318 -0.619 0.489 0.068 occupation matrix ns (before diag.): 0.992 -0.004 -0.002 -0.002 -0.001 -0.004 0.831 0.001 -0.054 -0.097 -0.002 0.001 0.832 -0.102 0.073 -0.002 -0.054 -0.102 0.902 0.013 -0.001 -0.097 0.073 0.013 0.893 SPIN 2 eigenvalues: 0.067 0.070 0.071 0.182 0.189 eigenvectors (columns): 0.554 0.819 0.149 0.019 0.009 0.360 -0.189 -0.413 0.664 0.473 -0.346 0.303 -0.401 0.476 -0.634 0.176 -0.262 0.740 0.509 -0.307 -0.643 0.366 0.315 0.271 0.530 occupation matrix ns (before diag.): 0.069 0.001 0.001 0.001 0.002 0.001 0.146 0.000 0.020 0.050 0.001 0.000 0.143 0.050 -0.026 0.001 0.020 0.050 0.111 -0.003 0.002 0.050 -0.026 -0.003 0.110 ------------------------ ATOM 23 ------------------------ Tr[ns( 23)] (up, down, total) = 4.40317 0.60360 5.00677 Atomic magnetic moment for atom 23 = 3.79958 SPIN 1 eigenvalues: 0.687 0.759 0.983 0.986 0.988 eigenvectors (columns): -0.026 0.016 0.785 0.614 0.079 -0.805 0.185 -0.209 0.285 -0.438 0.170 0.775 0.313 -0.365 -0.372 -0.209 0.548 -0.186 0.114 0.779 -0.527 -0.252 0.456 -0.629 0.236 occupation matrix ns (before diag.): 0.984 -0.007 -0.002 -0.003 -0.004 -0.007 0.785 0.009 -0.074 -0.116 -0.002 0.009 0.841 -0.087 0.070 -0.003 -0.074 -0.087 0.906 -0.001 -0.004 -0.116 0.070 -0.001 0.888 SPIN 2 eigenvalues: 0.069 0.071 0.074 0.186 0.203 eigenvectors (columns): -0.298 0.526 0.796 -0.013 0.019 -0.485 -0.305 -0.002 -0.129 0.809 0.257 -0.404 0.353 -0.794 -0.124 0.014 0.671 -0.451 -0.563 0.171 0.780 0.132 0.195 0.187 0.548 occupation matrix ns (before diag.): 0.073 0.002 0.002 0.000 0.002 0.002 0.159 -0.001 0.027 0.056 0.002 -0.001 0.146 0.048 -0.026 0.000 0.027 0.048 0.112 -0.000 0.002 0.056 -0.026 -0.000 0.114 ------------------------ ATOM 24 ------------------------ Tr[ns( 24)] (up, down, total) = 4.40022 0.60626 5.00648 Atomic magnetic moment for atom 24 = 3.79396 SPIN 1 eigenvalues: 0.695 0.749 0.983 0.986 0.988 eigenvectors (columns): -0.058 0.023 -0.744 -0.665 -0.021 -0.770 -0.288 0.188 -0.138 -0.519 -0.290 0.750 0.380 -0.382 0.253 -0.469 0.338 -0.509 0.618 0.159 -0.316 -0.490 0.084 -0.108 0.801 occupation matrix ns (before diag.): 0.983 -0.011 -0.008 -0.011 -0.002 -0.011 0.794 -0.014 -0.082 -0.105 -0.008 -0.014 0.828 -0.099 0.061 -0.011 -0.082 -0.099 0.894 -0.003 -0.002 -0.105 0.061 -0.003 0.901 SPIN 2 eigenvalues: 0.068 0.073 0.074 0.188 0.203 eigenvectors (columns): -0.235 0.524 -0.817 -0.011 0.039 0.510 -0.136 -0.206 0.429 0.704 0.225 0.483 0.274 -0.679 0.424 -0.595 -0.531 -0.142 -0.328 0.486 -0.530 0.438 0.441 0.497 0.294 occupation matrix ns (before diag.): 0.074 0.004 0.003 0.002 -0.000 0.004 0.157 0.005 0.030 0.052 0.003 0.005 0.149 0.053 -0.022 0.002 0.030 0.053 0.114 -0.002 -0.000 0.052 -0.022 -0.002 0.112 ------------------------ ATOM 41 ------------------------ Tr[ns( 41)] (up, down, total) = 4.40724 0.59883 5.00608 Atomic magnetic moment for atom 41 = 3.80841 SPIN 1 eigenvalues: 0.686 0.766 0.983 0.985 0.988 eigenvectors (columns): -0.023 -0.064 -0.004 0.681 0.729 -0.122 0.804 -0.540 -0.123 0.179 0.780 0.073 -0.283 0.419 -0.362 0.531 -0.237 -0.159 -0.586 0.542 0.308 0.537 0.777 -0.050 0.108 occupation matrix ns (before diag.): 0.985 0.011 0.005 0.002 0.010 0.011 0.838 0.015 0.061 -0.083 0.005 0.015 0.802 -0.121 -0.080 0.002 0.061 -0.121 0.889 -0.021 0.010 -0.083 -0.080 -0.021 0.892 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.185 0.202 eigenvectors (columns): -0.431 0.761 -0.482 -0.051 -0.019 -0.072 -0.298 -0.494 0.814 0.017 -0.549 -0.208 0.137 -0.057 0.796 0.639 0.037 -0.508 -0.249 0.520 0.315 0.536 0.498 0.520 0.309 occupation matrix ns (before diag.): 0.071 -0.004 -0.002 0.001 -0.004 -0.004 0.147 -0.004 -0.021 0.048 -0.002 -0.004 0.153 0.057 0.029 0.001 -0.021 0.057 0.113 0.005 -0.004 0.048 0.029 0.005 0.114 ------------------------ ATOM 42 ------------------------ Tr[ns( 42)] (up, down, total) = 4.37230 0.62222 4.99453 Atomic magnetic moment for atom 42 = 3.75008 SPIN 1 eigenvalues: 0.671 0.749 0.983 0.983 0.987 eigenvectors (columns): 0.033 0.063 -0.753 0.513 0.407 -0.656 -0.486 0.333 0.416 0.221 0.515 -0.607 -0.028 0.376 -0.473 0.534 -0.168 0.376 -0.047 0.737 -0.134 -0.602 -0.425 -0.648 0.135 occupation matrix ns (before diag.): 0.982 0.014 0.003 -0.002 0.010 0.014 0.793 0.036 0.091 -0.096 0.003 0.036 0.815 -0.111 -0.064 -0.002 0.091 -0.111 0.890 -0.001 0.010 -0.096 -0.064 -0.001 0.892 SPIN 2 eigenvalues: 0.071 0.073 0.075 0.193 0.210 eigenvectors (columns): -0.260 0.425 0.865 0.045 0.027 -0.484 0.229 -0.210 -0.546 -0.609 0.254 0.515 -0.165 -0.572 0.562 -0.667 -0.476 0.028 -0.211 0.532 0.434 -0.524 0.423 -0.572 -0.175 occupation matrix ns (before diag.): 0.075 -0.006 -0.001 0.000 -0.003 -0.006 0.159 -0.009 -0.031 0.052 -0.001 -0.009 0.155 0.056 0.026 0.000 -0.031 0.056 0.116 0.003 -0.003 0.052 0.026 0.003 0.117 ------------------------ ATOM 43 ------------------------ Tr[ns( 43)] (up, down, total) = 4.45650 0.57119 5.02768 Atomic magnetic moment for atom 43 = 3.88531 SPIN 1 eigenvalues: 0.715 0.775 0.985 0.989 0.992 eigenvectors (columns): 0.019 0.021 -0.146 0.021 0.989 -0.369 -0.695 -0.251 -0.563 -0.004 -0.699 0.394 0.528 -0.264 0.089 -0.277 0.522 -0.790 -0.110 -0.120 -0.546 -0.297 -0.111 0.775 -0.016 occupation matrix ns (before diag.): 0.992 0.005 0.003 -0.002 0.004 0.005 0.848 -0.012 0.049 -0.099 0.003 -0.012 0.821 -0.095 -0.079 -0.002 0.049 -0.095 0.907 -0.008 0.004 -0.099 -0.079 -0.008 0.888 SPIN 2 eigenvalues: 0.067 0.069 0.069 0.178 0.188 eigenvectors (columns): -0.756 0.654 0.012 -0.009 -0.018 0.385 0.466 0.014 0.666 0.437 0.017 0.042 -0.586 -0.463 0.664 0.210 0.231 0.753 -0.495 0.300 -0.485 -0.548 0.298 0.312 0.528 occupation matrix ns (before diag.): 0.068 -0.001 -0.001 0.000 -0.002 -0.001 0.140 0.001 -0.021 0.051 -0.001 0.001 0.145 0.049 0.026 0.000 -0.021 0.049 0.106 0.002 -0.002 0.051 0.026 0.002 0.112 ------------------------ ATOM 44 ------------------------ Tr[ns( 44)] (up, down, total) = 4.38577 0.61635 5.00212 Atomic magnetic moment for atom 44 = 3.76942 SPIN 1 eigenvalues: 0.682 0.747 0.983 0.985 0.988 eigenvectors (columns): -0.022 -0.024 -0.747 0.663 -0.042 0.794 -0.094 -0.158 -0.189 -0.548 0.060 0.826 0.318 0.372 -0.275 -0.292 0.466 -0.547 -0.617 -0.132 0.530 0.303 -0.132 -0.071 0.778 occupation matrix ns (before diag.): 0.984 0.005 0.006 -0.000 0.005 0.005 0.793 0.005 0.081 -0.122 0.006 0.005 0.822 -0.086 -0.070 -0.000 0.081 -0.086 0.907 0.013 0.005 -0.122 -0.070 0.013 0.880 SPIN 2 eigenvalues: 0.069 0.074 0.076 0.191 0.207 eigenvectors (columns): -0.323 0.612 -0.721 -0.023 -0.007 -0.539 -0.262 0.011 0.023 0.800 0.141 -0.374 -0.406 0.821 -0.046 -0.555 0.330 0.516 0.485 -0.287 0.526 0.555 0.221 0.301 0.525 occupation matrix ns (before diag.): 0.075 -0.002 -0.001 -0.003 -0.001 -0.002 0.157 -0.002 -0.031 0.058 -0.001 -0.002 0.153 0.048 0.025 -0.003 -0.031 0.048 0.111 -0.001 -0.001 0.058 0.025 -0.001 0.120 ------------------------ ATOM 61 ------------------------ Tr[ns( 61)] (up, down, total) = 4.38673 0.60874 4.99548 Atomic magnetic moment for atom 61 = 3.77799 SPIN 1 eigenvalues: 0.671 0.764 0.982 0.983 0.987 eigenvectors (columns): -0.010 0.034 -0.301 -0.875 0.377 -0.663 0.490 -0.474 0.059 -0.304 0.451 0.658 -0.218 0.300 0.475 -0.015 0.567 0.719 -0.326 -0.235 -0.597 -0.062 0.348 0.185 0.696 occupation matrix ns (before diag.): 0.983 -0.006 -0.003 -0.005 -0.000 -0.006 0.793 0.022 -0.064 -0.117 -0.003 0.022 0.825 -0.080 0.094 -0.005 -0.064 -0.080 0.912 0.004 -0.000 -0.117 0.094 0.004 0.873 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.187 0.208 eigenvectors (columns): 0.296 0.593 0.749 -0.013 0.013 0.513 -0.262 -0.015 -0.346 0.740 -0.218 -0.391 0.389 -0.737 -0.324 -0.121 0.651 -0.478 -0.577 0.035 -0.766 0.062 0.244 0.064 0.588 occupation matrix ns (before diag.): 0.073 0.001 0.002 -0.000 0.003 0.001 0.159 -0.003 0.027 0.058 0.002 -0.003 0.149 0.047 -0.032 -0.000 0.027 0.047 0.111 -0.002 0.003 0.058 -0.032 -0.002 0.117 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 4.48917 0.54680 5.03598 Atomic magnetic moment for atom 62 = 3.94237 SPIN 1 eigenvalues: 0.735 0.788 0.985 0.988 0.992 eigenvectors (columns): -0.011 0.032 0.170 -0.034 0.984 -0.321 0.736 -0.373 -0.464 0.021 -0.715 -0.321 0.469 -0.396 -0.092 -0.611 0.089 -0.228 0.751 0.056 0.105 0.588 0.748 0.253 -0.139 occupation matrix ns (before diag.): 0.992 -0.005 -0.001 -0.002 -0.004 -0.005 0.853 -0.010 -0.063 -0.077 -0.001 -0.010 0.837 -0.105 0.056 -0.002 -0.063 -0.105 0.892 0.006 -0.004 -0.077 0.056 0.006 0.915 SPIN 2 eigenvalues: 0.062 0.066 0.068 0.169 0.182 eigenvectors (columns): 0.612 0.733 -0.297 -0.021 0.017 0.093 -0.305 -0.492 -0.765 0.268 0.463 -0.287 0.269 0.261 0.750 -0.625 0.495 -0.029 -0.044 0.601 0.109 0.206 0.773 -0.587 -0.062 occupation matrix ns (before diag.): 0.065 0.002 -0.000 0.003 0.000 0.002 0.135 0.002 0.023 0.043 -0.000 0.002 0.138 0.053 -0.021 0.003 0.023 0.053 0.107 -0.001 0.000 0.043 -0.021 -0.001 0.103 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 4.42772 0.58462 5.01235 Atomic magnetic moment for atom 63 = 3.84310 SPIN 1 eigenvalues: 0.690 0.782 0.983 0.985 0.988 eigenvectors (columns): -0.054 -0.033 -0.866 -0.496 -0.006 -0.653 -0.503 0.213 -0.262 -0.453 -0.492 0.621 -0.242 0.439 -0.348 -0.550 0.211 0.152 -0.227 0.761 -0.162 -0.562 -0.351 0.664 0.307 occupation matrix ns (before diag.): 0.982 -0.013 -0.004 -0.007 -0.007 -0.013 0.808 -0.031 -0.085 -0.089 -0.004 -0.031 0.835 -0.107 0.047 -0.007 -0.085 -0.107 0.888 -0.001 -0.007 -0.089 0.047 -0.001 0.913 SPIN 2 eigenvalues: 0.067 0.069 0.073 0.178 0.199 eigenvectors (columns): -0.011 0.829 0.557 0.018 0.042 -0.344 -0.282 0.351 0.584 0.582 -0.471 0.197 -0.327 -0.554 0.570 0.787 -0.104 0.135 -0.218 0.552 0.202 0.428 -0.665 0.552 0.173 occupation matrix ns (before diag.): 0.070 0.005 0.001 0.003 0.001 0.005 0.150 0.007 0.029 0.047 0.001 0.007 0.144 0.055 -0.019 0.003 0.029 0.055 0.112 -0.001 0.001 0.047 -0.019 -0.001 0.107 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 4.37730 0.61754 4.99484 Atomic magnetic moment for atom 64 = 3.75977 SPIN 1 eigenvalues: 0.678 0.747 0.983 0.983 0.987 eigenvectors (columns): 0.023 0.084 0.428 0.854 -0.283 0.356 0.751 0.405 -0.174 0.339 -0.685 0.378 0.204 -0.290 -0.511 -0.291 0.483 -0.684 0.387 0.254 0.564 0.231 -0.378 -0.078 -0.693 occupation matrix ns (before diag.): 0.981 -0.018 -0.002 -0.008 -0.008 -0.018 0.812 0.007 -0.054 -0.103 -0.002 0.007 0.807 -0.104 0.098 -0.008 -0.054 -0.104 0.902 0.023 -0.008 -0.103 0.098 0.023 0.875 SPIN 2 eigenvalues: 0.070 0.074 0.075 0.192 0.207 eigenvectors (columns): -0.494 -0.120 0.859 0.055 0.028 -0.430 -0.169 -0.330 0.688 0.453 0.258 -0.549 0.063 0.475 -0.635 0.055 0.808 0.123 0.489 -0.298 0.708 -0.049 0.367 0.244 0.550 occupation matrix ns (before diag.): 0.074 0.005 0.001 0.002 0.005 0.005 0.157 0.001 0.022 0.054 0.001 0.001 0.154 0.053 -0.034 0.002 0.022 0.053 0.114 -0.008 0.005 0.054 -0.034 -0.008 0.119 ------------------------ ATOM 81 ------------------------ Tr[ns( 81)] (up, down, total) = 4.40927 0.59776 5.00702 Atomic magnetic moment for atom 81 = 3.81151 SPIN 1 eigenvalues: 0.695 0.758 0.983 0.985 0.988 eigenvectors (columns): -0.026 -0.061 -0.854 -0.516 0.009 0.720 0.375 -0.211 0.277 0.469 -0.397 0.703 -0.286 0.405 -0.320 -0.510 0.253 0.141 -0.225 0.778 0.250 0.545 0.352 -0.666 -0.269 occupation matrix ns (before diag.): 0.983 0.010 0.006 -0.000 0.010 0.010 0.803 0.023 0.086 -0.099 0.006 0.023 0.827 -0.100 -0.058 -0.000 0.086 -0.100 0.896 0.005 0.010 -0.099 -0.058 0.005 0.900 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.186 0.199 eigenvectors (columns): -0.013 0.811 -0.583 0.038 0.014 -0.331 0.301 0.376 -0.553 -0.594 0.468 0.223 0.276 -0.579 0.566 -0.809 -0.077 -0.089 -0.199 0.540 0.128 -0.442 -0.659 -0.564 -0.188 occupation matrix ns (before diag.): 0.072 -0.004 -0.002 0.000 -0.002 -0.004 0.151 -0.005 -0.029 0.050 -0.002 -0.005 0.150 0.053 0.024 0.000 -0.029 0.053 0.111 0.000 -0.002 0.050 0.024 0.000 0.113 ------------------------ ATOM 82 ------------------------ Tr[ns( 82)] (up, down, total) = 4.37872 0.61644 4.99516 Atomic magnetic moment for atom 82 = 3.76228 SPIN 1 eigenvalues: 0.697 0.730 0.982 0.983 0.987 eigenvectors (columns): -0.050 -0.003 0.655 0.658 0.367 0.697 -0.408 -0.400 0.252 0.354 0.353 0.730 0.088 -0.325 0.478 -0.074 0.537 -0.498 0.630 -0.246 0.618 0.107 0.393 0.031 -0.671 occupation matrix ns (before diag.): 0.983 0.010 0.006 -0.001 0.008 0.010 0.802 0.006 0.070 -0.113 0.006 0.006 0.813 -0.092 -0.083 -0.001 0.070 -0.092 0.908 -0.001 0.008 -0.113 -0.083 -0.001 0.872 SPIN 2 eigenvalues: 0.070 0.072 0.075 0.195 0.204 eigenvectors (columns): -0.015 0.743 0.668 -0.017 -0.037 -0.591 0.000 0.023 -0.229 0.773 -0.044 -0.374 0.445 0.790 0.188 -0.379 0.493 -0.549 0.548 -0.111 0.711 0.256 -0.231 0.150 0.595 occupation matrix ns (before diag.): 0.074 -0.003 -0.002 -0.002 -0.004 -0.003 0.157 -0.003 -0.027 0.057 -0.002 -0.003 0.154 0.050 0.029 -0.002 -0.027 0.050 0.111 0.002 -0.004 0.057 0.029 0.002 0.121 ------------------------ ATOM 83 ------------------------ Tr[ns( 83)] (up, down, total) = 4.38734 0.60945 4.99678 Atomic magnetic moment for atom 83 = 3.77789 SPIN 1 eigenvalues: 0.702 0.734 0.983 0.983 0.987 eigenvectors (columns): 0.038 0.018 0.664 0.658 -0.353 -0.243 -0.769 -0.404 0.256 -0.349 -0.759 0.290 0.106 -0.325 -0.473 -0.313 0.457 -0.490 0.629 0.240 -0.516 -0.341 0.380 0.024 0.687 occupation matrix ns (before diag.): 0.983 0.007 0.007 0.001 0.006 0.007 0.820 0.004 0.066 -0.101 0.007 0.004 0.801 -0.100 -0.087 0.001 0.066 -0.100 0.903 -0.006 0.006 -0.101 -0.087 -0.006 0.881 SPIN 2 eigenvalues: 0.070 0.071 0.073 0.194 0.200 eigenvectors (columns): -0.306 0.365 -0.878 -0.004 -0.035 0.546 0.177 -0.138 0.660 0.465 0.147 -0.492 -0.279 -0.499 0.640 0.201 0.765 0.240 -0.501 0.255 -0.739 0.090 0.272 0.253 0.555 occupation matrix ns (before diag.): 0.073 -0.002 -0.002 -0.001 -0.003 -0.002 0.152 -0.002 -0.025 0.054 -0.002 -0.002 0.155 0.052 0.030 -0.001 -0.025 0.052 0.111 0.003 -0.003 0.054 0.030 0.003 0.119 ------------------------ ATOM 84 ------------------------ Tr[ns( 84)] (up, down, total) = 4.47901 0.55455 5.03356 Atomic magnetic moment for atom 84 = 3.92446 SPIN 1 eigenvalues: 0.747 0.766 0.985 0.988 0.992 eigenvectors (columns): 0.031 0.047 0.161 0.031 0.985 -0.736 -0.315 0.381 -0.462 -0.009 0.332 -0.714 0.492 0.365 -0.068 0.486 -0.348 -0.262 -0.755 0.068 -0.332 -0.518 -0.720 0.287 0.144 occupation matrix ns (before diag.): 0.991 0.009 0.005 0.000 0.009 0.009 0.835 0.008 0.062 -0.094 0.005 0.008 0.848 -0.094 -0.055 0.000 0.062 -0.094 0.904 -0.002 0.009 -0.094 -0.055 -0.002 0.901 SPIN 2 eigenvalues: 0.065 0.066 0.068 0.176 0.180 eigenvectors (columns): 0.600 0.777 -0.184 0.038 0.011 -0.135 0.264 0.516 -0.629 -0.500 0.453 -0.267 0.285 -0.483 0.639 -0.645 0.485 -0.055 -0.154 0.568 -0.020 -0.140 -0.785 -0.588 -0.138 occupation matrix ns (before diag.): 0.066 -0.003 -0.002 0.000 -0.002 -0.003 0.139 -0.003 -0.022 0.048 -0.002 -0.003 0.138 0.050 0.021 0.000 -0.022 0.050 0.105 0.001 -0.002 0.048 0.021 0.001 0.107 ------------------------ ATOM 101 ------------------------ Tr[ns(101)] (up, down, total) = 4.38425 0.61803 5.00228 Atomic magnetic moment for atom 101 = 3.76623 SPIN 1 eigenvalues: 0.682 0.745 0.984 0.985 0.988 eigenvectors (columns): 0.023 0.043 -0.826 0.561 0.002 0.632 0.522 0.162 0.174 -0.521 -0.492 0.636 0.309 0.425 0.277 -0.051 0.567 -0.436 -0.683 0.142 0.596 0.019 0.078 0.087 0.794 occupation matrix ns (before diag.): 0.984 -0.010 -0.003 -0.006 -0.004 -0.010 0.800 0.014 -0.061 -0.118 -0.003 0.014 0.815 -0.094 0.087 -0.006 -0.061 -0.094 0.907 0.007 -0.004 -0.118 0.087 0.007 0.879 SPIN 2 eigenvalues: 0.070 0.074 0.076 0.192 0.206 eigenvectors (columns): 0.307 0.671 0.674 -0.018 0.021 0.531 -0.230 -0.045 -0.386 0.717 -0.158 -0.370 0.432 -0.721 -0.363 -0.177 0.598 -0.529 -0.575 -0.020 -0.753 0.049 0.277 0.007 0.595 occupation matrix ns (before diag.): 0.074 0.002 0.001 0.001 0.003 0.002 0.159 -0.001 0.025 0.058 0.001 -0.001 0.153 0.049 -0.029 0.001 0.025 0.049 0.113 -0.003 0.003 0.058 -0.029 -0.003 0.119 ------------------------ ATOM 102 ------------------------ Tr[ns(102)] (up, down, total) = 4.46064 0.56909 5.02973 Atomic magnetic moment for atom 102 = 3.89154 SPIN 1 eigenvalues: 0.741 0.753 0.986 0.988 0.992 eigenvectors (columns): 0.010 0.048 0.154 -0.010 0.987 0.596 0.532 -0.256 -0.544 0.003 -0.516 0.597 -0.545 0.276 0.064 -0.101 0.593 0.778 0.102 -0.148 0.607 0.083 -0.085 0.786 0.011 occupation matrix ns (before diag.): 0.992 -0.007 -0.005 -0.007 -0.002 -0.007 0.834 0.001 -0.059 -0.100 -0.005 0.001 0.838 -0.095 0.066 -0.007 -0.059 -0.095 0.902 0.004 -0.002 -0.100 0.066 0.004 0.896 SPIN 2 eigenvalues: 0.066 0.068 0.070 0.181 0.184 eigenvectors (columns): -0.555 0.828 -0.069 0.006 -0.029 0.487 0.291 -0.161 -0.356 -0.725 0.106 0.102 0.585 0.709 -0.366 -0.398 -0.337 -0.614 0.380 -0.454 -0.533 -0.325 0.500 -0.476 -0.366 occupation matrix ns (before diag.): 0.068 0.003 0.002 0.001 0.000 0.003 0.143 0.002 0.023 0.050 0.002 0.002 0.141 0.049 -0.022 0.001 0.023 0.049 0.109 -0.002 0.000 0.050 -0.022 -0.002 0.109 ------------------------ ATOM 103 ------------------------ Tr[ns(103)] (up, down, total) = 4.41697 0.59223 5.00920 Atomic magnetic moment for atom 103 = 3.82474 SPIN 1 eigenvalues: 0.689 0.771 0.983 0.985 0.988 eigenvectors (columns): 0.041 0.019 -0.012 0.650 0.758 0.549 0.610 -0.530 0.131 -0.165 0.588 -0.513 0.244 0.429 -0.384 0.592 -0.090 0.210 -0.600 0.488 0.031 0.596 0.784 0.125 -0.112 occupation matrix ns (before diag.): 0.986 -0.010 -0.006 -0.006 -0.003 -0.010 0.816 -0.028 -0.085 -0.082 -0.006 -0.028 0.827 -0.114 0.060 -0.006 -0.085 -0.114 0.880 0.005 -0.003 -0.082 0.060 0.005 0.908 SPIN 2 eigenvalues: 0.068 0.069 0.073 0.182 0.200 eigenvectors (columns): -0.496 -0.489 -0.716 -0.017 -0.036 -0.075 0.503 -0.251 -0.675 -0.473 -0.515 0.073 0.329 0.445 -0.651 0.674 -0.396 -0.169 0.107 -0.590 -0.170 -0.588 0.536 -0.579 -0.057 occupation matrix ns (before diag.): 0.071 0.004 0.001 0.004 -0.000 0.004 0.150 0.006 0.029 0.047 0.001 0.006 0.147 0.056 -0.024 0.004 0.029 0.056 0.116 -0.003 -0.000 0.047 -0.024 -0.003 0.108 ------------------------ ATOM 104 ------------------------ Tr[ns(104)] (up, down, total) = 4.35839 0.63278 4.99117 Atomic magnetic moment for atom 104 = 3.72561 SPIN 1 eigenvalues: 0.683 0.722 0.983 0.983 0.987 eigenvectors (columns): 0.004 -0.055 0.905 -0.051 -0.419 0.009 -0.835 0.022 -0.504 0.218 0.783 -0.015 0.245 0.269 0.505 0.483 -0.319 -0.338 0.216 -0.710 -0.392 -0.444 0.081 0.790 0.134 occupation matrix ns (before diag.): 0.983 -0.012 -0.002 -0.004 -0.006 -0.012 0.801 -0.005 -0.071 -0.095 -0.002 -0.005 0.800 -0.116 0.090 -0.004 -0.071 -0.116 0.888 0.019 -0.006 -0.095 0.090 0.019 0.886 SPIN 2 eigenvalues: 0.072 0.074 0.077 0.200 0.209 eigenvectors (columns): -0.174 0.538 -0.824 0.048 0.004 -0.317 0.329 0.329 0.805 0.186 0.507 0.319 0.110 0.202 -0.767 -0.349 -0.653 -0.333 0.369 -0.453 0.700 -0.274 -0.301 0.415 0.415 occupation matrix ns (before diag.): 0.076 0.004 0.001 0.003 0.004 0.004 0.161 0.002 0.025 0.053 0.001 0.002 0.158 0.057 -0.033 0.003 0.025 0.057 0.119 -0.005 0.004 0.053 -0.033 -0.005 0.118 Number of occupied Hubbard levels = 120.2510 ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 51403 PWs) bands (ev): -70.1354 -70.1087 -70.0908 -70.0864 -70.0835 -70.0769 -70.0665 -70.0645 -70.0573 -70.0418 -70.0260 -70.0258 -70.0141 -70.0112 -70.0084 -70.0068 -69.9628 -69.9566 -69.9309 -69.9293 -69.9086 -69.8791 -69.8481 -69.8314 -38.8394 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-2.1569 5.2860 5.2900 5.2932 5.3524 5.3988 5.4222 5.4549 5.4913 5.5017 5.5033 5.5954 5.6125 5.6338 5.6345 5.6574 5.6668 5.6758 5.6766 5.6851 5.6875 5.6944 5.7367 5.7409 5.7686 5.7870 5.8079 5.8080 5.8241 5.8477 5.9575 5.9685 5.9741 5.9793 5.9829 6.0014 6.0110 6.0138 6.0161 6.0180 6.0245 6.0269 6.0286 6.0331 6.0392 6.0412 6.0572 6.0722 6.0890 6.1016 6.1036 6.1204 6.1261 6.1289 6.1339 6.1611 6.1718 6.1842 6.1892 6.1965 6.2098 6.2174 6.2384 6.2584 6.2879 6.2970 6.3121 6.3264 6.3353 6.3432 6.3503 6.3606 6.3642 6.3729 6.3880 6.3936 6.4035 6.4069 6.4185 6.4358 6.4545 6.4617 6.4647 6.4696 6.4791 6.4840 6.5110 6.5407 6.5601 6.5663 6.5792 6.5850 6.5869 6.6061 6.6165 6.6310 6.6375 6.6594 6.6773 6.7211 6.7438 6.7694 6.7761 6.8752 6.8819 6.8956 6.9261 6.9379 6.9464 6.9717 6.9929 7.0083 7.0251 7.0604 7.0671 7.0993 7.1498 7.1614 7.1697 7.2038 7.2203 7.2613 7.2779 7.3117 7.3306 7.3459 7.3499 7.3653 7.3884 7.4101 7.4211 7.4556 7.4577 7.4816 7.4982 7.5075 7.5390 7.6223 7.6404 7.6487 7.6649 7.7810 8.2252 8.3322 8.3935 8.4511 8.5414 8.5610 8.5753 8.5819 8.6032 8.7181 8.7193 8.7703 8.7909 8.8128 8.8684 9.1052 9.1200 9.1431 9.1658 9.1820 9.1897 9.1976 9.2202 9.2310 9.2379 9.2471 9.2691 9.2806 9.3012 9.3082 9.3221 9.3285 9.3368 9.3501 9.3753 9.3944 9.3996 9.4188 9.4267 9.4433 9.4683 9.4748 9.4895 9.5143 9.5350 9.5448 9.5618 9.5698 9.5835 9.5924 9.6057 9.6199 9.6266 9.6408 9.6438 9.6528 9.6566 9.6701 9.6831 9.6862 9.6942 9.7016 9.7245 9.7331 9.7436 9.7550 9.7595 9.7755 9.7895 9.7900 9.8060 9.8198 9.8245 9.8459 9.8570 9.8787 9.8876 9.8931 9.8958 9.9047 9.9222 9.9367 9.9398 9.9481 9.9584 9.9649 9.9736 9.9790 9.9839 9.9925 10.0033 10.0276 10.0416 10.0464 10.0626 10.0847 10.1010 10.1152 10.1173 10.1256 10.1443 10.1474 10.1553 10.1678 10.1720 10.1768 10.1883 10.1932 10.2008 10.2151 10.2195 10.2223 10.2338 10.2344 10.2447 10.2454 10.2575 10.2660 10.2740 10.2818 10.3096 10.3307 10.3527 10.3613 10.3683 10.3748 10.3958 10.3998 10.4119 10.4221 10.4272 10.4373 10.4486 10.4522 10.4605 10.4742 10.4829 10.4971 10.5161 10.5249 10.5501 10.5581 10.5638 10.5677 10.5817 10.6039 10.6100 10.6385 10.6692 10.7092 10.8321 10.8431 11.3073 11.3595 11.4037 11.5702 11.6249 11.6522 11.6801 11.6877 11.7121 11.7477 11.8273 11.8456 11.8768 12.1258 12.1804 12.1953 12.2380 12.2721 12.3202 12.5367 12.5730 12.6164 12.7169 12.7624 12.8227 12.8964 12.9256 12.9791 13.3691 13.3801 13.3937 13.4025 13.4245 13.4502 13.4809 13.4861 13.5387 13.5578 14.2838 14.3008 14.3282 14.3522 14.3765 15.2742 15.3567 15.3900 15.3917 15.4017 15.4079 15.4092 15.4180 15.4223 15.4306 15.4352 15.4398 15.4441 15.4467 15.4471 15.4502 15.4540 15.4586 15.4623 15.4697 15.4760 15.4786 15.4859 15.4927 15.4951 15.5025 15.5063 15.5095 15.5164 15.5190 k =-0.0002-0.5840-0.0004 ( 51370 PWs) bands (ev): -70.1355 -70.1087 -70.0908 -70.0865 -70.0835 -70.0770 -70.0666 -70.0645 -70.0573 -70.0418 -70.0260 -70.0259 -70.0142 -70.0113 -70.0085 -70.0068 -69.9628 -69.9566 -69.9309 -69.9294 -69.9086 -69.8791 -69.8481 -69.8314 -38.8394 -38.8232 -38.8200 -38.8170 -38.8073 -38.8070 -38.7980 -38.7918 -38.7879 -38.7871 -38.7868 -38.7823 -38.7814 -38.7811 -38.7746 -38.7744 -38.7721 -38.7658 -38.7619 -38.7595 -38.7588 -38.7566 -38.7554 -38.7522 -38.7492 -38.7470 -38.7443 -38.7424 -38.7364 -38.7338 -38.7299 -38.7297 -38.7262 -38.7232 -38.7229 -38.7219 -38.7130 -38.7124 -38.7063 -38.7060 -38.7043 -38.7033 -38.6983 -38.6965 -38.6963 -38.6900 -38.6868 -38.6861 -38.6795 -38.6745 -38.6588 -38.6501 -38.6438 -38.6373 -38.6353 -38.6342 -38.6293 -38.6281 -38.6191 -38.6167 -38.6040 -38.6030 -38.5936 -38.5894 -38.5761 -38.5681 -38.5600 -38.5468 -38.5398 -38.5373 -38.5284 -38.5206 -21.5271 -21.5133 -21.4824 -21.4811 -21.4686 -21.4653 -21.4392 -19.4306 -19.4221 -19.4132 -19.4027 -19.3949 -19.3905 -19.3879 -19.3818 -19.3802 -19.3605 -19.3575 -19.3520 -19.3502 -19.3436 -19.3406 -19.3300 -19.3242 -6.8629 -6.8430 -6.7832 -6.7594 -6.7482 -6.7227 -6.7187 -6.6571 -6.6316 -6.6148 -6.5691 -6.5550 -6.5321 -6.4970 -6.4923 -6.4780 -6.4421 -6.3857 -6.3212 -6.2768 -6.1797 -6.1325 -6.1099 -6.0526 -6.0370 -6.0218 -6.0003 -5.9723 -5.9394 -5.9225 -5.9164 -5.9024 -5.8910 -5.8856 -5.8531 -5.8477 -5.8021 -5.7649 -5.7534 -5.7260 -5.7099 -5.7045 -5.6821 -5.6715 -5.6543 -5.6463 -5.6290 -5.6115 -5.5873 -5.5794 -5.5620 -5.5448 -5.5287 -5.5083 -5.4976 -5.4892 -5.4732 -5.4656 -5.4618 -5.4509 -5.4440 -5.4295 -5.4214 -5.4176 -5.3981 -5.3813 -5.3655 -5.3383 -5.3287 -5.3209 -5.3026 -5.2060 -3.6742 -3.5893 -3.5321 -3.5248 -3.5075 -3.4751 -3.4524 -3.4474 -3.4166 -3.3926 -3.3806 -3.3728 -3.3586 -3.3419 -3.3349 -3.3213 -3.2967 -3.2913 -3.2619 -3.2418 -3.2125 -3.1910 -3.1545 -3.1019 -3.0440 -3.0037 -2.9875 -2.9673 -2.9431 -2.9208 -2.9055 -2.8937 -2.8834 -2.8617 -2.8446 -2.8375 -2.8135 -2.8064 -2.7969 -2.7629 -2.7493 -2.7255 -2.7132 -2.7101 -2.6665 -2.6457 -2.6280 -2.6233 -2.6200 -2.6022 -2.5939 -2.5894 -2.5604 -2.5428 -2.5403 -2.5367 -2.5169 -2.5112 -2.4962 -2.4857 -2.4739 -2.4259 -2.4228 -2.3972 -2.3756 -2.3729 -2.3622 -2.3403 -2.3127 -2.2911 -2.2734 -2.2256 5.4737 5.4946 5.5143 5.5168 5.5234 5.5315 5.5356 5.5405 5.5464 5.5517 5.5615 5.5636 5.5773 5.5961 5.5977 5.6015 5.6225 5.6329 5.6447 5.6616 5.6819 5.6883 5.6993 5.7334 5.7622 5.7675 5.7855 5.7933 5.8087 5.8161 5.8262 5.8277 5.8437 5.9052 5.9613 5.9782 6.0026 6.0142 6.0231 6.0320 6.0401 6.0566 6.0603 6.0801 6.0901 6.1082 6.1163 6.1256 6.1356 6.1477 6.1574 6.1623 6.1761 6.1785 6.1862 6.2011 6.2086 6.2169 6.2300 6.2383 6.2446 6.2648 6.2804 6.2901 6.2996 6.3189 6.3260 6.3360 6.3492 6.3635 6.3770 6.4012 6.4082 6.4170 6.4288 6.4365 6.4491 6.4656 6.4688 6.4851 6.4928 6.4972 6.5083 6.5205 6.5280 6.5469 6.5557 6.5588 6.5725 6.5803 6.6017 6.6203 6.6291 6.6365 6.6482 6.6566 6.6747 6.6856 6.6919 6.7052 6.7187 6.7280 6.7407 6.7413 6.7461 6.7640 6.7703 6.7954 6.8107 6.8507 6.8757 6.9151 6.9260 6.9787 6.9863 6.9923 7.0366 7.0539 7.0783 7.0910 7.1090 7.1190 7.2368 7.3217 7.4044 7.4402 7.4528 7.4581 7.5314 7.5796 7.6006 7.6485 7.6690 7.6744 7.7291 7.7494 7.8776 7.9205 7.9511 8.0081 8.0329 8.0771 8.0903 8.1509 8.4813 8.5518 8.6295 8.6942 8.6978 8.7235 8.7493 8.7715 8.7976 8.8159 8.8549 8.8726 8.8848 8.9303 8.9451 8.9824 9.0200 9.0754 9.1099 9.1279 9.1376 9.1475 9.1569 9.1608 9.1846 9.2135 9.2379 9.2456 9.2719 9.2785 9.3010 9.3123 9.3375 9.3734 9.3895 9.4028 9.4066 9.4525 9.4646 9.4775 9.4923 9.5032 9.5131 9.5297 9.5506 9.5574 9.5684 9.5779 9.5929 9.5954 9.6188 9.6252 9.6439 9.6773 9.6922 9.7133 9.7289 9.7355 9.7445 9.7549 9.7600 9.7635 9.7698 9.7867 9.7931 9.8003 9.8075 9.8120 9.8318 9.8507 9.8565 9.8644 9.8742 9.8903 9.8960 9.9053 9.9079 9.9265 9.9419 9.9481 9.9542 9.9754 9.9768 9.9853 10.0052 10.0197 10.0294 10.0307 10.0411 10.0566 10.0650 10.0693 10.0794 10.0820 10.0935 10.0976 10.1052 10.1098 10.1279 10.1425 10.1520 10.1606 10.1627 10.1797 10.1842 10.2025 10.2093 10.2117 10.2207 10.2596 10.2679 10.2733 10.2799 10.2961 10.3161 10.3243 10.3276 10.3367 10.3476 10.3639 10.3804 10.3866 10.3960 10.4082 10.4124 10.4359 10.4402 10.4437 10.4620 10.4677 10.4810 10.4868 10.4935 10.5119 10.5178 10.5247 10.5465 10.5693 10.5807 10.5906 10.6102 10.6329 10.6574 10.6952 10.9309 10.9591 11.0343 11.0459 11.1518 11.1690 11.1753 11.2225 11.2468 11.2787 11.3416 11.3988 11.4755 11.5150 11.5321 11.5471 11.5819 11.7152 12.1535 12.2527 12.3321 12.3560 12.5512 12.5548 12.6101 12.6397 12.6704 12.7276 12.7365 12.7886 12.8894 12.9076 12.9451 12.9512 13.5362 13.5579 13.5759 13.5865 13.6162 13.6734 13.7566 13.7851 13.8130 13.8614 14.0653 14.0834 14.1146 14.1328 15.3346 15.3782 15.3989 15.4019 15.4091 15.4142 15.4177 15.4216 15.4234 15.4247 15.4300 15.4364 15.4392 15.4459 15.4473 15.4529 15.4537 15.4581 15.4630 15.4695 15.4733 15.4796 15.4815 15.4895 15.4922 15.4968 15.4985 15.5075 15.5154 15.5166 k = 0.5045-0.2918-0.0004 ( 51370 PWs) bands (ev): -70.1355 -70.1087 -70.0908 -70.0865 -70.0835 -70.0770 -70.0665 -70.0645 -70.0573 -70.0418 -70.0260 -70.0259 -70.0142 -70.0113 -70.0085 -70.0068 -69.9628 -69.9566 -69.9309 -69.9294 -69.9086 -69.8791 -69.8481 -69.8314 -38.8394 -38.8232 -38.8200 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9.1807 9.2123 9.2339 9.2575 9.2629 9.2762 9.3176 9.3402 9.3613 9.3934 9.4035 9.4245 9.4419 9.4477 9.4702 9.5042 9.5147 9.5676 9.5975 9.6127 9.6276 9.6360 9.6476 9.6883 9.7179 9.7297 9.7333 9.7475 9.7542 9.7740 9.7801 9.7897 9.8024 9.8137 9.8205 9.8312 9.8516 9.8652 9.8786 9.8840 9.9061 9.9097 9.9117 9.9239 9.9348 9.9606 9.9654 9.9740 9.9863 10.0037 10.0129 10.0324 10.0369 10.0475 10.0633 10.0661 10.0960 10.1144 10.1245 10.1447 10.1691 10.2057 10.2575 10.2717 10.2805 10.2924 10.2961 10.3134 10.3450 10.3614 10.3852 10.4027 10.4423 10.4473 10.4601 10.4740 10.4823 10.5191 10.5246 10.5527 10.5650 14.5397 14.5660 14.6142 14.6225 14.6688 14.6841 14.6937 14.7083 14.7299 14.7513 14.7842 14.7925 14.8525 14.8849 14.9017 14.9594 14.9805 14.9900 15.0054 15.0160 15.0374 15.0421 15.0502 15.0666 15.0809 15.0908 15.1085 15.1308 15.1398 15.1433 15.1623 15.1703 15.1829 15.1859 15.2001 15.2042 15.2161 15.2259 15.2315 15.2405 15.2525 15.2597 15.2689 15.2717 15.2790 15.2834 15.2906 15.3040 15.3093 15.3169 15.3266 15.3355 15.3367 15.3439 15.3487 15.3571 15.3606 15.3719 15.3768 15.3806 15.3866 15.3923 15.3961 15.4042 15.4082 15.4171 15.4230 15.4260 15.4374 15.4489 15.4517 15.4531 15.4646 15.4676 15.4711 15.4759 15.4812 15.4887 15.4912 15.4943 15.5053 15.5222 15.5229 15.5294 15.5359 15.5397 15.5431 15.5509 15.5539 15.5565 15.5610 15.5684 15.5712 15.5742 15.5770 15.5805 15.5835 15.5878 15.5927 15.5949 15.5997 15.6072 15.6134 15.6190 15.6233 15.6270 15.6311 15.6339 15.6384 15.6386 15.6399 15.6429 15.6477 15.6503 15.6545 15.6576 15.6594 15.6618 15.6674 15.6694 15.6750 15.6783 15.6808 15.6819 15.6842 15.6868 15.6922 15.6962 15.7010 15.7013 15.7052 15.7079 15.7101 15.7139 15.7180 15.7219 15.7237 15.7253 15.7285 15.7331 15.7337 15.7365 15.7405 15.7423 15.7459 15.7470 15.7551 15.7554 15.7588 15.7659 k =-0.5047-0.2922 0.0000 ( 51370 PWs) bands (ev): -65.7687 -65.7313 -65.6986 -65.6839 -65.6779 -65.6598 -65.6552 -65.6496 -65.6455 -65.5933 -65.5897 -65.5871 -65.5806 -65.5744 -65.5596 -65.5439 -65.4799 -65.4789 -65.4290 -65.4120 -65.3848 -65.3219 -65.2732 -65.2690 -34.6181 -34.5940 -34.5873 -34.5750 -34.5717 -34.5622 -34.5570 -34.5540 -34.5305 -34.5235 -34.5218 -34.5210 -34.5152 -34.5077 -34.5048 -34.4877 -34.4875 -34.4819 -34.4767 -34.4603 -34.4597 -34.4535 -34.4475 -34.4463 -34.4414 -34.4302 -34.4220 -34.4218 -34.4200 -34.4139 -34.4110 -34.4088 -34.4069 -34.4067 -34.4034 -34.3872 -34.3824 -34.3714 -34.3695 -34.3649 -34.3603 -34.3551 -34.3521 -34.3480 -34.3299 -34.3121 -34.3066 -34.3028 -34.3010 -34.2992 -34.2959 -34.2849 -34.2667 -34.2525 -34.2469 -34.2346 -34.2231 -34.2127 -34.1976 -34.1903 -34.1805 -34.1750 -34.1667 -34.1528 -34.1469 -34.1297 -34.1220 -34.1102 -34.1034 -34.0846 -34.0278 -34.0202 -21.5214 -21.5076 -21.4764 -21.4749 -21.4629 -21.4592 -21.4329 -19.4191 -19.4065 -19.4007 -19.3921 -19.3780 -19.3750 -19.3730 -19.3700 -19.3630 -19.3500 -19.3457 -19.3358 -19.3331 -19.3288 -19.3256 -19.3144 -19.3110 -6.8697 -6.8412 -6.8047 -6.7724 -6.7670 -6.7298 -6.7233 -6.7030 -6.6644 -6.6469 -6.5977 -6.5714 -6.5628 -6.5446 -6.5249 -6.5134 -6.4387 -6.4186 -6.3506 -6.3374 -6.1974 -6.1590 -6.1345 -6.0880 -6.0607 -6.0381 -6.0338 -6.0180 -5.9975 -5.9929 -5.9611 -5.9541 -5.9062 -5.9004 -5.8678 -5.8467 -5.8267 -5.8102 -5.7915 -5.7775 -5.7601 -5.7477 -5.7241 -5.6886 -5.6708 -5.6404 -5.6336 -5.6247 -5.6093 -5.6011 -5.5524 -5.5469 -5.5434 -5.5142 -5.5014 -5.4899 -5.4808 -5.4584 -5.4472 -5.4438 -5.4273 -5.4188 -5.4051 -5.3953 -5.3911 -5.3685 -5.3519 -5.3347 -5.3158 -5.2910 -5.2789 -5.2033 -3.6518 -3.5582 -3.5342 -3.5045 -3.4947 -3.4622 -3.4545 -3.4309 -3.4104 -3.3956 -3.3711 -3.3609 -3.3521 -3.3456 -3.3165 -3.3089 -3.2955 -3.2748 -3.2437 -3.2366 -3.2260 -3.1724 -3.1055 -3.0339 -3.0224 -3.0100 -2.9979 -2.9540 -2.9173 -2.9137 -2.8956 -2.8700 -2.8560 -2.8403 -2.8355 -2.8040 -2.7965 -2.7897 -2.7759 -2.7412 -2.7321 -2.6920 -2.6847 -2.6734 -2.6544 -2.6372 -2.6250 -2.6201 -2.6072 -2.5907 -2.5794 -2.5782 -2.5677 -2.5491 -2.5299 -2.5178 -2.5167 -2.5014 -2.4729 -2.4510 -2.4384 -2.4346 -2.4245 -2.3935 -2.3813 -2.3706 -2.3503 -2.3305 -2.3098 -2.2958 -2.2833 -2.2222 5.7823 5.8417 6.1599 6.1753 6.1934 6.2078 6.2320 6.2338 6.2712 6.3112 6.3289 6.3801 6.5540 6.5660 6.5905 6.6105 6.6534 6.6764 6.7851 6.7936 6.8907 6.9525 7.0943 7.1126 7.1814 7.2049 7.2438 7.3035 7.3125 7.3235 7.4004 7.4123 7.4169 7.4434 7.4532 7.4639 7.4714 7.4874 7.4992 7.5134 7.5244 7.5277 7.5437 7.5504 7.5595 7.5663 7.5739 7.5874 7.5994 7.6025 7.6132 7.6218 7.6284 7.6375 7.6415 7.6549 7.6564 7.6691 7.6784 7.6858 7.6901 7.6984 7.7098 7.7198 7.7256 7.7318 7.7398 7.7419 7.7546 7.7640 7.7695 7.7777 7.7844 7.7955 7.8058 7.8133 7.8163 7.8352 7.8485 7.8961 7.9110 7.9148 7.9518 7.9566 7.9901 8.0026 8.0123 8.0453 8.0696 8.0894 8.1342 8.1666 8.1917 8.2213 8.2781 8.2867 8.2997 8.3096 8.3484 8.3633 8.3744 8.3891 8.4263 8.4541 8.4705 8.5001 8.5059 8.5473 8.5501 8.5700 8.6071 8.6309 8.6476 8.6604 8.6838 8.6861 8.7180 8.7399 8.8049 8.8678 8.8952 8.9006 8.9068 8.9433 8.9494 8.9630 8.9883 9.0178 9.0535 9.0704 9.0795 9.0921 9.1394 9.1464 9.1640 9.1836 9.1978 9.2144 9.2214 9.2704 9.2811 9.3312 9.3449 9.3625 9.3997 9.4172 9.4298 9.4371 9.4624 9.4755 9.5051 9.5093 9.5717 9.5906 9.6084 9.6218 9.6360 9.6633 9.6794 9.7162 9.7276 9.7417 9.7553 9.7706 9.7777 9.7860 9.8045 9.8163 9.8210 9.8273 9.8385 9.8441 9.8512 9.8627 9.8806 9.9022 9.9033 9.9189 9.9317 9.9409 9.9528 9.9558 9.9602 9.9656 9.9916 9.9960 10.0120 10.0180 10.0422 10.0467 10.0598 10.0834 10.0960 10.1166 10.1430 10.1849 10.2119 10.2646 10.2749 10.2778 10.2908 10.3077 10.3135 10.3251 10.3720 10.3888 10.4064 10.4437 10.4542 10.4660 10.4829 10.4986 10.5230 10.5275 10.5410 10.5710 14.5333 14.5678 14.5916 14.6046 14.6919 14.6984 14.7091 14.7185 14.7235 14.7447 14.7606 14.8113 14.8644 14.8979 14.9135 14.9711 14.9775 15.0015 15.0099 15.0178 15.0330 15.0459 15.0523 15.0666 15.0771 15.0807 15.0982 15.1157 15.1236 15.1438 15.1629 15.1640 15.1661 15.1813 15.1911 15.1972 15.2162 15.2183 15.2358 15.2381 15.2505 15.2549 15.2763 15.2814 15.2867 15.2942 15.2969 15.3039 15.3112 15.3145 15.3279 15.3386 15.3397 15.3452 15.3499 15.3575 15.3699 15.3724 15.3765 15.3812 15.3851 15.3919 15.3955 15.3997 15.4147 15.4169 15.4279 15.4325 15.4374 15.4443 15.4517 15.4533 15.4657 15.4680 15.4740 15.4785 15.4868 15.4878 15.4908 15.4995 15.5036 15.5118 15.5196 15.5256 15.5319 15.5397 15.5420 15.5450 15.5458 15.5549 15.5597 15.5621 15.5708 15.5771 15.5799 15.5836 15.5870 15.5897 15.5904 15.5960 15.6006 15.6047 15.6121 15.6139 15.6196 15.6231 15.6269 15.6303 15.6337 15.6371 15.6419 15.6482 15.6507 15.6535 15.6564 15.6588 15.6600 15.6624 15.6647 15.6718 15.6720 15.6756 15.6834 15.6846 15.6856 15.6911 15.6957 15.6975 15.7017 15.7044 15.7076 15.7079 15.7114 15.7132 15.7168 15.7202 15.7237 15.7276 15.7290 15.7318 15.7359 15.7386 15.7398 15.7426 15.7445 15.7482 15.7517 15.7568 15.7574 15.7602 the Fermi energy is 11.7876 ev ! total energy = -16358.32736567 Ry estimated scf accuracy < 3.5E-10 Ry smearing contrib. (-TS) = -0.00000007 Ry internal energy E=F+TS = -16358.32736560 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -3677.65614560 Ry hartree contribution = 2491.76796336 Ry xc contribution = -1531.57596744 Ry ewald contribution = -6267.63613461 Ry Hubbard energy = 3.32581617 Ry one-center paw contrib. = -7376.55289748 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell convergence has been achieved in 17 iterations negative rho (up, down): 2.310E-01 2.503E-01 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00002936 -0.00005734 -0.00004102 atom 2 type 1 force = 0.00005999 0.00019835 0.00009603 atom 3 type 1 force = 0.00032271 0.00023203 0.00007736 atom 4 type 1 force = 0.00026259 0.00038682 0.00057353 atom 5 type 2 force = 0.00011491 0.00013759 -0.00006073 atom 6 type 2 force = -0.00026505 0.00013016 0.00006201 atom 7 type 2 force = -0.00043546 0.00001812 -0.00021707 atom 8 type 2 force = -0.00005776 0.00006874 0.00008640 atom 9 type 2 force = -0.00064047 0.00025414 0.00033202 atom 10 type 2 force = -0.00032673 0.00040418 -0.00014778 atom 11 type 2 force = -0.00032715 -0.00006316 -0.00025162 atom 12 type 2 force = -0.00042060 0.00005023 -0.00024996 atom 13 type 2 force = -0.00052627 -0.00001174 -0.00064035 atom 14 type 2 force = 0.00005501 0.00043917 -0.00010167 atom 15 type 2 force = 0.00024037 -0.00018800 -0.00034939 atom 16 type 2 force = 0.00015265 -0.00038142 -0.00002546 atom 17 type 4 force = 0.00010968 0.00014253 0.00001839 atom 18 type 4 force = 0.00008651 0.00015329 0.00038052 atom 19 type 3 force = -0.00022440 0.00053279 -0.00041449 atom 20 type 3 force = -0.00069157 0.00016110 0.00003066 atom 21 type 1 force = 0.00008071 -0.00028487 0.00024320 atom 22 type 1 force = 0.00036108 -0.00049005 -0.00003726 atom 23 type 1 force = 0.00010986 -0.00044550 -0.00012828 atom 24 type 1 force = 0.00042017 -0.00048825 -0.00005034 atom 25 type 2 force = -0.00020049 -0.00009154 -0.00008456 atom 26 type 2 force = -0.00018069 0.00038663 0.00009615 atom 27 type 2 force = -0.00009351 -0.00021491 -0.00007083 atom 28 type 2 force = 0.00016536 -0.00031745 0.00023526 atom 29 type 2 force = 0.00018595 0.00035084 -0.00041893 atom 30 type 2 force = 0.00062726 -0.00008730 -0.00022307 atom 31 type 2 force = 0.00046170 -0.00000099 0.00030534 atom 32 type 2 force = 0.00003186 0.00020175 0.00036268 atom 33 type 2 force = 0.00015461 -0.00035642 -0.00016454 atom 34 type 2 force = -0.00011942 0.00001589 -0.00005791 atom 35 type 2 force = 0.00021569 -0.00047299 0.00038069 atom 36 type 2 force = 0.00014724 0.00040427 0.00005862 atom 37 type 4 force = 0.00005739 -0.00030995 -0.00009864 atom 38 type 3 force = -0.00017745 0.00029314 -0.00004093 atom 39 type 3 force = 0.00045694 0.00022496 -0.00023995 atom 40 type 3 force = 0.00042666 0.00012132 -0.00034967 atom 41 type 1 force = -0.00076744 0.00014926 -0.00026851 atom 42 type 1 force = -0.00005375 0.00015805 -0.00009293 atom 43 type 1 force = -0.00101477 0.00004669 -0.00033624 atom 44 type 1 force = -0.00020849 0.00003318 -0.00029938 atom 45 type 3 force = -0.00045370 -0.00022063 -0.00043580 atom 46 type 4 force = -0.00008418 0.00011906 -0.00014130 atom 47 type 3 force = 0.00036410 -0.00005585 0.00004799 atom 48 type 3 force = 0.00030803 -0.00037979 -0.00028518 atom 49 type 2 force = -0.00024953 -0.00051974 0.00031380 atom 50 type 2 force = -0.00058546 0.00006838 0.00048931 atom 51 type 2 force = 0.00020752 0.00001247 -0.00000509 atom 52 type 2 force = -0.00043416 0.00009364 -0.00020108 atom 53 type 2 force = -0.00021955 0.00001810 0.00006824 atom 54 type 2 force = 0.00015091 -0.00024332 -0.00021056 atom 55 type 2 force = 0.00005733 -0.00065433 0.00025252 atom 56 type 2 force = 0.00036889 0.00012779 -0.00036373 atom 57 type 2 force = 0.00006875 -0.00002114 0.00032787 atom 58 type 2 force = 0.00025754 0.00001278 -0.00005633 atom 59 type 2 force = 0.00000589 -0.00006476 -0.00007044 atom 60 type 2 force = 0.00020233 0.00011067 -0.00016044 atom 61 type 1 force = 0.00023133 0.00002991 -0.00021470 atom 62 type 1 force = 0.00014534 0.00036237 -0.00001648 atom 63 type 1 force = 0.00017823 0.00002187 0.00002643 atom 64 type 1 force = 0.00022529 0.00023269 -0.00027191 atom 65 type 2 force = -0.00016915 -0.00014354 0.00014737 atom 66 type 2 force = 0.00001963 0.00011181 0.00019571 atom 67 type 2 force = -0.00016195 0.00039500 -0.00005079 atom 68 type 2 force = 0.00002068 0.00014437 0.00003635 atom 69 type 2 force = 0.00036859 -0.00004369 0.00003239 atom 70 type 2 force = -0.00031727 0.00009363 -0.00007477 atom 71 type 2 force = -0.00009740 -0.00018217 0.00011860 atom 72 type 2 force = -0.00024823 -0.00008866 0.00023910 atom 73 type 2 force = -0.00023718 0.00015491 0.00001439 atom 74 type 2 force = 0.00062563 -0.00023045 -0.00056239 atom 75 type 2 force = -0.00006465 -0.00012108 0.00002941 atom 76 type 2 force = -0.00020393 -0.00006711 0.00017111 atom 77 type 3 force = -0.00033781 -0.00017774 0.00002110 atom 78 type 3 force = -0.00030869 0.00017616 -0.00018009 atom 79 type 4 force = -0.00008327 -0.00013556 0.00002135 atom 80 type 3 force = -0.00037892 0.00016628 -0.00013918 atom 81 type 1 force = 0.00018637 -0.00011285 -0.00003434 atom 82 type 1 force = 0.00010414 -0.00015817 -0.00024133 atom 83 type 1 force = 0.00025746 -0.00014202 0.00032643 atom 84 type 1 force = 0.00044860 -0.00058886 0.00024928 atom 85 type 3 force = -0.00010948 0.00019199 0.00056490 atom 86 type 3 force = 0.00047337 -0.00022537 -0.00006479 atom 87 type 4 force = 0.00011140 0.00006317 0.00019307 atom 88 type 3 force = 0.00002786 0.00018273 0.00020460 atom 89 type 2 force = -0.00004981 0.00014438 0.00017537 atom 90 type 2 force = -0.00077877 0.00009583 0.00016809 atom 91 type 2 force = 0.00000661 -0.00011011 0.00002610 atom 92 type 2 force = 0.00054841 -0.00027798 -0.00008834 atom 93 type 2 force = 0.00015450 -0.00054031 0.00017059 atom 94 type 2 force = -0.00054454 0.00029337 -0.00033158 atom 95 type 2 force = 0.00031302 0.00031870 0.00014270 atom 96 type 2 force = -0.00008958 -0.00001707 0.00019766 atom 97 type 2 force = 0.00019489 0.00042859 0.00056701 atom 98 type 2 force = -0.00008383 0.00042418 -0.00016960 atom 99 type 2 force = 0.00023386 0.00018346 0.00012710 atom 100 type 2 force = 0.00023288 0.00040680 -0.00024796 atom 101 type 1 force = -0.00025241 0.00063215 0.00044157 atom 102 type 1 force = -0.00077253 0.00017173 0.00015427 atom 103 type 1 force = -0.00033828 0.00004966 -0.00043635 atom 104 type 1 force = -0.00021403 0.00001099 -0.00001547 atom 105 type 3 force = -0.00033386 -0.00016663 -0.00007730 atom 106 type 3 force = 0.00060724 -0.00042321 0.00019126 atom 107 type 4 force = -0.00004175 -0.00015198 0.00007851 atom 108 type 3 force = 0.00035114 -0.00046237 0.00031820 atom 109 type 2 force = -0.00010092 -0.00018155 -0.00000889 atom 110 type 2 force = -0.00026770 0.00001085 0.00009724 atom 111 type 2 force = 0.00049431 -0.00004523 -0.00014492 atom 112 type 2 force = 0.00053727 -0.00019877 0.00026170 atom 113 type 2 force = 0.00018809 -0.00025971 0.00017278 atom 114 type 2 force = -0.00003617 -0.00019698 0.00008559 atom 115 type 2 force = 0.00012164 0.00027800 -0.00007257 atom 116 type 2 force = -0.00002006 -0.00011434 -0.00017448 atom 117 type 2 force = -0.00038574 0.00007763 0.00023945 atom 118 type 2 force = 0.00021916 0.00004324 0.00009924 atom 119 type 2 force = 0.00049541 -0.00034043 -0.00015019 atom 120 type 2 force = 0.00039472 0.00017083 0.00001528 Total force = 0.005250 Total SCF correction = 0.000034 Computing stress (Cartesian axis) and pressure negative rho (up, down): 2.310E-01 2.503E-01 total stress (Ry/bohr**3) (kbar) P= 0.07 0.00000115 -0.00000009 -0.00000041 0.17 -0.01 -0.06 -0.00000009 0.00000096 -0.00000015 -0.01 0.14 -0.02 -0.00000041 -0.00000015 -0.00000072 -0.06 -0.02 -0.11 Energy error = 4.4E-05 Ry Gradient error = 1.0E-03 Ry/Bohr Cell gradient error = 1.7E-01 kbar number of scf cycles = 46 number of bfgs steps = 45 enthalpy old = -16358.3273215853 Ry enthalpy new = -16358.3273656659 Ry CASE: enthalpy _new < enthalpy _old new trust radius = 0.0198403566 bohr new conv_thr = 0.0000000004 Ry new unit-cell volume = 9846.32315 a.u.^3 ( 1459.07456 Ang^3 ) density = 6.19706 g/cm^3 CELL_PARAMETERS (angstrom) 11.194613077 -0.004408670 0.006063878 -5.601124925 9.672188460 -0.010699308 0.007164554 -0.010466756 13.478547552 ATOMIC_POSITIONS (crystal) Mn -0.0002790187 -0.0002589914 0.0002711387 Mn -0.0000473737 0.5000725901 -0.0004145442 Mn 0.4998944521 -0.0002467828 0.0004482089 Mn 0.5003796846 0.4998513540 0.0000267626 O 0.3291038021 0.8833681598 0.0828085175 O 0.1086776204 0.4446126221 0.0825248253 O 0.6049266213 0.4335663938 0.0833406636 O 0.8334071104 0.8974009977 0.0816420362 O 0.1070058763 0.9395322048 0.0863593624 O 0.3228771750 0.3894567681 0.0754695566 O 0.5526858514 0.6661700999 0.0846824846 O 0.0548524823 0.6620789109 0.0861908841 O 0.8317340771 0.3834725101 0.0777996874 O 0.0505804191 0.1650203401 0.0847618158 O 0.5556787980 0.1634765704 0.0862749333 O 0.6066789189 0.9477668465 0.0885759677 Sr 0.8293461583 0.6674387485 0.0835084923 Sr 0.3346582017 0.1701489543 0.0841515256 La 0.8296719612 0.1613702805 0.0820999115 La 0.3349111432 0.6639504996 0.0834439027 Mn 0.6661540941 0.3325789095 0.1662646650 Mn 0.6667374513 0.8325140188 0.1668477175 Mn 0.1659556464 0.8326479391 0.1671493483 Mn 0.1677755023 0.3341036295 0.1662571251 O 0.0057560568 0.2836959077 0.2529259976 O 0.7852173910 1.0068847906 0.2461126209 O 0.5093079539 0.2734095417 0.2604325350 O 0.7316121370 0.7313963782 0.2481491332 O 0.2201414090 0.7210889355 0.2515172945 O 0.0076386897 0.7818233036 0.2566167717 O 0.4962737509 0.7812967872 0.2498160335 O 0.7814658044 0.4961952882 0.2512920786 O 0.2210310145 0.2229036032 0.2514388607 O 0.2772471815 0.5035674191 0.2458618030 O 0.2819299401 0.9989576486 0.2549630675 O 0.7283229778 0.2201673971 0.2437861474 Sr 0.5041840213 0.5015670697 0.2485334316 La 0.5023695472 0.0031481574 0.2486977907 La -0.0032812315 -0.0049857929 0.2480417170 La 0.0009788891 0.5013070289 0.2492152978 Mn 0.3336818984 0.1668063759 0.3337656213 Mn 0.8329877795 0.1669327386 0.3328027043 Mn 0.8325593047 0.6667560830 0.3334154467 Mn 0.3331947270 0.6667131611 0.3332529866 La 0.1700494420 0.3344649163 0.4149924285 Sr 0.6660838615 0.8300826414 0.4151810303 La 0.1617384004 0.8333720484 0.4168028474 La 0.6642907264 0.3345672891 0.4169329536 O 0.4326910885 0.6073632195 0.4193112524 O 0.9491330877 0.6087534601 0.4151804096 O 0.4393426349 0.1116145975 0.4260525245 O 0.1631231602 0.5496566014 0.4127535966 O 0.6660027258 0.5533737620 0.4140300813 O 0.9416577734 0.1160920151 0.4192205371 O 0.3805450803 0.8326595336 0.4206111570 O 0.1609153985 0.0532688645 0.4125601161 O 0.6594499626 0.0578072171 0.4096987113 O 0.8947335043 0.8355519980 0.4160418191 O 0.8821688002 0.3319855687 0.4155705544 O 0.3825365701 0.3261120491 0.4216916366 Mn 0.0004538846 0.5002512932 0.4998390409 Mn 0.5011241894 0.5015094727 0.4998677816 Mn -0.0002179914 -0.0006826831 0.4998457177 Mn 0.5002272820 0.0002553971 0.5005262661 O 0.8431104217 0.9508325172 0.5898075333 O 0.3396721857 0.9497636741 0.5924524154 O 0.5576797250 0.8931700384 0.5819550667 O 0.6047712390 0.6674870110 0.5816677459 O 0.1203741652 0.6689123105 0.5823776670 O 0.0672654570 0.8952820577 0.5822159943 O 0.8387787940 0.4438652073 0.5864626374 O 0.3304607040 0.4435462025 0.5837048349 O 0.6175053385 0.1666853958 0.5825562613 O 0.0534710638 0.3863755418 0.5795481436 O 0.5589723738 0.3836706670 0.5790806866 O 0.1173170134 0.1716979026 0.5787836659 La 0.3342470015 0.1678627850 0.5850118569 La 0.8339453095 0.1653800467 0.5826668017 Sr 0.8307181635 0.6681776787 0.5831149049 La 0.3420531670 0.6681736056 0.5823766801 Mn 0.6674114771 0.3339044246 0.6667512219 Mn 0.1670861949 0.8331041823 0.6675500884 Mn 0.1665015041 0.3336944075 0.6659376180 Mn 0.6665939909 0.8323253541 0.6665220272 La 0.4994945798 -0.0038929048 0.7518337998 La -0.0046225288 0.5006498596 0.7493418264 Sr 0.5025014820 0.5034614297 0.7507958549 La -0.0031275796 -0.0025037397 0.7516900818 O 0.2156140998 -0.0034168203 0.7544939482 O 0.2763399434 0.7795271593 0.7543815284 O 0.7761464746 0.7775233141 0.7515747083 O 0.7211106036 0.0059752453 0.7480356944 O 0.7772240443 0.2793637826 0.7523052251 O 1.0025041820 0.7216910181 0.7496995445 O 0.2686499023 0.2720644721 0.7504828511 O 0.9935400792 0.2168382505 0.7417970708 O 0.4933418086 0.2142126646 0.7452703419 O 0.4909474718 0.7260754276 0.7437168909 O 0.7229987459 0.4932640750 0.7544185203 O 0.2134280722 0.4973422215 0.7510254412 Mn 0.3330147650 0.6672130599 0.8335539348 Mn 0.8317855008 0.6657460984 0.8333002976 Mn 0.3329646651 0.1665855078 0.8336097533 Mn 0.8339236035 0.1672443733 0.8327580523 La 0.1706683937 0.3325422196 0.9171911354 La 0.6653623539 0.3398372689 0.9184659452 Sr 0.6678587706 0.8294927292 0.9174412234 La 0.1673876346 0.8349555171 0.9190611999 O 0.1690926080 0.1127920092 0.9183649672 O 0.6728610076 0.1180361878 0.9200272726 O 0.8934861039 0.5523270011 0.9125502781 O 0.1675506337 0.6156114931 0.9193683889 O 0.9515654383 0.8396169281 0.9118715327 O 0.4449592807 0.3329231316 0.9133337304 O 0.9531746267 0.3353558486 0.9118154215 O 0.4439834257 0.8342276869 0.9169338816 O 0.3926372130 0.0512033332 0.9129820685 O 0.8967852761 0.0624171645 0.9116523915 O 0.3852862669 0.5581219517 0.9165398215 O 0.6695906806 0.6038792313 0.9199386150 Writing config-only to output data dir ./outdir_lsmo/lsmo.save/ : XML data file NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000045 negative rho (up, down): 2.310E-01 2.503E-01 Generating pointlists ... Atomic wfc used for Hubbard projectors are orthogonalized total cpu time spent up to now is 43248.5 secs Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.43091 0.58881 5.01972 Atomic magnetic moment for atom 1 = 3.84211 SPIN 1 eigenvalues: 0.703 0.766 0.984 0.986 0.992 eigenvectors (columns): -0.025 -0.020 -0.772 0.579 -0.258 0.122 0.812 0.339 0.355 -0.291 0.792 -0.170 -0.046 -0.266 -0.520 0.417 -0.356 0.354 0.650 0.389 0.427 0.430 -0.401 -0.211 0.654 occupation matrix ns (before diag.): 0.985 0.006 0.005 0.002 0.003 0.006 0.837 0.004 0.048 -0.093 0.005 0.004 0.804 -0.108 -0.082 0.002 0.048 -0.108 0.910 -0.015 0.003 -0.093 -0.082 -0.015 0.896 SPIN 2 eigenvalues: 0.067 0.071 0.073 0.182 0.196 eigenvectors (columns): -0.355 0.434 -0.827 -0.014 -0.031 0.391 -0.269 -0.333 0.759 0.295 0.404 0.426 0.028 -0.331 0.738 -0.265 -0.731 -0.278 -0.399 0.399 -0.698 0.153 0.356 0.393 0.457 occupation matrix ns (before diag.): 0.072 -0.001 -0.002 -0.001 -0.004 -0.001 0.146 -0.001 -0.018 0.051 -0.002 -0.001 0.151 0.052 0.029 -0.001 -0.018 0.052 0.108 0.005 -0.004 0.051 0.029 0.005 0.113 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 4.36431 0.62849 4.99280 Atomic magnetic moment for atom 2 = 3.73582 SPIN 1 eigenvalues: 0.677 0.735 0.983 0.983 0.986 eigenvectors (columns): -0.040 -0.039 0.048 0.940 -0.333 0.798 -0.090 -0.034 0.227 0.549 0.053 0.816 -0.572 0.063 -0.006 -0.301 0.468 0.651 0.149 0.494 0.517 0.325 0.495 -0.197 -0.586 occupation matrix ns (before diag.): 0.983 0.008 0.009 0.000 0.010 0.008 0.787 0.005 0.085 -0.120 0.009 0.005 0.817 -0.090 -0.074 0.000 0.085 -0.090 0.902 0.009 0.010 -0.120 -0.074 0.009 0.876 SPIN 2 eigenvalues: 0.071 0.074 0.076 0.197 0.210 eigenvectors (columns): -0.294 -0.357 0.886 -0.028 -0.025 -0.505 0.316 -0.018 -0.007 0.803 0.226 0.446 0.280 0.819 -0.020 -0.652 -0.364 -0.355 0.492 -0.271 0.426 -0.665 -0.102 0.292 0.530 occupation matrix ns (before diag.): 0.076 -0.003 -0.002 -0.002 -0.003 -0.003 0.161 -0.003 -0.031 0.058 -0.002 -0.003 0.157 0.050 0.028 -0.002 -0.031 0.050 0.113 -0.001 -0.003 0.058 0.028 -0.001 0.122 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 4.40257 0.60406 5.00663 Atomic magnetic moment for atom 3 = 3.79851 SPIN 1 eigenvalues: 0.675 0.770 0.983 0.983 0.991 eigenvectors (columns): -0.042 -0.050 -0.210 -0.901 -0.374 0.699 0.401 -0.017 -0.269 0.527 -0.420 0.702 0.558 -0.138 -0.029 -0.524 0.226 -0.662 -0.034 0.484 0.242 0.541 -0.453 0.309 -0.590 occupation matrix ns (before diag.): 0.983 0.012 0.002 -0.006 0.011 0.012 0.801 0.030 0.096 -0.101 0.002 0.030 0.824 -0.102 -0.050 -0.006 0.096 -0.102 0.889 0.011 0.011 -0.101 -0.050 0.011 0.905 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.183 0.206 eigenvectors (columns): 0.099 0.716 0.691 -0.025 -0.023 0.380 0.301 -0.326 0.550 0.597 -0.426 0.306 -0.254 0.587 -0.562 0.789 -0.203 0.086 0.200 -0.537 -0.204 -0.513 0.587 0.559 0.195 occupation matrix ns (before diag.): 0.074 -0.005 -0.001 0.001 -0.000 -0.005 0.153 -0.008 -0.032 0.050 -0.001 -0.008 0.152 0.055 0.021 0.001 -0.032 0.055 0.112 -0.001 -0.000 0.050 0.021 -0.001 0.113 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 4.48950 0.55331 5.04281 Atomic magnetic moment for atom 4 = 3.93618 SPIN 1 eigenvalues: 0.734 0.783 0.986 0.991 0.995 eigenvectors (columns): -0.043 -0.000 -0.265 -0.585 0.765 0.294 0.751 0.565 -0.119 0.122 0.715 -0.330 0.033 -0.512 -0.341 0.367 -0.451 0.396 0.479 0.524 0.516 0.350 -0.672 0.389 0.093 occupation matrix ns (before diag.): 0.992 0.004 0.007 0.006 0.005 0.004 0.850 -0.003 0.042 -0.092 0.007 -0.003 0.837 -0.099 -0.071 0.006 0.042 -0.099 0.914 -0.014 0.005 -0.092 -0.071 -0.014 0.895 SPIN 2 eigenvalues: 0.064 0.066 0.069 0.170 0.184 eigenvectors (columns): -0.649 0.668 -0.363 -0.005 -0.039 0.315 0.065 -0.498 0.678 0.435 0.319 0.459 0.210 -0.459 0.658 -0.237 -0.526 -0.574 -0.476 0.333 -0.567 -0.250 0.496 0.322 0.515 occupation matrix ns (before diag.): 0.066 -0.001 -0.002 -0.001 -0.004 -0.001 0.137 0.001 -0.015 0.049 -0.002 0.001 0.139 0.048 0.025 -0.001 -0.015 0.048 0.104 0.003 -0.004 0.049 0.025 0.003 0.108 ------------------------ ATOM 21 ------------------------ Tr[ns( 21)] (up, down, total) = 4.40549 0.60812 5.01361 Atomic magnetic moment for atom 21 = 3.79737 SPIN 1 eigenvalues: 0.696 0.748 0.985 0.988 0.989 eigenvectors (columns): -0.001 -0.072 0.986 -0.089 0.124 -0.226 -0.806 -0.087 -0.518 -0.152 0.755 -0.242 0.073 0.202 -0.571 0.407 -0.402 -0.106 0.238 0.778 -0.462 -0.353 0.067 0.792 -0.173 occupation matrix ns (before diag.): 0.984 -0.014 -0.004 -0.006 -0.006 -0.014 0.817 0.003 -0.051 -0.099 -0.004 0.003 0.808 -0.113 0.082 -0.006 -0.051 -0.113 0.901 0.021 -0.006 -0.099 0.082 0.021 0.896 SPIN 2 eigenvalues: 0.070 0.073 0.076 0.188 0.202 eigenvectors (columns): 0.418 0.593 0.686 0.054 0.009 0.410 0.074 -0.377 0.763 0.319 -0.337 0.456 -0.206 0.338 -0.722 0.109 -0.655 0.473 0.410 -0.408 -0.729 0.072 0.347 0.365 0.458 occupation matrix ns (before diag.): 0.074 0.004 0.001 0.003 0.004 0.004 0.153 0.000 0.018 0.051 0.001 0.000 0.153 0.054 -0.029 0.003 0.018 0.054 0.114 -0.006 0.004 0.051 -0.029 -0.006 0.114 ------------------------ ATOM 22 ------------------------ Tr[ns( 22)] (up, down, total) = 4.44956 0.57837 5.02793 Atomic magnetic moment for atom 22 = 3.87119 SPIN 1 eigenvalues: 0.727 0.757 0.985 0.989 0.992 eigenvectors (columns): -0.001 0.022 0.166 0.065 0.984 0.313 0.753 0.561 -0.093 -0.105 -0.708 0.326 0.051 0.622 -0.057 -0.356 0.477 -0.520 -0.602 0.116 0.524 0.314 -0.620 0.488 0.066 occupation matrix ns (before diag.): 0.992 -0.005 -0.002 -0.002 -0.001 -0.005 0.830 0.001 -0.053 -0.097 -0.002 0.001 0.833 -0.102 0.073 -0.002 -0.053 -0.102 0.902 0.013 -0.001 -0.097 0.073 0.013 0.893 SPIN 2 eigenvalues: 0.067 0.070 0.071 0.182 0.189 eigenvectors (columns): 0.556 0.821 0.129 0.021 0.009 0.359 -0.201 -0.406 0.662 0.477 -0.346 0.293 -0.409 0.480 -0.630 0.173 -0.244 0.747 0.510 -0.304 -0.642 0.374 0.306 0.267 0.532 occupation matrix ns (before diag.): 0.069 0.001 0.001 0.001 0.002 0.001 0.146 0.000 0.020 0.050 0.001 0.000 0.143 0.050 -0.026 0.001 0.020 0.050 0.111 -0.003 0.002 0.050 -0.026 -0.003 0.110 ------------------------ ATOM 23 ------------------------ Tr[ns( 23)] (up, down, total) = 4.40287 0.60376 5.00662 Atomic magnetic moment for atom 23 = 3.79911 SPIN 1 eigenvalues: 0.687 0.759 0.983 0.986 0.988 eigenvectors (columns): -0.029 0.017 0.786 0.612 0.081 -0.807 0.183 -0.211 0.285 -0.436 0.166 0.775 0.313 -0.367 -0.373 -0.210 0.548 -0.186 0.110 0.780 -0.526 -0.255 0.453 -0.630 0.235 occupation matrix ns (before diag.): 0.984 -0.007 -0.002 -0.003 -0.004 -0.007 0.784 0.008 -0.074 -0.116 -0.002 0.008 0.841 -0.087 0.071 -0.003 -0.074 -0.087 0.906 -0.000 -0.004 -0.116 0.071 -0.000 0.888 SPIN 2 eigenvalues: 0.069 0.071 0.074 0.186 0.203 eigenvectors (columns): -0.303 0.530 0.792 -0.014 0.021 -0.486 -0.302 -0.008 -0.127 0.810 0.253 -0.404 0.357 -0.794 -0.120 0.024 0.669 -0.453 -0.563 0.172 0.780 0.128 0.201 0.190 0.547 occupation matrix ns (before diag.): 0.073 0.002 0.002 0.000 0.002 0.002 0.159 -0.001 0.027 0.056 0.002 -0.001 0.146 0.048 -0.026 0.000 0.027 0.048 0.112 -0.000 0.002 0.056 -0.026 -0.000 0.114 ------------------------ ATOM 24 ------------------------ Tr[ns( 24)] (up, down, total) = 4.40002 0.60645 5.00647 Atomic magnetic moment for atom 24 = 3.79357 SPIN 1 eigenvalues: 0.695 0.749 0.983 0.986 0.988 eigenvectors (columns): -0.062 0.022 -0.748 -0.660 -0.018 -0.769 -0.296 0.189 -0.138 -0.517 -0.297 0.745 0.379 -0.383 0.257 -0.470 0.336 -0.504 0.623 0.156 -0.310 -0.494 0.082 -0.103 0.802 occupation matrix ns (before diag.): 0.983 -0.012 -0.009 -0.011 -0.003 -0.012 0.794 -0.015 -0.082 -0.105 -0.009 -0.015 0.828 -0.099 0.061 -0.011 -0.082 -0.099 0.894 -0.003 -0.003 -0.105 0.061 -0.003 0.901 SPIN 2 eigenvalues: 0.069 0.073 0.074 0.188 0.203 eigenvectors (columns): -0.229 0.537 -0.810 -0.010 0.042 0.510 -0.135 -0.202 0.434 0.702 0.223 0.479 0.285 -0.675 0.429 -0.594 -0.529 -0.154 -0.326 0.487 -0.534 0.429 0.444 0.500 0.289 occupation matrix ns (before diag.): 0.074 0.004 0.003 0.003 -0.000 0.004 0.157 0.005 0.029 0.052 0.003 0.005 0.149 0.053 -0.022 0.003 0.029 0.053 0.114 -0.002 -0.000 0.052 -0.022 -0.002 0.112 ------------------------ ATOM 41 ------------------------ Tr[ns( 41)] (up, down, total) = 4.40703 0.59888 5.00591 Atomic magnetic moment for atom 41 = 3.80815 SPIN 1 eigenvalues: 0.685 0.766 0.983 0.985 0.988 eigenvectors (columns): -0.024 -0.068 0.006 0.683 0.727 -0.120 0.804 -0.542 -0.111 0.179 0.780 0.068 -0.278 0.422 -0.362 0.529 -0.235 -0.167 -0.583 0.544 0.310 0.537 0.775 -0.057 0.108 occupation matrix ns (before diag.): 0.985 0.012 0.006 0.002 0.010 0.012 0.838 0.016 0.061 -0.083 0.006 0.016 0.802 -0.121 -0.080 0.002 0.061 -0.121 0.890 -0.021 0.010 -0.083 -0.080 -0.021 0.892 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.185 0.202 eigenvectors (columns): -0.443 0.760 -0.473 -0.054 -0.021 -0.071 -0.293 -0.497 0.813 0.018 -0.546 -0.217 0.135 -0.061 0.795 0.638 0.052 -0.508 -0.247 0.520 0.305 0.536 0.503 0.520 0.311 occupation matrix ns (before diag.): 0.071 -0.005 -0.003 0.001 -0.004 -0.005 0.147 -0.004 -0.021 0.048 -0.003 -0.004 0.153 0.057 0.029 0.001 -0.021 0.057 0.113 0.005 -0.004 0.048 0.029 0.005 0.115 ------------------------ ATOM 42 ------------------------ Tr[ns( 42)] (up, down, total) = 4.37239 0.62168 4.99407 Atomic magnetic moment for atom 42 = 3.75071 SPIN 1 eigenvalues: 0.671 0.749 0.983 0.983 0.987 eigenvectors (columns): 0.035 0.068 -0.740 0.529 0.408 -0.655 -0.488 0.340 0.412 0.218 0.519 -0.602 -0.021 0.379 -0.473 0.532 -0.166 0.378 -0.053 0.737 -0.131 -0.605 -0.440 -0.635 0.138 occupation matrix ns (before diag.): 0.982 0.015 0.003 -0.002 0.011 0.015 0.794 0.037 0.090 -0.096 0.003 0.037 0.815 -0.111 -0.064 -0.002 0.090 -0.111 0.890 -0.001 0.011 -0.096 -0.064 -0.001 0.892 SPIN 2 eigenvalues: 0.071 0.073 0.075 0.193 0.210 eigenvectors (columns): 0.253 0.437 0.861 0.049 0.028 0.485 0.230 -0.208 -0.550 -0.606 -0.252 0.514 -0.173 -0.567 0.567 0.669 -0.475 0.039 -0.209 0.531 -0.436 -0.517 0.428 -0.575 -0.170 occupation matrix ns (before diag.): 0.075 -0.006 -0.001 0.000 -0.003 -0.006 0.159 -0.009 -0.031 0.052 -0.001 -0.009 0.155 0.056 0.026 0.000 -0.031 0.056 0.116 0.003 -0.003 0.052 0.026 0.003 0.117 ------------------------ ATOM 43 ------------------------ Tr[ns( 43)] (up, down, total) = 4.45682 0.57056 5.02738 Atomic magnetic moment for atom 43 = 3.88626 SPIN 1 eigenvalues: 0.716 0.775 0.985 0.989 0.992 eigenvectors (columns): 0.021 0.022 -0.144 0.019 0.989 -0.369 -0.696 -0.251 -0.563 -0.002 -0.698 0.395 0.527 -0.267 0.088 -0.276 0.521 -0.792 -0.109 -0.118 -0.547 -0.297 -0.109 0.775 -0.013 occupation matrix ns (before diag.): 0.992 0.005 0.003 -0.002 0.004 0.005 0.848 -0.011 0.049 -0.099 0.003 -0.011 0.821 -0.095 -0.079 -0.002 0.049 -0.095 0.908 -0.009 0.004 -0.099 -0.079 -0.009 0.888 SPIN 2 eigenvalues: 0.067 0.069 0.069 0.178 0.188 eigenvectors (columns): -0.752 0.658 -0.046 -0.010 -0.019 0.387 0.463 -0.034 0.667 0.436 0.013 -0.013 -0.587 -0.462 0.664 0.217 0.301 0.727 -0.494 0.301 -0.488 -0.513 0.351 0.312 0.528 occupation matrix ns (before diag.): 0.068 -0.001 -0.001 0.000 -0.002 -0.001 0.140 0.001 -0.021 0.051 -0.001 0.001 0.145 0.049 0.026 0.000 -0.021 0.049 0.106 0.002 -0.002 0.051 0.026 0.002 0.112 ------------------------ ATOM 44 ------------------------ Tr[ns( 44)] (up, down, total) = 4.38557 0.61631 5.00188 Atomic magnetic moment for atom 44 = 3.76925 SPIN 1 eigenvalues: 0.682 0.747 0.983 0.985 0.988 eigenvectors (columns): -0.025 -0.026 -0.745 0.665 -0.044 0.794 -0.095 -0.159 -0.189 -0.548 0.058 0.826 0.316 0.370 -0.279 -0.291 0.464 -0.550 -0.617 -0.129 0.531 0.305 -0.133 -0.065 0.777 occupation matrix ns (before diag.): 0.984 0.005 0.006 -0.000 0.006 0.005 0.793 0.005 0.081 -0.122 0.006 0.005 0.822 -0.086 -0.070 -0.000 0.081 -0.086 0.908 0.013 0.006 -0.122 -0.070 0.013 0.879 SPIN 2 eigenvalues: 0.069 0.074 0.076 0.191 0.207 eigenvectors (columns): 0.322 -0.612 -0.722 -0.025 -0.009 0.539 0.264 0.006 0.023 0.800 -0.142 0.372 -0.407 0.821 -0.048 0.560 -0.327 0.514 0.483 -0.287 -0.522 -0.557 0.222 0.303 0.525 occupation matrix ns (before diag.): 0.075 -0.002 -0.001 -0.003 -0.001 -0.002 0.157 -0.002 -0.031 0.058 -0.001 -0.002 0.153 0.048 0.025 -0.003 -0.031 0.048 0.111 -0.001 -0.001 0.058 0.025 -0.001 0.120 ------------------------ ATOM 61 ------------------------ Tr[ns( 61)] (up, down, total) = 4.38647 0.60844 4.99491 Atomic magnetic moment for atom 61 = 3.77803 SPIN 1 eigenvalues: 0.671 0.763 0.982 0.983 0.987 eigenvectors (columns): -0.012 0.038 -0.302 -0.875 0.377 -0.663 0.491 -0.472 0.063 -0.303 0.451 0.657 -0.216 0.302 0.477 -0.014 0.567 0.719 -0.325 -0.236 -0.597 -0.064 0.351 0.184 0.695 occupation matrix ns (before diag.): 0.983 -0.007 -0.003 -0.005 -0.001 -0.007 0.793 0.022 -0.064 -0.117 -0.003 0.022 0.826 -0.080 0.094 -0.005 -0.064 -0.080 0.912 0.005 -0.001 -0.117 0.094 0.005 0.873 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.187 0.208 eigenvectors (columns): 0.302 0.589 0.749 -0.015 0.015 0.510 -0.264 -0.021 -0.348 0.740 -0.219 -0.392 0.389 -0.736 -0.324 -0.123 0.652 -0.475 -0.577 0.033 -0.765 0.064 0.248 0.065 0.588 occupation matrix ns (before diag.): 0.073 0.001 0.002 -0.000 0.003 0.001 0.159 -0.003 0.027 0.058 0.002 -0.003 0.149 0.047 -0.032 -0.000 0.027 0.047 0.111 -0.003 0.003 0.058 -0.032 -0.003 0.117 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 4.48914 0.54637 5.03551 Atomic magnetic moment for atom 62 = 3.94277 SPIN 1 eigenvalues: 0.735 0.788 0.985 0.988 0.992 eigenvectors (columns): -0.013 0.034 0.171 -0.035 0.984 -0.325 0.736 -0.374 -0.462 0.019 -0.714 -0.323 0.470 -0.396 -0.094 -0.612 0.085 -0.226 0.751 0.055 0.103 0.589 0.748 0.253 -0.140 occupation matrix ns (before diag.): 0.992 -0.006 -0.001 -0.002 -0.005 -0.006 0.853 -0.011 -0.063 -0.077 -0.001 -0.011 0.838 -0.105 0.056 -0.002 -0.063 -0.105 0.892 0.007 -0.005 -0.077 0.056 0.007 0.915 SPIN 2 eigenvalues: 0.062 0.066 0.068 0.168 0.182 eigenvectors (columns): 0.612 0.730 -0.302 -0.023 0.018 0.093 -0.310 -0.488 -0.763 0.274 0.463 -0.284 0.274 0.265 0.748 -0.625 0.494 -0.034 -0.039 0.602 0.106 0.213 0.771 -0.587 -0.059 occupation matrix ns (before diag.): 0.065 0.002 -0.000 0.003 0.000 0.002 0.135 0.003 0.023 0.043 -0.000 0.003 0.137 0.052 -0.021 0.003 0.023 0.052 0.107 -0.002 0.000 0.043 -0.021 -0.002 0.103 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 4.42755 0.58457 5.01212 Atomic magnetic moment for atom 63 = 3.84299 SPIN 1 eigenvalues: 0.690 0.781 0.983 0.985 0.988 eigenvectors (columns): -0.058 -0.036 -0.868 -0.492 -0.002 -0.652 -0.507 0.216 -0.266 -0.448 -0.495 0.617 -0.240 0.439 -0.353 -0.549 0.212 0.151 -0.220 0.764 -0.158 -0.563 -0.346 0.668 0.303 occupation matrix ns (before diag.): 0.982 -0.014 -0.005 -0.008 -0.008 -0.014 0.808 -0.031 -0.085 -0.089 -0.005 -0.031 0.836 -0.107 0.047 -0.008 -0.085 -0.107 0.889 -0.001 -0.008 -0.089 0.047 -0.001 0.913 SPIN 2 eigenvalues: 0.067 0.069 0.073 0.177 0.199 eigenvectors (columns): -0.039 0.833 0.549 0.020 0.045 -0.337 -0.290 0.348 0.588 0.579 -0.474 0.181 -0.335 -0.549 0.574 0.788 -0.081 0.142 -0.217 0.552 0.198 0.426 -0.667 0.553 0.169 occupation matrix ns (before diag.): 0.070 0.005 0.001 0.003 0.001 0.005 0.150 0.007 0.029 0.047 0.001 0.007 0.144 0.055 -0.019 0.003 0.029 0.055 0.112 -0.002 0.001 0.047 -0.019 -0.002 0.107 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 4.37727 0.61705 4.99432 Atomic magnetic moment for atom 64 = 3.76022 SPIN 1 eigenvalues: 0.679 0.747 0.983 0.983 0.987 eigenvectors (columns): 0.023 0.090 0.447 0.844 -0.280 0.360 0.750 0.397 -0.187 0.339 -0.682 0.382 0.195 -0.296 -0.514 -0.291 0.481 -0.676 0.400 0.257 0.566 0.227 -0.383 -0.066 -0.691 occupation matrix ns (before diag.): 0.981 -0.019 -0.003 -0.008 -0.008 -0.019 0.811 0.006 -0.053 -0.103 -0.003 0.006 0.808 -0.104 0.098 -0.008 -0.053 -0.104 0.902 0.024 -0.008 -0.103 0.098 0.024 0.875 SPIN 2 eigenvalues: 0.069 0.074 0.075 0.192 0.207 eigenvectors (columns): -0.503 -0.078 0.858 0.059 0.030 -0.426 -0.177 -0.328 0.684 0.459 0.254 -0.549 0.088 0.481 -0.629 0.064 0.812 0.088 0.491 -0.296 0.705 -0.038 0.374 0.238 0.552 occupation matrix ns (before diag.): 0.074 0.005 0.002 0.002 0.006 0.005 0.157 0.001 0.022 0.054 0.002 0.001 0.154 0.053 -0.033 0.002 0.022 0.053 0.114 -0.008 0.006 0.054 -0.033 -0.008 0.119 ------------------------ ATOM 81 ------------------------ Tr[ns( 81)] (up, down, total) = 4.40885 0.59760 5.00645 Atomic magnetic moment for atom 81 = 3.81125 SPIN 1 eigenvalues: 0.694 0.758 0.983 0.985 0.988 eigenvectors (columns): -0.027 -0.064 -0.855 -0.513 0.012 0.720 0.376 -0.213 0.280 0.466 -0.400 0.701 -0.287 0.404 -0.320 -0.509 0.251 0.141 -0.221 0.780 0.249 0.548 0.348 -0.668 -0.266 occupation matrix ns (before diag.): 0.983 0.011 0.007 -0.000 0.011 0.011 0.803 0.023 0.086 -0.099 0.007 0.023 0.827 -0.100 -0.058 -0.000 0.086 -0.100 0.897 0.005 0.011 -0.099 -0.058 0.005 0.899 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.186 0.199 eigenvectors (columns): 0.021 -0.816 -0.575 0.041 0.014 0.333 -0.296 0.378 -0.554 -0.593 -0.464 -0.227 0.278 -0.576 0.568 0.809 0.084 -0.091 -0.197 0.539 -0.134 0.433 -0.663 -0.566 -0.185 occupation matrix ns (before diag.): 0.072 -0.004 -0.002 0.000 -0.002 -0.004 0.151 -0.006 -0.029 0.050 -0.002 -0.006 0.150 0.053 0.024 0.000 -0.029 0.053 0.111 0.001 -0.002 0.050 0.024 0.001 0.113 ------------------------ ATOM 82 ------------------------ Tr[ns( 82)] (up, down, total) = 4.37901 0.61592 4.99493 Atomic magnetic moment for atom 82 = 3.76309 SPIN 1 eigenvalues: 0.697 0.730 0.982 0.983 0.987 eigenvectors (columns): -0.054 -0.002 0.650 0.663 0.367 0.696 -0.409 -0.399 0.250 0.356 0.350 0.731 0.089 -0.322 0.481 -0.073 0.535 -0.504 0.627 -0.247 0.620 0.108 0.395 0.033 -0.668 occupation matrix ns (before diag.): 0.982 0.011 0.006 -0.001 0.009 0.011 0.802 0.007 0.069 -0.113 0.006 0.007 0.813 -0.092 -0.083 -0.001 0.069 -0.092 0.909 -0.001 0.009 -0.113 -0.083 -0.001 0.872 SPIN 2 eigenvalues: 0.070 0.072 0.075 0.195 0.204 eigenvectors (columns): -0.015 0.754 0.656 -0.018 -0.040 -0.591 -0.003 0.031 -0.232 0.772 -0.040 -0.366 0.453 0.790 0.187 -0.387 0.482 -0.554 0.547 -0.108 0.707 0.257 -0.238 0.150 0.596 occupation matrix ns (before diag.): 0.074 -0.004 -0.002 -0.002 -0.004 -0.004 0.157 -0.003 -0.027 0.057 -0.002 -0.003 0.154 0.049 0.029 -0.002 -0.027 0.049 0.111 0.003 -0.004 0.057 0.029 0.003 0.121 ------------------------ ATOM 83 ------------------------ Tr[ns( 83)] (up, down, total) = 4.38717 0.60926 4.99642 Atomic magnetic moment for atom 83 = 3.77791 SPIN 1 eigenvalues: 0.702 0.734 0.983 0.983 0.987 eigenvectors (columns): 0.040 0.020 0.633 0.687 -0.354 -0.245 -0.768 -0.413 0.237 -0.351 -0.757 0.294 0.120 -0.319 -0.474 -0.312 0.456 -0.519 0.607 0.240 -0.518 -0.339 0.381 0.043 0.685 occupation matrix ns (before diag.): 0.983 0.007 0.008 0.001 0.007 0.007 0.819 0.005 0.065 -0.101 0.008 0.005 0.801 -0.100 -0.087 0.001 0.065 -0.100 0.904 -0.006 0.007 -0.101 -0.087 -0.006 0.880 SPIN 2 eigenvalues: 0.070 0.071 0.073 0.194 0.200 eigenvectors (columns): -0.306 0.391 -0.867 -0.004 -0.038 0.548 0.170 -0.140 0.656 0.471 0.138 -0.486 -0.293 -0.507 0.634 0.216 0.757 0.257 -0.502 0.250 -0.736 0.096 0.277 0.248 0.558 occupation matrix ns (before diag.): 0.073 -0.002 -0.002 -0.001 -0.004 -0.002 0.152 -0.002 -0.025 0.054 -0.002 -0.002 0.155 0.052 0.030 -0.001 -0.025 0.052 0.110 0.003 -0.004 0.054 0.030 0.003 0.119 ------------------------ ATOM 84 ------------------------ Tr[ns( 84)] (up, down, total) = 4.47856 0.55467 5.03323 Atomic magnetic moment for atom 84 = 3.92389 SPIN 1 eigenvalues: 0.747 0.765 0.985 0.988 0.992 eigenvectors (columns): 0.033 0.050 0.160 0.034 0.985 -0.736 -0.316 0.383 -0.460 -0.006 0.335 -0.712 0.493 0.365 -0.068 0.485 -0.347 -0.261 -0.756 0.070 -0.331 -0.520 -0.718 0.287 0.144 occupation matrix ns (before diag.): 0.991 0.009 0.005 0.000 0.009 0.009 0.835 0.009 0.062 -0.095 0.005 0.009 0.847 -0.094 -0.055 0.000 0.062 -0.094 0.905 -0.002 0.009 -0.095 -0.055 -0.002 0.900 SPIN 2 eigenvalues: 0.065 0.066 0.068 0.176 0.180 eigenvectors (columns): 0.603 0.774 -0.188 0.041 0.011 -0.133 0.269 0.514 -0.635 -0.493 0.451 -0.265 0.289 -0.474 0.646 -0.644 0.488 -0.060 -0.148 0.568 -0.016 -0.145 -0.783 -0.590 -0.130 occupation matrix ns (before diag.): 0.066 -0.004 -0.002 0.000 -0.002 -0.004 0.139 -0.003 -0.022 0.048 -0.002 -0.003 0.138 0.050 0.021 0.000 -0.022 0.050 0.105 0.001 -0.002 0.048 0.021 0.001 0.108 ------------------------ ATOM 101 ------------------------ Tr[ns(101)] (up, down, total) = 4.38390 0.61803 5.00193 Atomic magnetic moment for atom 101 = 3.76588 SPIN 1 eigenvalues: 0.682 0.745 0.984 0.985 0.988 eigenvectors (columns): 0.026 0.046 -0.831 0.553 0.002 0.633 0.522 0.162 0.173 -0.520 -0.490 0.636 0.306 0.428 0.280 -0.052 0.566 -0.428 -0.688 0.141 0.596 0.017 0.077 0.083 0.794 occupation matrix ns (before diag.): 0.983 -0.010 -0.003 -0.006 -0.005 -0.010 0.799 0.014 -0.061 -0.118 -0.003 0.014 0.815 -0.094 0.087 -0.006 -0.061 -0.094 0.907 0.008 -0.005 -0.118 0.087 0.008 0.879 SPIN 2 eigenvalues: 0.070 0.074 0.076 0.192 0.206 eigenvectors (columns): 0.315 0.679 0.662 -0.020 0.023 0.528 -0.233 -0.049 -0.386 0.718 -0.158 -0.364 0.438 -0.722 -0.360 -0.180 0.591 -0.537 -0.574 -0.021 -0.751 0.056 0.280 0.009 0.595 occupation matrix ns (before diag.): 0.074 0.002 0.001 0.001 0.003 0.002 0.159 -0.001 0.025 0.058 0.001 -0.001 0.153 0.049 -0.029 0.001 0.025 0.049 0.113 -0.003 0.003 0.058 -0.029 -0.003 0.119 ------------------------ ATOM 102 ------------------------ Tr[ns(102)] (up, down, total) = 4.46050 0.56922 5.02971 Atomic magnetic moment for atom 102 = 3.89128 SPIN 1 eigenvalues: 0.741 0.753 0.986 0.988 0.992 eigenvectors (columns): 0.011 0.050 0.153 -0.007 0.987 0.592 0.538 -0.256 -0.542 0.002 -0.520 0.592 -0.546 0.278 0.062 -0.108 0.591 0.779 0.101 -0.149 0.606 0.087 -0.082 0.786 0.007 occupation matrix ns (before diag.): 0.991 -0.008 -0.005 -0.008 -0.003 -0.008 0.833 0.000 -0.059 -0.100 -0.005 0.000 0.838 -0.095 0.066 -0.008 -0.059 -0.095 0.902 0.004 -0.003 -0.100 0.066 0.004 0.896 SPIN 2 eigenvalues: 0.066 0.068 0.070 0.181 0.184 eigenvectors (columns): -0.550 0.832 -0.065 0.005 -0.031 0.489 0.286 -0.160 -0.370 -0.719 0.107 0.097 0.586 0.701 -0.380 -0.401 -0.333 -0.615 0.373 -0.460 -0.535 -0.325 0.498 -0.483 -0.356 occupation matrix ns (before diag.): 0.068 0.003 0.002 0.002 0.000 0.003 0.143 0.002 0.023 0.050 0.002 0.002 0.141 0.049 -0.022 0.002 0.023 0.049 0.109 -0.002 0.000 0.050 -0.022 -0.002 0.109 ------------------------ ATOM 103 ------------------------ Tr[ns(103)] (up, down, total) = 4.41669 0.59207 5.00877 Atomic magnetic moment for atom 103 = 3.82462 SPIN 1 eigenvalues: 0.689 0.771 0.983 0.985 0.988 eigenvectors (columns): 0.044 0.021 -0.017 0.650 0.758 0.548 0.613 -0.530 0.123 -0.166 0.590 -0.509 0.241 0.432 -0.385 0.591 -0.089 0.217 -0.599 0.487 0.027 0.597 0.783 0.130 -0.112 occupation matrix ns (before diag.): 0.986 -0.010 -0.006 -0.006 -0.003 -0.010 0.815 -0.029 -0.084 -0.082 -0.006 -0.029 0.827 -0.114 0.060 -0.006 -0.084 -0.114 0.881 0.006 -0.003 -0.082 0.060 0.006 0.907 SPIN 2 eigenvalues: 0.068 0.069 0.073 0.182 0.200 eigenvectors (columns): -0.495 -0.483 -0.721 -0.019 -0.038 -0.075 0.505 -0.244 -0.677 -0.471 -0.515 0.067 0.332 0.441 -0.653 0.676 -0.392 -0.174 0.105 -0.590 -0.165 -0.595 0.530 -0.579 -0.053 occupation matrix ns (before diag.): 0.071 0.004 0.001 0.004 0.000 0.004 0.150 0.006 0.029 0.047 0.001 0.006 0.147 0.056 -0.024 0.004 0.029 0.056 0.116 -0.003 0.000 0.047 -0.024 -0.003 0.108 ------------------------ ATOM 104 ------------------------ Tr[ns(104)] (up, down, total) = 4.35863 0.63241 4.99104 Atomic magnetic moment for atom 104 = 3.72622 SPIN 1 eigenvalues: 0.683 0.723 0.983 0.983 0.987 eigenvectors (columns): -0.005 0.059 -0.883 0.204 0.419 -0.011 0.836 -0.158 -0.479 -0.216 -0.782 0.015 -0.160 0.326 -0.506 -0.485 0.316 0.387 0.115 0.709 0.392 0.444 0.144 0.781 -0.135 occupation matrix ns (before diag.): 0.983 -0.013 -0.002 -0.004 -0.006 -0.013 0.801 -0.005 -0.071 -0.095 -0.002 -0.005 0.801 -0.116 0.090 -0.004 -0.071 -0.116 0.889 0.020 -0.006 -0.095 0.090 0.020 0.885 SPIN 2 eigenvalues: 0.072 0.074 0.077 0.200 0.209 eigenvectors (columns): -0.189 0.539 0.819 0.050 0.004 -0.323 0.317 -0.333 0.807 0.183 0.502 0.329 -0.110 0.200 -0.766 -0.335 -0.659 0.336 0.366 -0.455 0.704 -0.259 0.305 0.415 0.415 occupation matrix ns (before diag.): 0.076 0.004 0.001 0.003 0.004 0.004 0.161 0.002 0.025 0.053 0.001 0.002 0.158 0.057 -0.033 0.003 0.025 0.057 0.119 -0.006 0.004 0.053 -0.033 -0.006 0.118 Number of occupied Hubbard levels = 120.2452 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.84E-08, avg # of iterations = 2.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 43453.3 secs total energy = -16358.32742463 Ry estimated scf accuracy < 0.00061576 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.03 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 5.87E-08, avg # of iterations = 1.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 43512.1 secs total energy = -16358.32737554 Ry estimated scf accuracy < 0.00029190 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.04 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 2.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 43581.7 secs total energy = -16358.32738178 Ry estimated scf accuracy < 0.00028570 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.04 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 1.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 43639.9 secs total energy = -16358.32740845 Ry estimated scf accuracy < 0.00002747 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.04 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.62E-09, avg # of iterations = 2.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 43707.3 secs total energy = -16358.32741274 Ry estimated scf accuracy < 0.00001509 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.04 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 1.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 43765.5 secs total energy = -16358.32741484 Ry estimated scf accuracy < 0.00000447 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.04 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 4.26E-10, avg # of iterations = 2.4 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 43834.8 secs total energy = -16358.32741559 Ry estimated scf accuracy < 0.00000230 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.04 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 1.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 43893.5 secs total energy = -16358.32741591 Ry estimated scf accuracy < 0.00000067 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.04 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 6.39E-11, avg # of iterations = 2.5 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 43960.0 secs total energy = -16358.32741604 Ry estimated scf accuracy < 0.00000038 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.04 Bohr mag/cell iteration # 10 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 3.60E-11, avg # of iterations = 1.5 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 44020.3 secs total energy = -16358.32741613 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.04 Bohr mag/cell iteration # 11 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 3.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 44095.4 secs total energy = -16358.32741617 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.04 Bohr mag/cell iteration # 12 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 4.80E-12, avg # of iterations = 1.5 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 44155.4 secs total energy = -16358.32741619 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.04 Bohr mag/cell iteration # 13 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.81E-12, avg # of iterations = 1.8 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 44217.4 secs total energy = -16358.32741620 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.04 Bohr mag/cell iteration # 14 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.35E-12, avg # of iterations = 2.6 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 44293.0 secs total energy = -16358.32741620 Ry estimated scf accuracy < 4.2E-09 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.04 Bohr mag/cell iteration # 15 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 4.00E-13, avg # of iterations = 2.6 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 44358.8 secs total energy = -16358.32741621 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.04 Bohr mag/cell iteration # 16 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.33E-13, avg # of iterations = 2.9 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 44435.7 secs total energy = -16358.32741621 Ry estimated scf accuracy < 9.5E-10 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.04 Bohr mag/cell iteration # 17 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 2.310E-01 2.503E-01 total cpu time spent up to now is 44494.0 secs total energy = -16358.32741621 Ry estimated scf accuracy < 4.7E-10 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.04 Bohr mag/cell iteration # 18 ecut= 45.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.5 negative rho (up, down): 2.310E-01 2.503E-01 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.071) charge= 11.8590 magn= 3.3737 atom 2 (R=0.071) charge= 11.8513 magn= 3.2965 atom 3 (R=0.071) charge= 11.8554 magn= 3.3425 atom 4 (R=0.071) charge= 11.8637 magn= 3.4395 atom 5 (R=0.071) charge= 5.3457 magn= -0.0639 atom 6 (R=0.071) charge= 5.3503 magn= -0.0596 atom 7 (R=0.071) charge= 5.3449 magn= -0.0715 atom 8 (R=0.071) charge= 5.3453 magn= -0.0699 atom 9 (R=0.071) charge= 5.3388 magn= -0.0651 atom 10 (R=0.071) charge= 5.3515 magn= -0.0619 atom 11 (R=0.071) charge= 5.3498 magn= -0.0721 atom 12 (R=0.071) charge= 5.3367 magn= -0.0750 atom 13 (R=0.071) charge= 5.3444 magn= -0.0617 atom 14 (R=0.071) charge= 5.3491 magn= -0.0635 atom 15 (R=0.071) charge= 5.3472 magn= -0.0667 atom 16 (R=0.071) charge= 5.3559 magn= -0.0558 atom 17 (R=0.092) charge= 7.1732 magn= 0.0044 atom 18 (R=0.092) charge= 7.1749 magn= 0.0037 atom 19 (R=0.089) charge= 6.3965 magn= 0.0112 atom 20 (R=0.089) charge= 6.3932 magn= 0.0119 atom 21 (R=0.071) charge= 11.8539 magn= 3.3385 atom 22 (R=0.071) charge= 11.8585 magn= 3.3932 atom 23 (R=0.071) charge= 11.8558 magn= 3.3431 atom 24 (R=0.071) charge= 11.8559 magn= 3.3390 atom 25 (R=0.071) charge= 5.3475 magn= -0.0578 atom 26 (R=0.071) charge= 5.3520 magn= -0.0623 atom 27 (R=0.071) charge= 5.3423 magn= -0.0679 atom 28 (R=0.071) charge= 5.3421 magn= -0.0749 atom 29 (R=0.071) charge= 5.3534 magn= -0.0543 atom 30 (R=0.071) charge= 5.3576 magn= -0.0621 atom 31 (R=0.071) charge= 5.3460 magn= -0.0635 atom 32 (R=0.071) charge= 5.3463 magn= -0.0648 atom 33 (R=0.071) charge= 5.3377 magn= -0.0705 atom 34 (R=0.071) charge= 5.3408 magn= -0.0712 atom 35 (R=0.071) charge= 5.3472 magn= -0.0610 atom 36 (R=0.071) charge= 5.3563 magn= -0.0546 atom 37 (R=0.092) charge= 7.1692 magn= 0.0041 atom 38 (R=0.089) charge= 6.3962 magn= 0.0116 atom 39 (R=0.089) charge= 6.3921 magn= 0.0125 atom 40 (R=0.089) charge= 6.3977 magn= 0.0112 atom 41 (R=0.071) charge= 11.8562 magn= 3.3510 atom 42 (R=0.071) charge= 11.8532 magn= 3.3092 atom 43 (R=0.071) charge= 11.8589 magn= 3.4053 atom 44 (R=0.071) charge= 11.8518 magn= 3.3194 atom 45 (R=0.089) charge= 6.3961 magn= 0.0115 atom 46 (R=0.092) charge= 7.1720 magn= 0.0042 atom 47 (R=0.089) charge= 6.3970 magn= 0.0115 atom 48 (R=0.089) charge= 6.3966 magn= 0.0121 atom 49 (R=0.071) charge= 5.3453 magn= -0.0661 atom 50 (R=0.071) charge= 5.3511 magn= -0.0597 atom 51 (R=0.071) charge= 5.3510 magn= -0.0598 atom 52 (R=0.071) charge= 5.3513 magn= -0.0588 atom 53 (R=0.071) charge= 5.3496 magn= -0.0683 atom 54 (R=0.071) charge= 5.3433 magn= -0.0579 atom 55 (R=0.071) charge= 5.3421 magn= -0.0589 atom 56 (R=0.071) charge= 5.3528 magn= -0.0625 atom 57 (R=0.071) charge= 5.3368 magn= -0.0659 atom 58 (R=0.071) charge= 5.3452 magn= -0.0691 atom 59 (R=0.071) charge= 5.3475 magn= -0.0624 atom 60 (R=0.071) charge= 5.3536 magn= -0.0601 atom 61 (R=0.071) charge= 11.8544 magn= 3.3305 atom 62 (R=0.071) charge= 11.8669 magn= 3.4496 atom 63 (R=0.071) charge= 11.8620 magn= 3.3789 atom 64 (R=0.071) charge= 11.8537 magn= 3.3168 atom 65 (R=0.071) charge= 5.3507 magn= -0.0610 atom 66 (R=0.071) charge= 5.3496 magn= -0.0573 atom 67 (R=0.071) charge= 5.3538 magn= -0.0580 atom 68 (R=0.071) charge= 5.3451 magn= -0.0771 atom 69 (R=0.071) charge= 5.3380 magn= -0.0661 atom 70 (R=0.071) charge= 5.3392 magn= -0.0689 atom 71 (R=0.071) charge= 5.3401 magn= -0.0660 atom 72 (R=0.071) charge= 5.3515 magn= -0.0665 atom 73 (R=0.071) charge= 5.3512 magn= -0.0620 atom 74 (R=0.071) charge= 5.3512 magn= -0.0508 atom 75 (R=0.071) charge= 5.3461 magn= -0.0699 atom 76 (R=0.071) charge= 5.3484 magn= -0.0688 atom 77 (R=0.089) charge= 6.3963 magn= 0.0117 atom 78 (R=0.089) charge= 6.3981 magn= 0.0112 atom 79 (R=0.092) charge= 7.1710 magn= 0.0040 atom 80 (R=0.089) charge= 6.3960 magn= 0.0124 atom 81 (R=0.071) charge= 11.8567 magn= 3.3534 atom 82 (R=0.071) charge= 11.8538 magn= 3.3192 atom 83 (R=0.071) charge= 11.8552 magn= 3.3306 atom 84 (R=0.071) charge= 11.8643 magn= 3.4341 atom 85 (R=0.089) charge= 6.3974 magn= 0.0114 atom 86 (R=0.089) charge= 6.3969 magn= 0.0113 atom 87 (R=0.092) charge= 7.1717 magn= 0.0042 atom 88 (R=0.089) charge= 6.3954 magn= 0.0122 atom 89 (R=0.071) charge= 5.3509 magn= -0.0646 atom 90 (R=0.071) charge= 5.3558 magn= -0.0514 atom 91 (R=0.071) charge= 5.3469 magn= -0.0771 atom 92 (R=0.071) charge= 5.3508 magn= -0.0614 atom 93 (R=0.071) charge= 5.3528 magn= -0.0536 atom 94 (R=0.071) charge= 5.3504 magn= -0.0586 atom 95 (R=0.071) charge= 5.3362 magn= -0.0739 atom 96 (R=0.071) charge= 5.3513 magn= -0.0581 atom 97 (R=0.071) charge= 5.3430 magn= -0.0605 atom 98 (R=0.071) charge= 5.3443 magn= -0.0703 atom 99 (R=0.071) charge= 5.3454 magn= -0.0713 atom 100 (R=0.071) charge= 5.3409 magn= -0.0606 atom 101 (R=0.071) charge= 11.8519 magn= 3.3169 atom 102 (R=0.071) charge= 11.8606 magn= 3.4083 atom 103 (R=0.071) charge= 11.8585 magn= 3.3639 atom 104 (R=0.071) charge= 11.8495 magn= 3.2892 atom 105 (R=0.089) charge= 6.3960 magn= 0.0120 atom 106 (R=0.089) charge= 6.3927 magn= 0.0126 atom 107 (R=0.092) charge= 7.1732 magn= 0.0041 atom 108 (R=0.089) charge= 6.3936 magn= 0.0115 atom 109 (R=0.071) charge= 5.3528 magn= -0.0607 atom 110 (R=0.071) charge= 5.3371 magn= -0.0666 atom 111 (R=0.071) charge= 5.3531 magn= -0.0595 atom 112 (R=0.071) charge= 5.3494 magn= -0.0584 atom 113 (R=0.071) charge= 5.3489 magn= -0.0645 atom 114 (R=0.071) charge= 5.3539 magn= -0.0624 atom 115 (R=0.071) charge= 5.3462 magn= -0.0567 atom 116 (R=0.071) charge= 5.3423 magn= -0.0678 atom 117 (R=0.071) charge= 5.3485 magn= -0.0572 atom 118 (R=0.071) charge= 5.3398 magn= -0.0669 atom 119 (R=0.071) charge= 5.3492 magn= -0.0664 atom 120 (R=0.071) charge= 5.3463 magn= -0.0720 total cpu time spent up to now is 44554.8 secs End of self-consistent calculation =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.43112 0.58873 5.01985 Atomic magnetic moment for atom 1 = 3.84238 SPIN 1 eigenvalues: 0.703 0.766 0.984 0.987 0.992 eigenvectors (columns): -0.025 -0.021 -0.773 0.579 -0.258 0.127 0.811 0.338 0.355 -0.292 0.791 -0.175 -0.046 -0.266 -0.520 0.415 -0.358 0.354 0.651 0.388 0.430 0.427 -0.402 -0.210 0.653 occupation matrix ns (before diag.): 0.985 0.006 0.006 0.002 0.003 0.006 0.837 0.004 0.048 -0.093 0.006 0.004 0.804 -0.108 -0.082 0.002 0.048 -0.108 0.910 -0.015 0.003 -0.093 -0.082 -0.015 0.896 SPIN 2 eigenvalues: 0.067 0.071 0.073 0.182 0.196 eigenvectors (columns): -0.355 0.435 -0.827 -0.014 -0.032 0.391 -0.269 -0.334 0.757 0.300 0.405 0.425 0.027 -0.338 0.735 -0.267 -0.731 -0.278 -0.401 0.396 -0.697 0.154 0.356 0.389 0.460 occupation matrix ns (before diag.): 0.072 -0.001 -0.002 -0.001 -0.004 -0.001 0.146 -0.001 -0.018 0.051 -0.002 -0.001 0.151 0.052 0.029 -0.001 -0.018 0.052 0.108 0.005 -0.004 0.051 0.029 0.005 0.113 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 4.36404 0.62867 4.99271 Atomic magnetic moment for atom 2 = 3.73537 SPIN 1 eigenvalues: 0.676 0.735 0.983 0.983 0.986 eigenvectors (columns): -0.041 -0.040 0.036 0.941 -0.332 0.799 -0.087 -0.037 0.226 0.549 0.049 0.816 -0.573 0.058 -0.004 -0.302 0.467 0.651 0.156 0.493 0.516 0.328 0.495 -0.189 -0.587 occupation matrix ns (before diag.): 0.983 0.009 0.009 0.000 0.010 0.009 0.787 0.006 0.085 -0.120 0.009 0.006 0.817 -0.090 -0.074 0.000 0.085 -0.090 0.902 0.009 0.010 -0.120 -0.074 0.009 0.876 SPIN 2 eigenvalues: 0.071 0.074 0.076 0.197 0.210 eigenvectors (columns): -0.292 -0.355 0.887 -0.029 -0.026 -0.506 0.315 -0.017 -0.004 0.803 0.225 0.447 0.279 0.819 -0.024 -0.653 -0.366 -0.353 0.491 -0.272 0.427 -0.664 -0.100 0.294 0.529 occupation matrix ns (before diag.): 0.076 -0.003 -0.002 -0.002 -0.003 -0.003 0.161 -0.003 -0.031 0.058 -0.002 -0.003 0.157 0.050 0.028 -0.002 -0.031 0.050 0.113 -0.001 -0.003 0.058 0.028 -0.001 0.122 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 4.40252 0.60410 5.00662 Atomic magnetic moment for atom 3 = 3.79842 SPIN 1 eigenvalues: 0.675 0.770 0.983 0.983 0.991 eigenvectors (columns): -0.042 -0.051 -0.195 -0.904 -0.374 0.698 0.403 -0.013 -0.270 0.527 -0.423 0.700 0.560 -0.129 -0.029 -0.524 0.224 -0.662 -0.046 0.484 0.240 0.542 -0.458 0.300 -0.590 occupation matrix ns (before diag.): 0.983 0.012 0.002 -0.006 0.011 0.012 0.801 0.031 0.096 -0.101 0.002 0.031 0.823 -0.102 -0.050 -0.006 0.096 -0.102 0.890 0.010 0.011 -0.101 -0.050 0.010 0.905 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.183 0.206 eigenvectors (columns): 0.093 0.716 0.691 -0.026 -0.024 0.378 0.305 -0.326 0.551 0.595 -0.427 0.303 -0.254 0.585 -0.565 0.791 -0.197 0.086 0.198 -0.537 -0.201 -0.514 0.587 0.560 0.193 occupation matrix ns (before diag.): 0.074 -0.005 -0.001 0.001 -0.000 -0.005 0.153 -0.008 -0.032 0.050 -0.001 -0.008 0.152 0.055 0.021 0.001 -0.032 0.055 0.112 -0.001 -0.000 0.050 0.021 -0.001 0.113 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 4.48975 0.55328 5.04303 Atomic magnetic moment for atom 4 = 3.93647 SPIN 1 eigenvalues: 0.734 0.783 0.986 0.991 0.995 eigenvectors (columns): -0.043 -0.001 -0.266 -0.584 0.765 0.291 0.753 0.565 -0.120 0.123 0.716 -0.328 0.033 -0.513 -0.340 0.368 -0.449 0.397 0.479 0.524 0.515 0.352 -0.671 0.389 0.093 occupation matrix ns (before diag.): 0.992 0.004 0.007 0.006 0.005 0.004 0.850 -0.002 0.042 -0.092 0.007 -0.002 0.838 -0.099 -0.071 0.006 0.042 -0.099 0.915 -0.014 0.005 -0.092 -0.071 -0.014 0.895 SPIN 2 eigenvalues: 0.064 0.066 0.069 0.170 0.184 eigenvectors (columns): -0.646 0.669 -0.365 -0.005 -0.039 0.315 0.063 -0.499 0.678 0.434 0.321 0.458 0.208 -0.459 0.658 -0.239 -0.527 -0.573 -0.475 0.334 -0.568 -0.245 0.497 0.322 0.515 occupation matrix ns (before diag.): 0.066 -0.001 -0.002 -0.001 -0.004 -0.001 0.137 0.001 -0.015 0.049 -0.002 0.001 0.139 0.048 0.025 -0.001 -0.015 0.048 0.104 0.003 -0.004 0.049 0.025 0.003 0.108 ------------------------ ATOM 21 ------------------------ Tr[ns( 21)] (up, down, total) = 4.40548 0.60829 5.01376 Atomic magnetic moment for atom 21 = 3.79719 SPIN 1 eigenvalues: 0.696 0.748 0.985 0.988 0.989 eigenvectors (columns): -0.001 -0.074 0.985 -0.089 0.125 -0.229 -0.806 -0.088 -0.518 -0.150 0.753 -0.245 0.074 0.201 -0.571 0.405 -0.402 -0.107 0.240 0.778 -0.464 -0.351 0.067 0.791 -0.174 occupation matrix ns (before diag.): 0.984 -0.014 -0.004 -0.007 -0.007 -0.014 0.817 0.003 -0.051 -0.099 -0.004 0.003 0.808 -0.113 0.082 -0.007 -0.051 -0.113 0.902 0.021 -0.007 -0.099 0.082 0.021 0.895 SPIN 2 eigenvalues: 0.070 0.073 0.076 0.188 0.202 eigenvectors (columns): 0.419 0.595 0.684 0.054 0.009 0.410 0.072 -0.378 0.761 0.323 -0.338 0.456 -0.207 0.342 -0.720 0.109 -0.654 0.475 0.412 -0.406 -0.728 0.073 0.348 0.362 0.460 occupation matrix ns (before diag.): 0.074 0.004 0.001 0.003 0.004 0.004 0.153 0.000 0.018 0.051 0.001 0.000 0.153 0.054 -0.030 0.003 0.018 0.054 0.114 -0.006 0.004 0.051 -0.030 -0.006 0.114 ------------------------ ATOM 22 ------------------------ Tr[ns( 22)] (up, down, total) = 4.44986 0.57813 5.02799 Atomic magnetic moment for atom 22 = 3.87173 SPIN 1 eigenvalues: 0.727 0.757 0.985 0.989 0.992 eigenvectors (columns): -0.000 0.023 0.166 0.064 0.984 0.319 0.751 0.561 -0.095 -0.106 -0.705 0.332 0.052 0.622 -0.058 -0.352 0.479 -0.522 -0.600 0.116 0.527 0.310 -0.619 0.489 0.065 occupation matrix ns (before diag.): 0.992 -0.005 -0.002 -0.002 -0.001 -0.005 0.830 0.001 -0.053 -0.097 -0.002 0.001 0.833 -0.102 0.073 -0.002 -0.053 -0.102 0.902 0.013 -0.001 -0.097 0.073 0.013 0.893 SPIN 2 eigenvalues: 0.067 0.070 0.071 0.182 0.189 eigenvectors (columns): 0.555 0.822 0.124 0.021 0.010 0.359 -0.204 -0.405 0.658 0.483 -0.347 0.291 -0.410 0.486 -0.625 0.173 -0.240 0.748 0.512 -0.300 -0.643 0.375 0.304 0.262 0.534 occupation matrix ns (before diag.): 0.069 0.001 0.001 0.001 0.002 0.001 0.146 0.000 0.020 0.050 0.001 0.000 0.143 0.050 -0.026 0.001 0.020 0.050 0.111 -0.003 0.002 0.050 -0.026 -0.003 0.110 ------------------------ ATOM 23 ------------------------ Tr[ns( 23)] (up, down, total) = 4.40261 0.60406 5.00667 Atomic magnetic moment for atom 23 = 3.79855 SPIN 1 eigenvalues: 0.687 0.758 0.983 0.986 0.988 eigenvectors (columns): -0.030 0.018 0.786 0.612 0.081 -0.807 0.182 -0.211 0.284 -0.436 0.164 0.775 0.314 -0.367 -0.373 -0.210 0.548 -0.187 0.110 0.780 -0.525 -0.257 0.452 -0.631 0.236 occupation matrix ns (before diag.): 0.984 -0.008 -0.002 -0.004 -0.005 -0.008 0.784 0.008 -0.074 -0.116 -0.002 0.008 0.841 -0.087 0.070 -0.004 -0.074 -0.087 0.906 -0.000 -0.005 -0.116 0.070 -0.000 0.888 SPIN 2 eigenvalues: 0.069 0.071 0.074 0.187 0.203 eigenvectors (columns): -0.298 0.530 0.793 -0.014 0.022 -0.487 -0.299 -0.008 -0.125 0.811 0.251 -0.407 0.355 -0.794 -0.118 0.028 0.670 -0.452 -0.562 0.172 0.781 0.123 0.199 0.192 0.546 occupation matrix ns (before diag.): 0.073 0.002 0.002 0.000 0.002 0.002 0.159 -0.001 0.027 0.056 0.002 -0.001 0.146 0.048 -0.026 0.000 0.027 0.048 0.112 -0.000 0.002 0.056 -0.026 -0.000 0.114 ------------------------ ATOM 24 ------------------------ Tr[ns( 24)] (up, down, total) = 4.39959 0.60679 5.00638 Atomic magnetic moment for atom 24 = 3.79280 SPIN 1 eigenvalues: 0.695 0.748 0.983 0.986 0.988 eigenvectors (columns): -0.064 0.022 -0.746 -0.663 -0.020 -0.767 -0.300 0.191 -0.135 -0.516 -0.302 0.743 0.381 -0.382 0.257 -0.471 0.334 -0.506 0.621 0.157 -0.307 -0.496 0.081 -0.102 0.802 occupation matrix ns (before diag.): 0.983 -0.012 -0.009 -0.011 -0.003 -0.012 0.793 -0.015 -0.081 -0.105 -0.009 -0.015 0.828 -0.100 0.061 -0.011 -0.081 -0.100 0.894 -0.002 -0.003 -0.105 0.061 -0.002 0.901 SPIN 2 eigenvalues: 0.069 0.073 0.074 0.188 0.203 eigenvectors (columns): -0.227 0.543 -0.807 -0.009 0.043 0.509 -0.135 -0.202 0.437 0.701 0.224 0.477 0.289 -0.672 0.432 -0.595 -0.527 -0.157 -0.325 0.488 -0.534 0.426 0.447 0.501 0.287 occupation matrix ns (before diag.): 0.074 0.004 0.003 0.003 -0.000 0.004 0.158 0.005 0.029 0.052 0.003 0.005 0.149 0.053 -0.022 0.003 0.029 0.053 0.114 -0.002 -0.000 0.052 -0.022 -0.002 0.112 ------------------------ ATOM 41 ------------------------ Tr[ns( 41)] (up, down, total) = 4.40699 0.59905 5.00603 Atomic magnetic moment for atom 41 = 3.80794 SPIN 1 eigenvalues: 0.686 0.766 0.983 0.985 0.988 eigenvectors (columns): -0.025 -0.069 0.007 0.681 0.728 -0.119 0.805 -0.543 -0.109 0.180 0.780 0.065 -0.279 0.423 -0.361 0.529 -0.236 -0.167 -0.584 0.544 0.312 0.537 0.775 -0.056 0.107 occupation matrix ns (before diag.): 0.985 0.012 0.006 0.002 0.011 0.012 0.838 0.016 0.060 -0.083 0.006 0.016 0.802 -0.121 -0.080 0.002 0.060 -0.121 0.890 -0.021 0.011 -0.083 -0.080 -0.021 0.892 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.185 0.202 eigenvectors (columns): -0.440 0.760 -0.474 -0.055 -0.021 -0.073 -0.293 -0.497 0.813 0.019 -0.547 -0.215 0.135 -0.063 0.795 0.639 0.050 -0.509 -0.248 0.519 0.306 0.536 0.502 0.520 0.312 occupation matrix ns (before diag.): 0.071 -0.005 -0.003 0.001 -0.004 -0.005 0.147 -0.004 -0.021 0.049 -0.003 -0.004 0.153 0.057 0.029 0.001 -0.021 0.057 0.113 0.005 -0.004 0.049 0.029 0.005 0.115 ------------------------ ATOM 42 ------------------------ Tr[ns( 42)] (up, down, total) = 4.37286 0.62167 4.99453 Atomic magnetic moment for atom 42 = 3.75120 SPIN 1 eigenvalues: 0.671 0.749 0.983 0.983 0.987 eigenvectors (columns): 0.035 0.070 -0.748 0.515 0.411 -0.654 -0.489 0.331 0.418 0.218 0.522 -0.600 -0.028 0.381 -0.471 0.531 -0.165 0.380 -0.049 0.737 -0.129 -0.607 -0.430 -0.642 0.136 occupation matrix ns (before diag.): 0.982 0.016 0.003 -0.002 0.011 0.016 0.794 0.037 0.090 -0.096 0.003 0.037 0.815 -0.111 -0.064 -0.002 0.090 -0.111 0.891 -0.002 0.011 -0.096 -0.064 -0.002 0.892 SPIN 2 eigenvalues: 0.071 0.073 0.075 0.193 0.210 eigenvectors (columns): 0.252 0.437 0.861 0.050 0.028 0.484 0.232 -0.207 -0.550 -0.605 -0.252 0.514 -0.173 -0.565 0.568 0.670 -0.474 0.039 -0.208 0.530 -0.435 -0.516 0.429 -0.576 -0.169 occupation matrix ns (before diag.): 0.075 -0.006 -0.001 0.001 -0.003 -0.006 0.159 -0.009 -0.031 0.052 -0.001 -0.009 0.155 0.056 0.026 0.001 -0.031 0.056 0.116 0.003 -0.003 0.052 0.026 0.003 0.117 ------------------------ ATOM 43 ------------------------ Tr[ns( 43)] (up, down, total) = 4.45744 0.57033 5.02777 Atomic magnetic moment for atom 43 = 3.88712 SPIN 1 eigenvalues: 0.716 0.775 0.985 0.989 0.992 eigenvectors (columns): 0.022 0.022 -0.143 0.020 0.989 -0.369 -0.696 -0.251 -0.563 -0.002 -0.698 0.395 0.527 -0.267 0.088 -0.276 0.520 -0.792 -0.109 -0.118 -0.548 -0.297 -0.109 0.775 -0.013 occupation matrix ns (before diag.): 0.992 0.005 0.003 -0.002 0.005 0.005 0.848 -0.011 0.049 -0.099 0.003 -0.011 0.822 -0.095 -0.079 -0.002 0.049 -0.095 0.908 -0.009 0.005 -0.099 -0.079 -0.009 0.888 SPIN 2 eigenvalues: 0.067 0.069 0.069 0.178 0.188 eigenvectors (columns): -0.753 0.657 -0.022 -0.010 -0.020 0.386 0.465 -0.018 0.666 0.436 0.013 0.008 -0.588 -0.464 0.663 0.217 0.275 0.737 -0.494 0.300 -0.487 -0.525 0.333 0.312 0.528 occupation matrix ns (before diag.): 0.068 -0.001 -0.001 0.000 -0.002 -0.001 0.140 0.001 -0.021 0.051 -0.001 0.001 0.145 0.049 0.026 0.000 -0.021 0.049 0.106 0.002 -0.002 0.051 0.026 0.002 0.112 ------------------------ ATOM 44 ------------------------ Tr[ns( 44)] (up, down, total) = 4.38546 0.61652 5.00198 Atomic magnetic moment for atom 44 = 3.76893 SPIN 1 eigenvalues: 0.681 0.747 0.983 0.985 0.988 eigenvectors (columns): -0.026 -0.027 -0.743 0.667 -0.044 0.794 -0.094 -0.159 -0.187 -0.548 0.056 0.826 0.316 0.370 -0.279 -0.291 0.463 -0.551 -0.616 -0.131 0.530 0.306 -0.134 -0.065 0.776 occupation matrix ns (before diag.): 0.984 0.005 0.006 -0.000 0.006 0.005 0.793 0.005 0.081 -0.122 0.006 0.005 0.822 -0.086 -0.070 -0.000 0.081 -0.086 0.908 0.013 0.006 -0.122 -0.070 0.013 0.879 SPIN 2 eigenvalues: 0.069 0.074 0.076 0.191 0.207 eigenvectors (columns): -0.320 0.612 -0.723 -0.025 -0.010 -0.539 -0.263 0.005 0.023 0.800 0.141 -0.373 -0.406 0.821 -0.049 -0.560 0.329 0.513 0.483 -0.287 0.523 0.556 0.222 0.304 0.525 occupation matrix ns (before diag.): 0.075 -0.002 -0.001 -0.003 -0.001 -0.002 0.157 -0.003 -0.031 0.058 -0.001 -0.003 0.153 0.048 0.025 -0.003 -0.031 0.048 0.111 -0.001 -0.001 0.058 0.025 -0.001 0.120 ------------------------ ATOM 61 ------------------------ Tr[ns( 61)] (up, down, total) = 4.38679 0.60856 4.99535 Atomic magnetic moment for atom 61 = 3.77823 SPIN 1 eigenvalues: 0.671 0.763 0.982 0.983 0.987 eigenvectors (columns): -0.013 0.039 -0.296 -0.877 0.376 -0.664 0.492 -0.470 0.060 -0.305 0.450 0.657 -0.219 0.300 0.477 -0.013 0.566 0.723 -0.319 -0.235 -0.597 -0.065 0.348 0.186 0.695 occupation matrix ns (before diag.): 0.983 -0.007 -0.003 -0.005 -0.001 -0.007 0.793 0.022 -0.063 -0.117 -0.003 0.022 0.826 -0.080 0.094 -0.005 -0.063 -0.080 0.912 0.005 -0.001 -0.117 0.094 0.005 0.873 SPIN 2 eigenvalues: 0.067 0.071 0.076 0.187 0.208 eigenvectors (columns): 0.300 0.590 0.749 -0.016 0.016 0.511 -0.262 -0.021 -0.348 0.741 -0.219 -0.393 0.389 -0.736 -0.324 -0.125 0.651 -0.476 -0.576 0.033 -0.765 0.062 0.247 0.066 0.588 occupation matrix ns (before diag.): 0.073 0.002 0.002 -0.000 0.003 0.002 0.159 -0.003 0.027 0.058 0.002 -0.003 0.149 0.047 -0.032 -0.000 0.027 0.047 0.111 -0.003 0.003 0.058 -0.032 -0.003 0.117 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 4.48978 0.54626 5.03604 Atomic magnetic moment for atom 62 = 3.94352 SPIN 1 eigenvalues: 0.735 0.789 0.985 0.988 0.992 eigenvectors (columns): -0.013 0.034 0.171 -0.035 0.984 -0.329 0.734 -0.374 -0.461 0.019 -0.712 -0.326 0.470 -0.396 -0.094 -0.612 0.081 -0.226 0.751 0.055 0.101 0.589 0.747 0.254 -0.140 occupation matrix ns (before diag.): 0.992 -0.006 -0.001 -0.002 -0.005 -0.006 0.853 -0.011 -0.063 -0.077 -0.001 -0.011 0.838 -0.105 0.056 -0.002 -0.063 -0.105 0.892 0.007 -0.005 -0.077 0.056 0.007 0.915 SPIN 2 eigenvalues: 0.062 0.066 0.068 0.168 0.182 eigenvectors (columns): 0.612 0.730 -0.304 -0.023 0.018 0.092 -0.311 -0.487 -0.762 0.277 0.463 -0.284 0.274 0.268 0.747 -0.626 0.494 -0.034 -0.036 0.602 0.107 0.215 0.771 -0.588 -0.057 occupation matrix ns (before diag.): 0.065 0.002 -0.000 0.003 0.000 0.002 0.135 0.003 0.023 0.043 -0.000 0.003 0.137 0.052 -0.021 0.003 0.023 0.052 0.106 -0.002 0.000 0.043 -0.021 -0.002 0.103 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 4.42767 0.58469 5.01236 Atomic magnetic moment for atom 63 = 3.84298 SPIN 1 eigenvalues: 0.690 0.781 0.983 0.985 0.988 eigenvectors (columns): -0.060 -0.037 -0.867 -0.493 -0.001 -0.651 -0.509 0.217 -0.264 -0.448 -0.497 0.614 -0.241 0.440 -0.352 -0.549 0.211 0.153 -0.220 0.763 -0.156 -0.564 -0.346 0.667 0.306 occupation matrix ns (before diag.): 0.982 -0.015 -0.005 -0.008 -0.008 -0.015 0.808 -0.031 -0.084 -0.089 -0.005 -0.031 0.836 -0.107 0.047 -0.008 -0.084 -0.107 0.889 -0.000 -0.008 -0.089 0.047 -0.000 0.913 SPIN 2 eigenvalues: 0.067 0.069 0.073 0.178 0.199 eigenvectors (columns): -0.044 0.832 0.551 0.021 0.046 -0.333 -0.295 0.348 0.590 0.578 -0.476 0.179 -0.334 -0.547 0.576 0.789 -0.076 0.141 -0.216 0.552 0.195 0.429 -0.666 0.554 0.167 occupation matrix ns (before diag.): 0.070 0.006 0.001 0.003 0.001 0.006 0.150 0.007 0.028 0.047 0.001 0.007 0.144 0.055 -0.019 0.003 0.028 0.055 0.112 -0.002 0.001 0.047 -0.019 -0.002 0.107 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 4.37778 0.61708 4.99486 Atomic magnetic moment for atom 64 = 3.76071 SPIN 1 eigenvalues: 0.679 0.747 0.983 0.983 0.987 eigenvectors (columns): 0.024 0.091 0.428 0.855 -0.278 0.365 0.748 0.399 -0.179 0.340 -0.678 0.387 0.203 -0.292 -0.514 -0.289 0.482 -0.687 0.384 0.255 0.568 0.222 -0.381 -0.074 -0.691 occupation matrix ns (before diag.): 0.981 -0.019 -0.003 -0.008 -0.008 -0.019 0.811 0.006 -0.053 -0.103 -0.003 0.006 0.809 -0.104 0.098 -0.008 -0.053 -0.104 0.903 0.024 -0.008 -0.103 0.098 0.024 0.875 SPIN 2 eigenvalues: 0.069 0.074 0.075 0.192 0.207 eigenvectors (columns): -0.502 -0.077 0.859 0.060 0.030 -0.425 -0.178 -0.328 0.680 0.466 0.256 -0.549 0.089 0.487 -0.623 0.062 0.813 0.085 0.493 -0.293 0.706 -0.034 0.373 0.232 0.555 occupation matrix ns (before diag.): 0.074 0.005 0.002 0.003 0.006 0.005 0.157 0.001 0.022 0.054 0.002 0.001 0.153 0.053 -0.033 0.003 0.022 0.053 0.114 -0.008 0.006 0.054 -0.033 -0.008 0.119 ------------------------ ATOM 81 ------------------------ Tr[ns( 81)] (up, down, total) = 4.40910 0.59782 5.00692 Atomic magnetic moment for atom 81 = 3.81128 SPIN 1 eigenvalues: 0.694 0.758 0.983 0.985 0.988 eigenvectors (columns): -0.028 -0.066 -0.855 -0.514 0.013 0.720 0.376 -0.213 0.278 0.467 -0.402 0.700 -0.289 0.404 -0.318 -0.509 0.250 0.143 -0.222 0.780 0.248 0.549 0.347 -0.667 -0.268 occupation matrix ns (before diag.): 0.983 0.011 0.007 -0.000 0.011 0.011 0.803 0.024 0.086 -0.099 0.007 0.024 0.827 -0.100 -0.058 -0.000 0.086 -0.100 0.897 0.005 0.011 -0.099 -0.058 0.005 0.899 SPIN 2 eigenvalues: 0.068 0.071 0.073 0.186 0.199 eigenvectors (columns): 0.015 -0.815 -0.578 0.042 0.014 0.330 -0.300 0.377 -0.554 -0.593 -0.466 -0.225 0.278 -0.576 0.569 0.811 0.078 -0.090 -0.197 0.539 -0.130 0.435 -0.662 -0.567 -0.185 occupation matrix ns (before diag.): 0.072 -0.004 -0.002 0.000 -0.002 -0.004 0.151 -0.006 -0.029 0.050 -0.002 -0.006 0.150 0.053 0.024 0.000 -0.029 0.053 0.111 0.001 -0.002 0.050 0.024 0.001 0.113 ------------------------ ATOM 82 ------------------------ Tr[ns( 82)] (up, down, total) = 4.37941 0.61580 4.99521 Atomic magnetic moment for atom 82 = 3.76360 SPIN 1 eigenvalues: 0.697 0.730 0.982 0.983 0.987 eigenvectors (columns): -0.056 -0.003 0.649 0.665 0.367 0.698 -0.406 -0.398 0.247 0.359 0.346 0.733 0.091 -0.322 0.480 -0.074 0.534 -0.507 0.626 -0.245 0.620 0.112 0.394 0.037 -0.668 occupation matrix ns (before diag.): 0.982 0.011 0.007 -0.001 0.009 0.011 0.802 0.007 0.069 -0.113 0.007 0.007 0.814 -0.092 -0.083 -0.001 0.069 -0.092 0.909 -0.001 0.009 -0.113 -0.083 -0.001 0.871 SPIN 2 eigenvalues: 0.070 0.072 0.075 0.195 0.204 eigenvectors (columns): -0.010 0.753 0.657 -0.018 -0.041 -0.591 0.001 0.032 -0.232 0.772 -0.043 -0.366 0.452 0.790 0.186 -0.384 0.485 -0.554 0.546 -0.107 0.708 0.252 -0.237 0.151 0.596 occupation matrix ns (before diag.): 0.074 -0.004 -0.002 -0.002 -0.004 -0.004 0.157 -0.003 -0.027 0.057 -0.002 -0.003 0.154 0.049 0.029 -0.002 -0.027 0.049 0.111 0.003 -0.004 0.057 0.029 0.003 0.121 ------------------------ ATOM 83 ------------------------ Tr[ns( 83)] (up, down, total) = 4.38746 0.60931 4.99677 Atomic magnetic moment for atom 83 = 3.77815 SPIN 1 eigenvalues: 0.702 0.734 0.983 0.983 0.987 eigenvectors (columns): 0.042 0.020 0.632 0.688 -0.354 -0.250 -0.767 -0.412 0.235 -0.353 -0.755 0.300 0.122 -0.319 -0.473 -0.308 0.457 -0.521 0.607 0.238 -0.521 -0.336 0.380 0.045 0.685 occupation matrix ns (before diag.): 0.983 0.007 0.008 0.001 0.007 0.007 0.819 0.005 0.065 -0.102 0.008 0.005 0.801 -0.100 -0.087 0.001 0.065 -0.100 0.904 -0.006 0.007 -0.102 -0.087 -0.006 0.880 SPIN 2 eigenvalues: 0.070 0.071 0.073 0.194 0.200 eigenvectors (columns): -0.313 0.383 -0.868 -0.004 -0.038 0.545 0.178 -0.142 0.651 0.478 0.145 -0.485 -0.291 -0.514 0.629 0.205 0.761 0.254 -0.504 0.245 -0.737 0.085 0.277 0.242 0.561 occupation matrix ns (before diag.): 0.073 -0.002 -0.002 -0.001 -0.004 -0.002 0.152 -0.002 -0.025 0.054 -0.002 -0.002 0.155 0.051 0.030 -0.001 -0.025 0.051 0.110 0.003 -0.004 0.054 0.030 0.003 0.119 ------------------------ ATOM 84 ------------------------ Tr[ns( 84)] (up, down, total) = 4.47855 0.55491 5.03346 Atomic magnetic moment for atom 84 = 3.92364 SPIN 1 eigenvalues: 0.747 0.765 0.985 0.988 0.992 eigenvectors (columns): 0.033 0.051 0.160 0.034 0.985 -0.734 -0.321 0.383 -0.460 -0.005 0.340 -0.709 0.494 0.363 -0.068 0.486 -0.344 -0.263 -0.756 0.071 -0.328 -0.523 -0.717 0.289 0.145 occupation matrix ns (before diag.): 0.991 0.009 0.005 0.000 0.009 0.009 0.835 0.009 0.062 -0.095 0.005 0.009 0.847 -0.094 -0.055 0.000 0.062 -0.094 0.905 -0.002 0.009 -0.095 -0.055 -0.002 0.900 SPIN 2 eigenvalues: 0.065 0.066 0.068 0.176 0.180 eigenvectors (columns): 0.603 0.774 -0.189 0.042 0.011 -0.131 0.269 0.515 -0.636 -0.491 0.452 -0.265 0.288 -0.472 0.648 -0.644 0.488 -0.058 -0.146 0.568 -0.018 -0.143 -0.783 -0.591 -0.128 occupation matrix ns (before diag.): 0.066 -0.004 -0.002 0.000 -0.003 -0.004 0.139 -0.003 -0.022 0.048 -0.002 -0.003 0.138 0.050 0.021 0.000 -0.022 0.050 0.105 0.001 -0.003 0.048 0.021 0.001 0.108 ------------------------ ATOM 101 ------------------------ Tr[ns(101)] (up, down, total) = 4.38381 0.61834 5.00214 Atomic magnetic moment for atom 101 = 3.76547 SPIN 1 eigenvalues: 0.682 0.745 0.984 0.985 0.988 eigenvectors (columns): 0.027 0.047 -0.829 0.556 0.002 0.634 0.522 0.164 0.171 -0.520 -0.489 0.637 0.307 0.427 0.281 -0.052 0.566 -0.430 -0.687 0.141 0.597 0.015 0.077 0.082 0.794 occupation matrix ns (before diag.): 0.983 -0.011 -0.003 -0.007 -0.005 -0.011 0.799 0.014 -0.061 -0.118 -0.003 0.014 0.815 -0.094 0.087 -0.007 -0.061 -0.094 0.907 0.008 -0.005 -0.118 0.087 0.008 0.879 SPIN 2 eigenvalues: 0.070 0.074 0.076 0.192 0.206 eigenvectors (columns): 0.315 0.679 0.663 -0.021 0.024 0.528 -0.233 -0.050 -0.386 0.718 -0.158 -0.364 0.439 -0.722 -0.359 -0.180 0.591 -0.537 -0.574 -0.021 -0.752 0.056 0.279 0.010 0.595 occupation matrix ns (before diag.): 0.074 0.003 0.002 0.001 0.003 0.003 0.159 -0.001 0.025 0.058 0.002 -0.001 0.153 0.049 -0.029 0.001 0.025 0.049 0.113 -0.003 0.003 0.058 -0.029 -0.003 0.119 ------------------------ ATOM 102 ------------------------ Tr[ns(102)] (up, down, total) = 4.46019 0.56945 5.02964 Atomic magnetic moment for atom 102 = 3.89073 SPIN 1 eigenvalues: 0.741 0.753 0.986 0.988 0.992 eigenvectors (columns): 0.012 0.051 0.152 -0.007 0.987 0.594 0.536 -0.256 -0.542 0.001 -0.517 0.594 -0.546 0.279 0.061 -0.107 0.591 0.779 0.100 -0.149 0.607 0.084 -0.080 0.786 0.006 occupation matrix ns (before diag.): 0.991 -0.008 -0.005 -0.008 -0.003 -0.008 0.833 0.000 -0.059 -0.100 -0.005 0.000 0.838 -0.095 0.066 -0.008 -0.059 -0.095 0.901 0.005 -0.003 -0.100 0.066 0.005 0.896 SPIN 2 eigenvalues: 0.066 0.068 0.070 0.181 0.184 eigenvectors (columns): -0.552 0.830 -0.071 0.005 -0.032 0.488 0.286 -0.162 -0.374 -0.717 0.106 0.101 0.586 0.698 -0.384 -0.399 -0.338 -0.614 0.371 -0.461 -0.535 -0.324 0.499 -0.485 -0.353 occupation matrix ns (before diag.): 0.068 0.003 0.002 0.002 0.000 0.003 0.143 0.002 0.023 0.050 0.002 0.002 0.141 0.049 -0.022 0.002 0.023 0.049 0.109 -0.002 0.000 0.050 -0.022 -0.002 0.109 ------------------------ ATOM 103 ------------------------ Tr[ns(103)] (up, down, total) = 4.41697 0.59218 5.00915 Atomic magnetic moment for atom 103 = 3.82479 SPIN 1 eigenvalues: 0.689 0.771 0.983 0.985 0.988 eigenvectors (columns): 0.045 0.022 -0.016 0.650 0.758 0.547 0.614 -0.530 0.122 -0.166 0.591 -0.508 0.242 0.432 -0.385 0.591 -0.088 0.217 -0.600 0.486 0.025 0.597 0.783 0.129 -0.113 occupation matrix ns (before diag.): 0.986 -0.011 -0.006 -0.006 -0.003 -0.011 0.815 -0.029 -0.084 -0.082 -0.006 -0.029 0.827 -0.114 0.060 -0.006 -0.084 -0.114 0.881 0.006 -0.003 -0.082 0.060 0.006 0.907 SPIN 2 eigenvalues: 0.068 0.069 0.073 0.182 0.200 eigenvectors (columns): -0.497 -0.483 -0.720 -0.020 -0.038 -0.073 0.505 -0.245 -0.678 -0.470 -0.515 0.069 0.332 0.440 -0.653 0.675 -0.395 -0.173 0.105 -0.590 -0.166 -0.593 0.531 -0.579 -0.052 occupation matrix ns (before diag.): 0.071 0.004 0.001 0.004 0.000 0.004 0.150 0.006 0.029 0.047 0.001 0.006 0.147 0.056 -0.024 0.004 0.029 0.056 0.116 -0.003 0.000 0.047 -0.024 -0.003 0.108 ------------------------ ATOM 104 ------------------------ Tr[ns(104)] (up, down, total) = 4.35892 0.63231 4.99122 Atomic magnetic moment for atom 104 = 3.72661 SPIN 1 eigenvalues: 0.684 0.723 0.983 0.983 0.987 eigenvectors (columns): -0.005 0.060 -0.896 0.128 0.421 -0.011 0.837 -0.115 -0.490 -0.215 -0.781 0.016 -0.188 0.312 -0.507 -0.485 0.315 0.378 0.148 0.708 0.393 0.444 0.077 0.790 -0.135 occupation matrix ns (before diag.): 0.983 -0.014 -0.002 -0.004 -0.007 -0.014 0.801 -0.006 -0.071 -0.095 -0.002 -0.006 0.801 -0.116 0.090 -0.004 -0.071 -0.116 0.889 0.020 -0.007 -0.095 0.090 0.020 0.885 SPIN 2 eigenvalues: 0.072 0.074 0.077 0.200 0.209 eigenvectors (columns): -0.184 0.539 0.820 0.051 0.004 -0.322 0.318 -0.332 0.807 0.184 0.504 0.327 -0.111 0.202 -0.766 -0.338 -0.658 0.335 0.366 -0.455 0.703 -0.263 0.303 0.414 0.416 occupation matrix ns (before diag.): 0.076 0.004 0.001 0.003 0.004 0.004 0.161 0.002 0.025 0.052 0.001 0.002 0.158 0.057 -0.033 0.003 0.025 0.057 0.119 -0.006 0.004 0.052 -0.033 -0.006 0.118 Number of occupied Hubbard levels = 120.2505 ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 51403 PWs) bands (ev): -70.1369 -70.1105 -70.0923 -70.0878 -70.0843 -70.0792 -70.0686 -70.0672 -70.0596 -70.0443 -70.0294 -70.0279 -70.0170 -70.0138 -70.0109 -70.0096 -69.9650 -69.9584 -69.9317 -69.9299 -69.9107 -69.8816 -69.8490 -69.8335 -38.8409 -38.8247 -38.8214 -38.8188 -38.8086 -38.8086 -38.7993 -38.7935 -38.7896 -38.7882 -38.7876 -38.7844 -38.7838 -38.7830 -38.7766 -38.7756 -38.7729 -38.7680 -38.7640 -38.7611 -38.7609 -38.7582 -38.7576 -38.7539 -38.7519 -38.7492 -38.7464 -38.7453 -38.7400 -38.7364 -38.7333 -38.7321 -38.7284 -38.7260 -38.7259 -38.7242 -38.7154 -38.7150 -38.7087 -38.7082 -38.7063 -38.7059 -38.7016 -38.7000 -38.6988 -38.6926 -38.6891 -38.6886 -38.6822 -38.6762 -38.6612 -38.6520 -38.6444 -38.6395 -38.6362 -38.6360 -38.6297 -38.6292 -38.6209 -38.6174 -38.6061 -38.6038 -38.5956 -38.5916 -38.5788 -38.5707 -38.5607 -38.5478 -38.5420 -38.5383 -38.5305 -38.5227 -21.5327 -21.5146 -21.4859 -21.4841 -21.4693 -21.4683 -21.4409 -19.4398 -19.4223 -19.4130 -19.3998 -19.3957 -19.3873 -19.3868 -19.3792 -19.3710 -19.3643 -19.3626 -19.3587 -19.3552 -19.3461 -19.3428 -19.3355 -19.3155 -6.9907 -6.9707 -6.9537 -6.7665 -6.7268 -6.6969 -6.6541 -6.6432 -6.6034 -6.5448 -6.5360 -6.4861 -6.4505 -6.4438 -6.4168 -6.3939 -6.3606 -6.3528 -6.2384 -6.1920 -6.1580 -6.1221 -6.1044 -6.1025 -6.0893 -6.0488 -6.0423 -6.0197 -6.0045 -5.9870 -5.9775 -5.9440 -5.9276 -5.9217 -5.9160 -5.8432 -5.7918 -5.7876 -5.7497 -5.7174 -5.7008 -5.6925 -5.6722 -5.6570 -5.6474 -5.6335 -5.6203 -5.5914 -5.5821 -5.5701 -5.5585 -5.5417 -5.5298 -5.5180 -5.5133 -5.5066 -5.4894 -5.4890 -5.4681 -5.4659 -5.4434 -5.4370 -5.4297 -5.4253 -5.4142 -5.3804 -5.3616 -5.3437 -5.3319 -5.3199 -5.2972 -5.2094 -3.7118 -3.5385 -3.5293 -3.5225 -3.5046 -3.4903 -3.4611 -3.4569 -3.4321 -3.4109 -3.3921 -3.3861 -3.3697 -3.3688 -3.3404 -3.3228 -3.3114 -3.2988 -3.2712 -3.2656 -3.2390 -3.2003 -3.0809 -3.0719 -3.0642 -3.0312 -3.0102 -2.9666 -2.9576 -2.9454 -2.9397 -2.9204 -2.9032 -2.8660 -2.8479 -2.8350 -2.8291 -2.8197 -2.8114 -2.7886 -2.7767 -2.7656 -2.7470 -2.7279 -2.7233 -2.7010 -2.6787 -2.6670 -2.6359 -2.6074 -2.5853 -2.5561 -2.5446 -2.5275 -2.5239 -2.4941 -2.4814 -2.4698 -2.4655 -2.4508 -2.4292 -2.4042 -2.3968 -2.3883 -2.3719 -2.3691 -2.3307 -2.3127 -2.2809 -2.2326 -2.1943 -2.1547 5.2852 5.2890 5.2919 5.3510 5.3953 5.4212 5.4561 5.4896 5.5002 5.5032 5.5940 5.6116 5.6322 5.6341 5.6561 5.6659 5.6745 5.6753 5.6838 5.6861 5.6939 5.7349 5.7389 5.7670 5.7860 5.8067 5.8080 5.8226 5.8476 5.9552 5.9667 5.9724 5.9774 5.9812 6.0000 6.0097 6.0121 6.0148 6.0166 6.0229 6.0247 6.0272 6.0316 6.0380 6.0403 6.0548 6.0713 6.0876 6.0995 6.1019 6.1198 6.1244 6.1274 6.1327 6.1605 6.1705 6.1832 6.1885 6.1956 6.2086 6.2173 6.2375 6.2566 6.2871 6.2969 6.3106 6.3247 6.3334 6.3419 6.3491 6.3591 6.3626 6.3715 6.3863 6.3923 6.4023 6.4058 6.4174 6.4336 6.4525 6.4595 6.4624 6.4679 6.4777 6.4825 6.5101 6.5387 6.5585 6.5652 6.5780 6.5840 6.5861 6.6048 6.6150 6.6294 6.6364 6.6582 6.6756 6.7190 6.7426 6.7680 6.7737 6.8738 6.8801 6.8942 6.9244 6.9369 6.9457 6.9705 6.9914 7.0068 7.0237 7.0592 7.0653 7.0981 7.1484 7.1601 7.1685 7.2020 7.2191 7.2607 7.2768 7.3095 7.3295 7.3443 7.3488 7.3639 7.3873 7.4086 7.4195 7.4539 7.4556 7.4792 7.4965 7.5065 7.5373 7.6202 7.6388 7.6490 7.6641 7.7787 8.2175 8.3301 8.3927 8.4538 8.5405 8.5597 8.5744 8.5809 8.6023 8.7143 8.7157 8.7678 8.7905 8.8122 8.8676 9.1001 9.1171 9.1390 9.1637 9.1791 9.1871 9.1947 9.2168 9.2281 9.2364 9.2453 9.2673 9.2791 9.2991 9.3074 9.3208 9.3287 9.3359 9.3506 9.3722 9.3946 9.3981 9.4182 9.4255 9.4411 9.4673 9.4734 9.4876 9.5118 9.5338 9.5416 9.5573 9.5666 9.5815 9.5901 9.6027 9.6174 9.6242 9.6385 9.6421 9.6522 9.6539 9.6679 9.6823 9.6848 9.6947 9.6995 9.7235 9.7300 9.7422 9.7521 9.7580 9.7760 9.7870 9.7881 9.8059 9.8196 9.8225 9.8432 9.8540 9.8785 9.8860 9.8913 9.8947 9.9029 9.9210 9.9352 9.9386 9.9470 9.9571 9.9634 9.9727 9.9781 9.9832 9.9914 10.0025 10.0259 10.0401 10.0460 10.0629 10.0820 10.0980 10.1131 10.1156 10.1243 10.1430 10.1460 10.1545 10.1662 10.1696 10.1742 10.1851 10.1922 10.1985 10.2137 10.2174 10.2203 10.2321 10.2331 10.2433 10.2443 10.2561 10.2641 10.2724 10.2815 10.3086 10.3283 10.3504 10.3589 10.3671 10.3731 10.3932 10.3975 10.4098 10.4190 10.4243 10.4343 10.4466 10.4517 10.4576 10.4726 10.4799 10.4947 10.5149 10.5219 10.5482 10.5568 10.5628 10.5667 10.5810 10.6009 10.6099 10.6363 10.6695 10.7063 10.8283 10.8419 11.3006 11.3589 11.4059 11.5685 11.6220 11.6515 11.6778 11.6854 11.7097 11.7471 11.8250 11.8441 11.8744 12.1226 12.1778 12.1915 12.2352 12.2700 12.3173 12.5317 12.5705 12.6176 12.7129 12.7579 12.8195 12.8940 12.9221 12.9764 13.3656 13.3766 13.3907 13.3985 13.4228 13.4475 13.4782 13.4839 13.5368 13.5559 14.2792 14.2966 14.3257 14.3497 14.3757 15.2672 15.3593 15.3884 15.3901 15.4005 15.4062 15.4066 15.4157 15.4211 15.4294 15.4340 15.4389 15.4418 15.4450 15.4459 15.4490 15.4526 15.4570 15.4617 15.4699 15.4752 15.4782 15.4861 15.4920 15.4952 15.5028 15.5050 15.5087 15.5152 15.5190 k =-0.0002-0.5841-0.0005 ( 51370 PWs) bands (ev): -70.1370 -70.1105 -70.0923 -70.0879 -70.0844 -70.0792 -70.0686 -70.0672 -70.0596 -70.0443 -70.0295 -70.0279 -70.0170 -70.0139 -70.0109 -70.0096 -69.9650 -69.9584 -69.9317 -69.9300 -69.9107 -69.8816 -69.8490 -69.8335 -38.8409 -38.8247 -38.8214 -38.8188 -38.8086 -38.8086 -38.7993 -38.7935 -38.7896 -38.7882 -38.7876 -38.7844 -38.7838 -38.7830 -38.7766 -38.7756 -38.7729 -38.7680 -38.7640 -38.7611 -38.7609 -38.7582 -38.7576 -38.7539 -38.7519 -38.7492 -38.7463 -38.7453 -38.7400 -38.7364 -38.7333 -38.7321 -38.7284 -38.7260 -38.7259 -38.7242 -38.7154 -38.7150 -38.7087 -38.7082 -38.7063 -38.7059 -38.7016 -38.7000 -38.6988 -38.6926 -38.6891 -38.6886 -38.6822 -38.6762 -38.6612 -38.6520 -38.6444 -38.6395 -38.6362 -38.6360 -38.6297 -38.6292 -38.6209 -38.6174 -38.6061 -38.6038 -38.5956 -38.5916 -38.5788 -38.5707 -38.5607 -38.5478 -38.5420 -38.5383 -38.5305 -38.5227 -21.5328 -21.5147 -21.4860 -21.4842 -21.4693 -21.4684 -21.4410 -19.4326 -19.4244 -19.4143 -19.4044 -19.3951 -19.3914 -19.3883 -19.3817 -19.3803 -19.3617 -19.3587 -19.3526 -19.3507 -19.3441 -19.3409 -19.3307 -19.3253 -6.8647 -6.8439 -6.7840 -6.7595 -6.7498 -6.7243 -6.7202 -6.6591 -6.6323 -6.6153 -6.5696 -6.5551 -6.5324 -6.4963 -6.4919 -6.4792 -6.4414 -6.3863 -6.3216 -6.2778 -6.1836 -6.1345 -6.1117 -6.0554 -6.0375 -6.0238 -6.0002 -5.9730 -5.9426 -5.9254 -5.9181 -5.9048 -5.8927 -5.8875 -5.8549 -5.8494 -5.8040 -5.7645 -5.7531 -5.7266 -5.7127 -5.7045 -5.6840 -5.6728 -5.6558 -5.6482 -5.6305 -5.6135 -5.5889 -5.5820 -5.5638 -5.5477 -5.5298 -5.5104 -5.4991 -5.4911 -5.4739 -5.4663 -5.4631 -5.4521 -5.4460 -5.4315 -5.4221 -5.4194 -5.3992 -5.3831 -5.3679 -5.3401 -5.3306 -5.3230 -5.3047 -5.2092 -3.6770 -3.5912 -3.5351 -3.5276 -3.5097 -3.4773 -3.4544 -3.4519 -3.4194 -3.3954 -3.3838 -3.3765 -3.3623 -3.3447 -3.3367 -3.3247 -3.2981 -3.2923 -3.2634 -3.2443 -3.2148 -3.1929 -3.1544 -3.1038 -3.0460 -3.0041 -2.9875 -2.9684 -2.9443 -2.9227 -2.9059 -2.8942 -2.8833 -2.8618 -2.8466 -2.8391 -2.8152 -2.8062 -2.7970 -2.7666 -2.7491 -2.7270 -2.7151 -2.7113 -2.6673 -2.6450 -2.6280 -2.6228 -2.6211 -2.6026 -2.5954 -2.5894 -2.5620 -2.5450 -2.5413 -2.5380 -2.5192 -2.5144 -2.4958 -2.4886 -2.4753 -2.4264 -2.4224 -2.4003 -2.3766 -2.3724 -2.3630 -2.3407 -2.3111 -2.2890 -2.2740 -2.2232 5.4728 5.4940 5.5142 5.5144 5.5221 5.5295 5.5347 5.5398 5.5454 5.5503 5.5606 5.5620 5.5761 5.5949 5.5966 5.6002 5.6209 5.6311 5.6428 5.6601 5.6798 5.6868 5.6984 5.7320 5.7608 5.7659 5.7839 5.7920 5.8078 5.8159 5.8254 5.8268 5.8425 5.9044 5.9613 5.9776 6.0016 6.0143 6.0231 6.0317 6.0378 6.0555 6.0588 6.0784 6.0892 6.1063 6.1150 6.1238 6.1335 6.1457 6.1555 6.1602 6.1745 6.1776 6.1842 6.1998 6.2069 6.2152 6.2283 6.2377 6.2432 6.2637 6.2798 6.2891 6.2980 6.3176 6.3236 6.3363 6.3471 6.3619 6.3754 6.3990 6.4064 6.4147 6.4272 6.4345 6.4477 6.4635 6.4670 6.4835 6.4912 6.4964 6.5065 6.5193 6.5265 6.5452 6.5547 6.5568 6.5709 6.5792 6.5998 6.6190 6.6266 6.6350 6.6473 6.6555 6.6742 6.6836 6.6905 6.7041 6.7174 6.7271 6.7392 6.7408 6.7446 6.7628 6.7688 6.7943 6.8096 6.8493 6.8749 6.9143 6.9246 6.9775 6.9847 6.9910 7.0348 7.0525 7.0765 7.0896 7.1071 7.1181 7.2357 7.3201 7.4037 7.4389 7.4506 7.4569 7.5298 7.5779 7.5987 7.6470 7.6678 7.6733 7.7280 7.7478 7.8745 7.9184 7.9502 8.0061 8.0309 8.0756 8.0890 8.1503 8.4736 8.5470 8.6259 8.6933 8.6959 8.7243 8.7496 8.7711 8.7964 8.8157 8.8549 8.8735 8.8837 8.9303 8.9444 8.9806 9.0187 9.0724 9.1077 9.1260 9.1355 9.1443 9.1552 9.1583 9.1833 9.2118 9.2357 9.2446 9.2694 9.2777 9.2992 9.3123 9.3363 9.3733 9.3894 9.4015 9.4054 9.4517 9.4620 9.4776 9.4918 9.5014 9.5113 9.5282 9.5474 9.5543 9.5665 9.5750 9.5899 9.5919 9.6173 9.6243 9.6418 9.6746 9.6894 9.7110 9.7252 9.7326 9.7427 9.7522 9.7584 9.7609 9.7693 9.7852 9.7911 9.7970 9.8075 9.8123 9.8300 9.8500 9.8560 9.8645 9.8737 9.8880 9.8943 9.9027 9.9063 9.9252 9.9407 9.9455 9.9528 9.9725 9.9752 9.9827 10.0028 10.0178 10.0278 10.0296 10.0397 10.0551 10.0623 10.0691 10.0764 10.0798 10.0916 10.0947 10.1037 10.1073 10.1251 10.1409 10.1504 10.1590 10.1597 10.1781 10.1824 10.2012 10.2072 10.2090 10.2189 10.2576 10.2673 10.2719 10.2782 10.2945 10.3143 10.3228 10.3245 10.3345 10.3454 10.3628 10.3793 10.3854 10.3945 10.4091 10.4115 10.4350 10.4372 10.4424 10.4606 10.4641 10.4771 10.4839 10.4916 10.5102 10.5152 10.5221 10.5441 10.5673 10.5779 10.5892 10.6080 10.6314 10.6552 10.6928 10.9287 10.9580 11.0317 11.0446 11.1516 11.1707 11.1759 11.2218 11.2439 11.2759 11.3389 11.3960 11.4702 11.5119 11.5297 11.5440 11.5795 11.7105 12.1526 12.2522 12.3288 12.3528 12.5480 12.5529 12.6064 12.6366 12.6681 12.7266 12.7332 12.7876 12.8873 12.9054 12.9444 12.9509 13.5308 13.5529 13.5719 13.5828 13.6129 13.6681 13.7534 13.7833 13.8093 13.8587 14.0631 14.0819 14.1124 14.1320 15.3311 15.3750 15.3998 15.4006 15.4073 15.4124 15.4158 15.4201 15.4225 15.4237 15.4280 15.4354 15.4384 15.4452 15.4459 15.4519 15.4524 15.4573 15.4618 15.4685 15.4727 15.4779 15.4801 15.4890 15.4914 15.4962 15.4987 15.5065 15.5149 15.5178 k = 0.5045-0.2919-0.0005 ( 51370 PWs) bands (ev): -70.1370 -70.1105 -70.0923 -70.0879 -70.0844 -70.0792 -70.0686 -70.0672 -70.0596 -70.0443 -70.0295 -70.0279 -70.0170 -70.0139 -70.0109 -70.0096 -69.9650 -69.9584 -69.9317 -69.9300 -69.9107 -69.8816 -69.8490 -69.8335 -38.8409 -38.8247 -38.8214 -38.8188 -38.8086 -38.8086 -38.7993 -38.7935 -38.7896 -38.7882 -38.7876 -38.7844 -38.7838 -38.7830 -38.7766 -38.7756 -38.7729 -38.7680 -38.7640 -38.7611 -38.7609 -38.7582 -38.7576 -38.7539 -38.7519 -38.7492 -38.7464 -38.7453 -38.7400 -38.7364 -38.7333 -38.7321 -38.7284 -38.7260 -38.7259 -38.7242 -38.7154 -38.7150 -38.7087 -38.7082 -38.7063 -38.7059 -38.7016 -38.7000 -38.6988 -38.6926 -38.6891 -38.6886 -38.6822 -38.6762 -38.6612 -38.6520 -38.6444 -38.6395 -38.6362 -38.6360 -38.6297 -38.6292 -38.6209 -38.6174 -38.6061 -38.6038 -38.5956 -38.5916 -38.5788 -38.5707 -38.5607 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15.4534 15.4553 15.4595 15.4628 15.4703 15.4739 15.4759 15.4787 15.4872 15.4928 15.4976 15.4981 15.5030 15.5132 15.5230 k =-0.5047-0.2923 0.0000 ( 51370 PWs) bands (ev): -70.1370 -70.1105 -70.0923 -70.0879 -70.0843 -70.0792 -70.0686 -70.0672 -70.0596 -70.0443 -70.0295 -70.0279 -70.0170 -70.0139 -70.0109 -70.0097 -69.9650 -69.9584 -69.9317 -69.9300 -69.9107 -69.8816 -69.8490 -69.8335 -38.8409 -38.8247 -38.8214 -38.8188 -38.8086 -38.8086 -38.7993 -38.7935 -38.7896 -38.7882 -38.7876 -38.7844 -38.7838 -38.7830 -38.7766 -38.7756 -38.7729 -38.7680 -38.7640 -38.7611 -38.7609 -38.7582 -38.7576 -38.7539 -38.7519 -38.7492 -38.7463 -38.7453 -38.7400 -38.7364 -38.7333 -38.7321 -38.7284 -38.7260 -38.7259 -38.7242 -38.7154 -38.7150 -38.7087 -38.7082 -38.7063 -38.7059 -38.7016 -38.7000 -38.6988 -38.6926 -38.6891 -38.6886 -38.6822 -38.6762 -38.6612 -38.6520 -38.6444 -38.6395 -38.6362 -38.6360 -38.6297 -38.6292 -38.6209 -38.6174 -38.6061 -38.6038 -38.5956 -38.5916 -38.5788 -38.5707 -38.5607 -38.5478 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10.0005 10.0110 10.0208 10.0283 10.0334 10.0446 10.0513 10.0622 10.0689 10.0791 10.0855 10.0902 10.1036 10.1174 10.1258 10.1343 10.1489 10.1571 10.1655 10.1684 10.1830 10.1890 10.1987 10.2082 10.2183 10.2276 10.2431 10.2598 10.2645 10.2860 10.2881 10.3018 10.3182 10.3292 10.3420 10.3517 10.3611 10.3837 10.3861 10.3925 10.4004 10.4082 10.4152 10.4341 10.4511 10.4616 10.4746 10.4808 10.4926 10.4989 10.5130 10.5148 10.5370 10.5443 10.5721 10.5796 10.5904 10.6141 10.6237 10.6409 10.6849 10.9336 10.9475 11.0352 11.0452 11.1268 11.1337 11.1402 11.2029 11.2560 11.2714 11.3466 11.4053 11.4717 11.5141 11.5390 11.5695 11.5992 11.7459 12.1240 12.2291 12.3457 12.3628 12.5554 12.5603 12.6309 12.6502 12.6551 12.7072 12.7175 12.7638 12.8799 12.8973 12.9263 12.9427 13.5428 13.5565 13.5703 13.5871 13.6143 13.6982 13.7532 13.7748 13.8274 13.8603 14.0519 14.0769 14.0982 14.1354 15.3413 15.3647 15.3950 15.3968 15.4050 15.4119 15.4155 15.4218 15.4241 15.4298 15.4332 15.4337 15.4386 15.4422 15.4446 15.4486 15.4524 15.4581 15.4649 15.4675 15.4700 15.4793 15.4832 15.4842 15.4927 15.5006 15.5018 15.5076 15.5128 15.5179 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 51403 PWs) bands (ev): -65.7692 -65.7334 -65.6990 -65.6844 -65.6774 -65.6633 -65.6573 -65.6524 -65.6474 -65.5963 -65.5918 -65.5913 -65.5846 -65.5776 -65.5625 -65.5464 -65.4812 -65.4809 -65.4284 -65.4108 -65.3876 -65.3253 -65.2730 -65.2704 -34.6189 -34.5971 -34.5868 -34.5763 -34.5721 -34.5638 -34.5581 -34.5566 -34.5306 -34.5253 -34.5240 -34.5215 -34.5158 -34.5069 -34.5061 -34.4899 -34.4877 -34.4834 -34.4791 -34.4634 -34.4627 -34.4563 -34.4502 -34.4470 -34.4463 -34.4343 -34.4247 -34.4240 -34.4218 -34.4175 -34.4148 -34.4117 -34.4084 -34.4072 -34.4044 -34.3881 -34.3858 -34.3754 -34.3724 -34.3670 -34.3655 -34.3554 -34.3550 -34.3510 -34.3325 -34.3149 -34.3105 -34.3051 -34.3036 -34.3033 -34.2967 -34.2834 -34.2670 -34.2510 -34.2496 -34.2331 -34.2251 -34.2137 -34.1970 -34.1934 -34.1825 -34.1782 -34.1694 -34.1516 -34.1465 -34.1334 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10.4789 10.5163 10.5223 10.5501 10.5617 14.5397 14.5659 14.6131 14.6216 14.6655 14.6822 14.6922 14.7064 14.7281 14.7488 14.7821 14.7907 14.8496 14.8829 14.8993 14.9593 14.9794 14.9888 15.0040 15.0148 15.0356 15.0409 15.0488 15.0656 15.0795 15.0897 15.1073 15.1284 15.1384 15.1421 15.1606 15.1687 15.1802 15.1835 15.1982 15.2017 15.2146 15.2239 15.2302 15.2396 15.2504 15.2581 15.2678 15.2704 15.2765 15.2815 15.2892 15.3020 15.3082 15.3157 15.3249 15.3336 15.3347 15.3423 15.3465 15.3562 15.3582 15.3701 15.3771 15.3796 15.3855 15.3911 15.3953 15.4032 15.4066 15.4169 15.4216 15.4243 15.4359 15.4485 15.4505 15.4532 15.4636 15.4664 15.4702 15.4751 15.4801 15.4875 15.4895 15.4936 15.5044 15.5214 15.5216 15.5284 15.5350 15.5388 15.5416 15.5492 15.5531 15.5553 15.5602 15.5670 15.5703 15.5729 15.5762 15.5792 15.5824 15.5869 15.5923 15.5941 15.5982 15.6060 15.6122 15.6178 15.6221 15.6259 15.6300 15.6328 15.6371 15.6380 15.6393 15.6417 15.6467 15.6495 15.6535 15.6568 15.6580 15.6610 15.6655 15.6687 15.6741 15.6772 15.6795 15.6810 15.6832 15.6857 15.6912 15.6948 15.6994 15.7004 15.7043 15.7064 15.7094 15.7122 15.7170 15.7212 15.7228 15.7243 15.7276 15.7323 15.7328 15.7352 15.7394 15.7411 15.7453 15.7461 15.7539 15.7545 15.7578 15.7651 k =-0.5047-0.2923 0.0000 ( 51370 PWs) bands (ev): -65.7692 -65.7334 -65.6990 -65.6844 -65.6774 -65.6633 -65.6572 -65.6524 -65.6473 -65.5962 -65.5917 -65.5913 -65.5846 -65.5776 -65.5625 -65.5464 -65.4812 -65.4809 -65.4284 -65.4108 -65.3876 -65.3253 -65.2730 -65.2704 -34.6189 -34.5971 -34.5868 -34.5763 -34.5721 -34.5638 -34.5581 -34.5566 -34.5306 -34.5253 -34.5240 -34.5215 -34.5157 -34.5069 -34.5061 -34.4899 -34.4877 -34.4834 -34.4791 -34.4634 -34.4627 -34.4563 -34.4502 -34.4470 -34.4463 -34.4343 -34.4247 -34.4240 -34.4218 -34.4175 -34.4148 -34.4117 -34.4084 -34.4072 -34.4044 -34.3881 -34.3858 -34.3754 -34.3724 -34.3670 -34.3655 -34.3554 -34.3550 -34.3510 -34.3325 -34.3149 -34.3104 -34.3051 -34.3036 -34.3033 -34.2967 -34.2834 -34.2670 -34.2510 -34.2496 -34.2331 -34.2251 -34.2137 -34.1970 -34.1934 -34.1825 -34.1782 -34.1694 -34.1516 -34.1465 -34.1334 -34.1226 -34.1138 -34.1056 -34.0855 -34.0274 -34.0217 -21.5272 -21.5090 -21.4801 -21.4780 -21.4636 -21.4624 -21.4347 -19.4211 -19.4085 -19.4022 -19.3937 -19.3786 -19.3757 -19.3729 -19.3702 -19.3631 -19.3512 -19.3467 -19.3365 -19.3339 -19.3294 -19.3259 -19.3149 -19.3122 -6.8714 -6.8411 -6.8058 -6.7732 -6.7676 -6.7310 -6.7246 -6.7043 -6.6661 -6.6481 -6.5996 -6.5719 -6.5633 -6.5453 -6.5256 -6.5143 -6.4397 -6.4193 -6.3520 -6.3385 -6.2015 -6.1586 -6.1365 -6.0906 -6.0621 -6.0396 -6.0353 -6.0187 -5.9994 -5.9942 -5.9628 -5.9566 -5.9077 -5.9017 -5.8691 -5.8479 -5.8285 -5.8114 -5.7933 -5.7791 -5.7606 -5.7497 -5.7266 -5.6898 -5.6727 -5.6408 -5.6349 -5.6273 -5.6109 -5.6020 -5.5544 -5.5487 -5.5437 -5.5162 -5.5026 -5.4907 -5.4818 -5.4595 -5.4488 -5.4455 -5.4296 -5.4210 -5.4074 -5.3972 -5.3932 -5.3705 -5.3539 -5.3372 -5.3184 -5.2934 -5.2814 -5.2064 -3.6547 -3.5601 -3.5366 -3.5086 -3.4971 -3.4649 -3.4573 -3.4353 -3.4137 -3.3991 -3.3749 -3.3649 -3.3552 -3.3483 -3.3192 -3.3104 -3.2962 -3.2767 -3.2454 -3.2393 -3.2288 -3.1734 -3.1053 -3.0362 -3.0225 -3.0116 -2.9994 -2.9554 -2.9180 -2.9150 -2.8987 -2.8707 -2.8572 -2.8405 -2.8365 -2.8061 -2.7972 -2.7890 -2.7751 -2.7414 -2.7341 -2.6909 -2.6866 -2.6766 -2.6546 -2.6376 -2.6268 -2.6202 -2.6090 -2.5918 -2.5790 -2.5775 -2.5676 -2.5485 -2.5319 -2.5198 -2.5162 -2.5011 -2.4725 -2.4529 -2.4399 -2.4353 -2.4248 -2.3961 -2.3823 -2.3730 -2.3517 -2.3309 -2.3090 -2.2983 -2.2822 -2.2200 5.7811 5.8407 6.1590 6.1737 6.1922 6.2066 6.2295 6.2315 6.2682 6.3110 6.3287 6.3817 6.5543 6.5649 6.5898 6.6098 6.6526 6.6753 6.7830 6.7911 6.8890 6.9501 7.0925 7.1110 7.1797 7.2050 7.2425 7.3035 7.3108 7.3232 7.3995 7.4114 7.4162 7.4429 7.4519 7.4628 7.4705 7.4870 7.4974 7.5132 7.5231 7.5264 7.5424 7.5495 7.5578 7.5647 7.5729 7.5858 7.5986 7.6017 7.6120 7.6202 7.6274 7.6361 7.6396 7.6533 7.6541 7.6678 7.6776 7.6846 7.6889 7.6971 7.7082 7.7178 7.7241 7.7297 7.7384 7.7405 7.7534 7.7628 7.7684 7.7762 7.7825 7.7946 7.8046 7.8124 7.8150 7.8344 7.8464 7.8949 7.9097 7.9140 7.9502 7.9557 7.9883 8.0010 8.0102 8.0443 8.0684 8.0893 8.1326 8.1640 8.1925 8.2217 8.2764 8.2854 8.2984 8.3084 8.3461 8.3615 8.3728 8.3871 8.4248 8.4533 8.4701 8.4990 8.5048 8.5460 8.5487 8.5685 8.6059 8.6300 8.6459 8.6594 8.6820 8.6847 8.7168 8.7393 8.8036 8.8645 8.8927 8.9001 8.9056 8.9419 8.9485 8.9626 8.9867 9.0162 9.0530 9.0692 9.0785 9.0904 9.1368 9.1436 9.1615 9.1823 9.1955 9.2129 9.2199 9.2696 9.2802 9.3295 9.3437 9.3609 9.3986 9.4161 9.4295 9.4376 9.4598 9.4745 9.5035 9.5087 9.5705 9.5887 9.6058 9.6195 9.6345 9.6607 9.6767 9.7142 9.7261 9.7402 9.7531 9.7693 9.7760 9.7849 9.8041 9.8148 9.8184 9.8262 9.8367 9.8424 9.8510 9.8610 9.8793 9.8994 9.9010 9.9174 9.9323 9.9390 9.9515 9.9545 9.9581 9.9660 9.9883 9.9959 10.0109 10.0168 10.0407 10.0449 10.0576 10.0831 10.0942 10.1139 10.1422 10.1832 10.2105 10.2631 10.2722 10.2752 10.2886 10.3066 10.3121 10.3243 10.3697 10.3865 10.4049 10.4415 10.4522 10.4640 10.4807 10.4964 10.5201 10.5250 10.5387 10.5683 14.5319 14.5659 14.5905 14.6035 14.6891 14.6964 14.7072 14.7175 14.7219 14.7439 14.7605 14.8103 14.8628 14.8961 14.9114 14.9707 14.9770 14.9993 15.0090 15.0165 15.0314 15.0441 15.0512 15.0651 15.0744 15.0786 15.0964 15.1136 15.1214 15.1423 15.1608 15.1619 15.1649 15.1792 15.1891 15.1957 15.2140 15.2174 15.2342 15.2360 15.2493 15.2535 15.2745 15.2800 15.2860 15.2920 15.2965 15.3027 15.3097 15.3130 15.3258 15.3366 15.3380 15.3443 15.3486 15.3560 15.3688 15.3711 15.3747 15.3804 15.3847 15.3908 15.3947 15.3987 15.4134 15.4145 15.4272 15.4314 15.4363 15.4431 15.4514 15.4519 15.4641 15.4668 15.4728 15.4780 15.4854 15.4867 15.4899 15.4985 15.5026 15.5106 15.5186 15.5242 15.5302 15.5384 15.5407 15.5437 15.5450 15.5536 15.5588 15.5606 15.5694 15.5758 15.5786 15.5835 15.5859 15.5889 15.5895 15.5947 15.5996 15.6035 15.6112 15.6134 15.6182 15.6219 15.6252 15.6294 15.6322 15.6359 15.6404 15.6474 15.6491 15.6522 15.6554 15.6572 15.6588 15.6613 15.6636 15.6704 15.6709 15.6751 15.6824 15.6833 15.6851 15.6904 15.6947 15.6962 15.7004 15.7032 15.7062 15.7066 15.7101 15.7119 15.7161 15.7193 15.7224 15.7263 15.7286 15.7308 15.7347 15.7376 15.7387 15.7418 15.7436 15.7467 15.7508 15.7559 15.7565 15.7591 the Fermi energy is 11.7858 ev ! total energy = -16358.32741620 Ry estimated scf accuracy < 2.1E-10 Ry smearing contrib. (-TS) = -0.00000007 Ry internal energy E=F+TS = -16358.32741614 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -3677.93946193 Ry hartree contribution = 2491.84766417 Ry xc contribution = -1531.57177007 Ry ewald contribution = -6267.43600865 Ry Hubbard energy = 3.32541979 Ry one-center paw contrib. = -7376.55325944 Ry total magnetization = 89.00 Bohr mag/cell absolute magnetization = 102.04 Bohr mag/cell convergence has been achieved in 18 iterations negative rho (up, down): 2.310E-01 2.503E-01 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00020732 0.00004348 -0.00020834 atom 2 type 1 force = 0.00000841 0.00012163 -0.00004031 atom 3 type 1 force = 0.00033412 0.00017804 0.00010002 atom 4 type 1 force = 0.00015507 0.00006971 0.00038449 atom 5 type 2 force = 0.00016156 0.00030690 -0.00013004 atom 6 type 2 force = -0.00024000 -0.00010534 0.00017109 atom 7 type 2 force = -0.00067956 0.00012458 -0.00012482 atom 8 type 2 force = -0.00014533 0.00005057 0.00010583 atom 9 type 2 force = -0.00077084 0.00013718 0.00011409 atom 10 type 2 force = -0.00017463 0.00065452 -0.00016614 atom 11 type 2 force = -0.00010260 -0.00006878 -0.00018083 atom 12 type 2 force = -0.00056023 0.00020282 -0.00019614 atom 13 type 2 force = -0.00044886 0.00009039 -0.00049955 atom 14 type 2 force = 0.00002351 0.00019779 -0.00019501 atom 15 type 2 force = 0.00019848 -0.00010560 -0.00024410 atom 16 type 2 force = 0.00021740 -0.00054579 0.00003750 atom 17 type 4 force = 0.00018190 0.00010106 0.00000765 atom 18 type 4 force = -0.00005746 0.00030916 0.00026623 atom 19 type 3 force = -0.00037256 0.00040271 -0.00030020 atom 20 type 3 force = -0.00088007 0.00021304 -0.00000441 atom 21 type 1 force = 0.00038398 -0.00021562 0.00033092 atom 22 type 1 force = 0.00015403 -0.00009240 -0.00005405 atom 23 type 1 force = -0.00003801 -0.00034119 -0.00003103 atom 24 type 1 force = 0.00022558 -0.00030107 -0.00028689 atom 25 type 2 force = -0.00025405 -0.00006707 0.00001807 atom 26 type 2 force = -0.00033997 0.00021844 0.00004647 atom 27 type 2 force = -0.00018331 -0.00015194 -0.00017597 atom 28 type 2 force = 0.00019211 -0.00039787 0.00029872 atom 29 type 2 force = 0.00014295 0.00032437 -0.00049785 atom 30 type 2 force = 0.00042663 -0.00040082 -0.00021884 atom 31 type 2 force = 0.00050508 -0.00005214 0.00025404 atom 32 type 2 force = -0.00000857 0.00030204 0.00039114 atom 33 type 2 force = 0.00004262 -0.00043532 -0.00016887 atom 34 type 2 force = -0.00005767 0.00010142 0.00011063 atom 35 type 2 force = 0.00039516 -0.00043455 0.00036447 atom 36 type 2 force = 0.00044654 0.00030238 0.00017088 atom 37 type 4 force = 0.00010989 -0.00023581 0.00001202 atom 38 type 3 force = -0.00021061 0.00043267 -0.00006765 atom 39 type 3 force = 0.00047241 0.00036121 -0.00009504 atom 40 type 3 force = 0.00050764 0.00009498 -0.00013890 atom 41 type 1 force = -0.00059771 0.00009502 0.00014332 atom 42 type 1 force = 0.00008941 0.00003678 -0.00009454 atom 43 type 1 force = -0.00063048 0.00002523 -0.00035229 atom 44 type 1 force = -0.00016391 0.00017145 -0.00004694 atom 45 type 3 force = -0.00022179 -0.00033109 -0.00032875 atom 46 type 4 force = -0.00012600 0.00009384 -0.00013061 atom 47 type 3 force = 0.00031342 -0.00020815 0.00005058 atom 48 type 3 force = 0.00040777 -0.00052864 -0.00026867 atom 49 type 2 force = 0.00001504 -0.00070808 0.00029408 atom 50 type 2 force = -0.00069360 -0.00000826 0.00040585 atom 51 type 2 force = -0.00003615 0.00003966 0.00000543 atom 52 type 2 force = -0.00051400 0.00006080 -0.00032700 atom 53 type 2 force = -0.00023908 0.00003055 -0.00010634 atom 54 type 2 force = 0.00010773 -0.00006358 -0.00022668 atom 55 type 2 force = -0.00005593 -0.00032377 0.00017530 atom 56 type 2 force = 0.00031225 0.00012167 -0.00026437 atom 57 type 2 force = 0.00005752 0.00001025 0.00036688 atom 58 type 2 force = 0.00021271 -0.00020065 -0.00022459 atom 59 type 2 force = 0.00011268 -0.00000182 -0.00017801 atom 60 type 2 force = 0.00027728 0.00022411 -0.00014992 atom 61 type 1 force = 0.00010106 0.00003898 -0.00027161 atom 62 type 1 force = 0.00003603 0.00003503 0.00001353 atom 63 type 1 force = 0.00007961 0.00011843 0.00017134 atom 64 type 1 force = 0.00022472 0.00021214 0.00000811 atom 65 type 2 force = 0.00002547 -0.00018197 0.00006369 atom 66 type 2 force = -0.00004156 0.00024059 0.00007594 atom 67 type 2 force = 0.00010320 0.00053940 -0.00003404 atom 68 type 2 force = -0.00021830 0.00003849 0.00005803 atom 69 type 2 force = 0.00036011 0.00000775 0.00010898 atom 70 type 2 force = -0.00026385 0.00005677 -0.00015375 atom 71 type 2 force = -0.00003358 -0.00018046 0.00016460 atom 72 type 2 force = -0.00000886 -0.00013484 0.00023911 atom 73 type 2 force = -0.00033394 -0.00007457 -0.00002940 atom 74 type 2 force = 0.00048545 -0.00029226 -0.00060183 atom 75 type 2 force = -0.00006798 0.00008220 0.00004412 atom 76 type 2 force = -0.00013599 0.00001328 0.00029051 atom 77 type 3 force = -0.00044909 -0.00035848 -0.00011236 atom 78 type 3 force = -0.00043182 0.00030312 -0.00015271 atom 79 type 4 force = 0.00004950 -0.00013117 0.00000565 atom 80 type 3 force = -0.00047821 0.00011100 -0.00020116 atom 81 type 1 force = 0.00004696 -0.00029066 -0.00012295 atom 82 type 1 force = -0.00000141 -0.00009443 -0.00012224 atom 83 type 1 force = 0.00024968 -0.00005832 0.00008418 atom 84 type 1 force = 0.00018796 -0.00031213 0.00007953 atom 85 type 3 force = 0.00021924 0.00028950 0.00059732 atom 86 type 3 force = 0.00035489 0.00012507 0.00005083 atom 87 type 4 force = 0.00012042 0.00012721 0.00014824 atom 88 type 3 force = 0.00006610 0.00012764 0.00029825 atom 89 type 2 force = 0.00011921 0.00004794 -0.00001747 atom 90 type 2 force = -0.00086670 0.00024631 0.00016683 atom 91 type 2 force = 0.00010365 0.00002820 0.00018105 atom 92 type 2 force = 0.00064804 -0.00032734 -0.00009705 atom 93 type 2 force = 0.00013457 -0.00057007 0.00011445 atom 94 type 2 force = -0.00063780 0.00039264 -0.00035234 atom 95 type 2 force = 0.00040277 0.00039124 0.00012781 atom 96 type 2 force = -0.00030364 0.00003618 0.00025102 atom 97 type 2 force = 0.00006520 0.00022716 0.00049490 atom 98 type 2 force = -0.00005176 0.00044676 -0.00007419 atom 99 type 2 force = 0.00017491 0.00019797 -0.00004151 atom 100 type 2 force = 0.00032497 0.00022481 -0.00029472 atom 101 type 1 force = -0.00021704 0.00036807 0.00028349 atom 102 type 1 force = -0.00041202 0.00003770 0.00015548 atom 103 type 1 force = -0.00030308 0.00012297 -0.00017836 atom 104 type 1 force = -0.00005455 -0.00001592 -0.00032031 atom 105 type 3 force = -0.00041008 -0.00026613 -0.00004057 atom 106 type 3 force = 0.00061612 -0.00054739 0.00003311 atom 107 type 4 force = -0.00006502 -0.00008575 0.00004376 atom 108 type 3 force = 0.00037321 -0.00055542 0.00010633 atom 109 type 2 force = 0.00019062 -0.00021423 -0.00011770 atom 110 type 2 force = -0.00026530 0.00021162 0.00004775 atom 111 type 2 force = 0.00042352 0.00012964 -0.00019341 atom 112 type 2 force = 0.00046802 -0.00028959 0.00044352 atom 113 type 2 force = 0.00025428 -0.00018115 0.00025323 atom 114 type 2 force = -0.00033132 -0.00010524 0.00005893 atom 115 type 2 force = 0.00014801 0.00023301 0.00002428 atom 116 type 2 force = 0.00002643 -0.00012124 -0.00016812 atom 117 type 2 force = -0.00029277 -0.00004205 0.00036107 atom 118 type 2 force = 0.00006140 -0.00010026 0.00021349 atom 119 type 2 force = 0.00051838 -0.00030594 -0.00019106 atom 120 type 2 force = 0.00031683 0.00010308 0.00012438 Total force = 0.005136 Total SCF correction = 0.000015 Computing stress (Cartesian axis) and pressure negative rho (up, down): 2.310E-01 2.503E-01