Program PWSCF v.7.1 starts on 7Mar2023 at 23:42:22 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), running on 4 processors MPI processes distributed on 1 nodes 76474 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 file Fe.pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Found identity + ( 0.0000 0.0000 -0.5000) symmetry This is a supercell, fractional translations are disabled R & G space division: proc/nbgrp/npool/nimage = 4 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used custom distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 3319 1329 361 287724 72776 10288 Max 3321 1331 363 287725 72777 10289 Sum 13281 5321 1449 1150899 291107 41155 Using Slab Decomposition bravais-lattice index = 1 lattice parameter (alat) = 20.4234 a.u. unit-cell volume = 8518.9643 (a.u.)^3 number of atoms/cell = 96 number of atomic types = 2 number of electrons = 640.00 number of Kohn-Sham states= 384 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 400.0000 Ry scf convergence threshold = 1.0E-05 mixing beta = 0.4000 number of iterations used = 8 plain mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Hubbard projectors: ortho-atomic Hubbard parameters of DFT+U (Dudarev formulation) in eV: U(Fe-3d) = 2.1000 Internal variables: lda_plus_u =T, lda_plus_u_kind = 0 celldm(1)= 20.423442 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) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Fe read from file: /home/senthilkumar/Documents/Wondows files 5/Fe.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6937dd8869269d380f34d80a720ff984 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.1.2 Using radial grid of 1191 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 0 coefficients PseudoPot. # 2 for S read from file: /home/senthilkumar/Documents/Wondows files 5/S.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7d5c1d74213945ef2fc185bdf7128ac5 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.1.2 Using radial grid of 1151 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 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) S 6.00 32.06600 S ( 1.00) Starting magnetic structure atomic species magnetization Fe 0.200 S 0.000 6 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Fe tau( 1) = ( 0.0000000 0.2500001 0.2500001 ) 2 Fe tau( 2) = ( 0.2500001 0.2500001 0.0000000 ) 3 Fe tau( 3) = ( 0.2500001 0.0000000 0.2500001 ) 4 Fe tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 S tau( 5) = ( 0.1914440 0.0585560 0.4414441 ) 6 S tau( 6) = ( 0.0585560 0.4414441 0.1914440 ) 7 S tau( 7) = ( 0.4414441 0.1914440 0.0585560 ) 8 S tau( 8) = ( 0.3085561 0.3085561 0.3085561 ) 9 S tau( 9) = ( 0.1914440 0.1914440 0.1914440 ) 10 S tau( 10) = ( 0.0585560 0.3085561 0.4414441 ) 11 S tau( 11) = ( 0.4414441 0.0585560 0.3085561 ) 12 S tau( 12) = ( 0.3085561 0.4414441 0.0585560 ) 13 Fe tau( 13) = ( 0.0000000 0.2500001 0.7500002 ) 14 Fe tau( 14) = ( 0.2500001 0.2500001 0.5000001 ) 15 Fe tau( 15) = ( 0.2500001 0.0000000 0.7500002 ) 16 Fe tau( 16) = ( 0.0000000 0.0000000 0.5000001 ) 17 S tau( 17) = ( 0.1914440 0.0585560 0.9414442 ) 18 S tau( 18) = ( 0.0585560 0.4414441 0.6914441 ) 19 S tau( 19) = ( 0.4414441 0.1914440 0.5585561 ) 20 S tau( 20) = ( 0.3085561 0.3085561 0.8085562 ) 21 S tau( 21) = ( 0.1914440 0.1914440 0.6914441 ) 22 S tau( 22) = ( 0.0585560 0.3085561 0.9414442 ) 23 S tau( 23) = ( 0.4414441 0.0585560 0.8085562 ) 24 S tau( 24) = ( 0.3085561 0.4414441 0.5585561 ) 25 Fe tau( 25) = ( 0.0000000 0.7500002 0.2500001 ) 26 Fe tau( 26) = ( 0.2500001 0.7500002 0.0000000 ) 27 Fe tau( 27) = ( 0.2500001 0.5000001 0.2500001 ) 28 Fe tau( 28) = ( 0.0000000 0.5000001 0.0000000 ) 29 S tau( 29) = ( 0.1914440 0.5585561 0.4414441 ) 30 S tau( 30) = ( 0.0585560 0.9414442 0.1914440 ) 31 S tau( 31) = ( 0.4414441 0.6914441 0.0585560 ) 32 S tau( 32) = ( 0.3085561 0.8085562 0.3085561 ) 33 S tau( 33) = ( 0.1914440 0.6914441 0.1914440 ) 34 S tau( 34) = ( 0.0585560 0.8085562 0.4414441 ) 35 S tau( 35) = ( 0.4414441 0.5585561 0.3085561 ) 36 S tau( 36) = ( 0.3085561 0.9414442 0.0585560 ) 37 Fe tau( 37) = ( 0.0000000 0.7500002 0.7500002 ) 38 Fe tau( 38) = ( 0.2500001 0.7500002 0.5000001 ) 39 Fe tau( 39) = ( 0.2500001 0.5000001 0.7500002 ) 40 Fe tau( 40) = ( 0.0000000 0.5000001 0.5000001 ) 41 S tau( 41) = ( 0.1914440 0.5585561 0.9414442 ) 42 S tau( 42) = ( 0.0585560 0.9414442 0.6914441 ) 43 S tau( 43) = ( 0.4414441 0.6914441 0.5585561 ) 44 S tau( 44) = ( 0.3085561 0.8085562 0.8085562 ) 45 S tau( 45) = ( 0.1914440 0.6914441 0.6914441 ) 46 S tau( 46) = ( 0.0585560 0.8085562 0.9414442 ) 47 S tau( 47) = ( 0.4414441 0.5585561 0.8085562 ) 48 S tau( 48) = ( 0.3085561 0.9414442 0.5585561 ) 49 Fe tau( 49) = ( 0.5000001 0.2500001 0.2500001 ) 50 Fe tau( 50) = ( 0.7500002 0.2500001 0.0000000 ) 51 Fe tau( 51) = ( 0.7500002 0.0000000 0.2500001 ) 52 Fe tau( 52) = ( 0.5000001 0.0000000 0.0000000 ) 53 S tau( 53) = ( 0.6914441 0.0585560 0.4414441 ) 54 S tau( 54) = ( 0.5585561 0.4414441 0.1914440 ) 55 S tau( 55) = ( 0.9414442 0.1914440 0.0585560 ) 56 S tau( 56) = ( 0.8085562 0.3085561 0.3085561 ) 57 S tau( 57) = ( 0.6914441 0.1914440 0.1914440 ) 58 S tau( 58) = ( 0.5585561 0.3085561 0.4414441 ) 59 S tau( 59) = ( 0.9414442 0.0585560 0.3085561 ) 60 S tau( 60) = ( 0.8085562 0.4414441 0.0585560 ) 61 Fe tau( 61) = ( 0.5000001 0.2500001 0.7500002 ) 62 Fe tau( 62) = ( 0.7500002 0.2500001 0.5000001 ) 63 Fe tau( 63) = ( 0.7500002 0.0000000 0.7500002 ) 64 Fe tau( 64) = ( 0.5000001 0.0000000 0.5000001 ) 65 S tau( 65) = ( 0.6914441 0.0585560 0.9414442 ) 66 S tau( 66) = ( 0.5585561 0.4414441 0.6914441 ) 67 S tau( 67) = ( 0.9414442 0.1914440 0.5585561 ) 68 S tau( 68) = ( 0.8085562 0.3085561 0.8085562 ) 69 S tau( 69) = ( 0.6914441 0.1914440 0.6914441 ) 70 S tau( 70) = ( 0.5585561 0.3085561 0.9414442 ) 71 S tau( 71) = ( 0.9414442 0.0585560 0.8085562 ) 72 S tau( 72) = ( 0.8085562 0.4414441 0.5585561 ) 73 Fe tau( 73) = ( 0.5000001 0.7500002 0.2500001 ) 74 Fe tau( 74) = ( 0.7500002 0.7500002 0.0000000 ) 75 Fe tau( 75) = ( 0.7500002 0.5000001 0.2500001 ) 76 Fe tau( 76) = ( 0.5000001 0.5000001 0.0000000 ) 77 S tau( 77) = ( 0.6914441 0.5585561 0.4414441 ) 78 S tau( 78) = ( 0.5585561 0.9414442 0.1914440 ) 79 S tau( 79) = ( 0.9414442 0.6914441 0.0585560 ) 80 S tau( 80) = ( 0.8085562 0.8085562 0.3085561 ) 81 S tau( 81) = ( 0.6914441 0.6914441 0.1914440 ) 82 S tau( 82) = ( 0.5585561 0.8085562 0.4414441 ) 83 S tau( 83) = ( 0.9414442 0.5585561 0.3085561 ) 84 S tau( 84) = ( 0.8085562 0.9414442 0.0585560 ) 85 Fe tau( 85) = ( 0.5000001 0.7500002 0.7500002 ) 86 Fe tau( 86) = ( 0.7500002 0.7500002 0.5000001 ) 87 Fe tau( 87) = ( 0.7500002 0.5000001 0.7500002 ) 88 Fe tau( 88) = ( 0.5000001 0.5000001 0.5000001 ) 89 S tau( 89) = ( 0.6914441 0.5585561 0.9414442 ) 90 S tau( 90) = ( 0.5585561 0.9414442 0.6914441 ) 91 S tau( 91) = ( 0.9414442 0.6914441 0.5585561 ) 92 S tau( 92) = ( 0.8085562 0.8085562 0.8085562 ) 93 S tau( 93) = ( 0.6914441 0.6914441 0.6914441 ) 94 S tau( 94) = ( 0.5585561 0.8085562 0.9414442 ) 95 S tau( 95) = ( 0.9414442 0.5585561 0.8085562 ) 96 S tau( 96) = ( 0.8085562 0.9414442 0.5585561 ) number of k points= 4 Gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.3750000 k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.3750000 k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000 Dense grid: 1150899 G-vectors FFT dimensions: ( 135, 135, 135) Smooth grid: 291107 G-vectors FFT dimensions: ( 90, 90, 90) Estimated max dynamical RAM per process > 2.25 GB Estimated total dynamical RAM > 9.01 GB Generating pointlists ... new r_m : 0.0860 (alat units) 1.7573 (a.u.) for type 1 new r_m : 0.0837 (alat units) 1.7089 (a.u.) for type 2 Initial potential from superposition of free atoms starting charge 639.9808, renormalised to 640.0000 STARTING HUBBARD OCCUPATIONS: =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 1 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 2 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 3 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 4 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 13 ------------------------ Tr[ns( 13)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 13 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 14 ------------------------ Tr[ns( 14)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 14 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 15 ------------------------ Tr[ns( 15)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 15 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 16 ------------------------ Tr[ns( 16)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 16 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 25 ------------------------ Tr[ns( 25)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 25 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 26 ------------------------ Tr[ns( 26)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 26 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 27 ------------------------ Tr[ns( 27)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 27 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 28 ------------------------ Tr[ns( 28)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 28 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 37 ------------------------ Tr[ns( 37)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 37 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 38 ------------------------ Tr[ns( 38)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 38 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 39 ------------------------ Tr[ns( 39)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 39 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 40 ------------------------ Tr[ns( 40)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 40 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 49 ------------------------ Tr[ns( 49)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 49 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 50 ------------------------ Tr[ns( 50)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 50 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 51 ------------------------ Tr[ns( 51)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 51 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 52 ------------------------ Tr[ns( 52)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 52 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 61 ------------------------ Tr[ns( 61)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 61 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 62 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 63 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 64 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 73 ------------------------ Tr[ns( 73)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 73 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 74 ------------------------ Tr[ns( 74)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 74 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 75 ------------------------ Tr[ns( 75)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 75 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 76 ------------------------ Tr[ns( 76)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 76 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 85 ------------------------ Tr[ns( 85)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 85 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 86 ------------------------ Tr[ns( 86)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 86 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 87 ------------------------ Tr[ns( 87)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 87 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 ------------------------ ATOM 88 ------------------------ Tr[ns( 88)] (up, down, total) = 5.00000 1.30000 6.30000 Atomic magnetic moment for atom 88 = 3.70000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.260 0.260 0.260 0.260 0.260 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.260 Number of occupied Hubbard levels = 201.6000 Atomic wfc used for Hubbard projectors are orthogonalized Starting wfcs are 544 randomized atomic wfcs total cpu time spent up to now is 944.4 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.20630 3.06590 7.27221 Atomic magnetic moment for atom 1 = 1.14040 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): -0.282 0.725 -0.612 -0.146 -0.007 -0.006 -0.513 -0.634 0.090 0.571 0.442 -0.262 -0.389 -0.493 -0.584 -0.725 -0.282 0.146 -0.612 -0.003 0.447 0.252 0.227 -0.594 0.576 occupation matrix ns (before diag.): 0.788 0.095 0.081 -0.000 -0.014 0.095 0.877 -0.035 -0.038 0.035 0.081 -0.035 0.877 0.064 -0.035 -0.000 -0.038 0.064 0.788 0.102 -0.014 0.035 -0.035 0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.671 0.783 0.783 eigenvectors (columns): 0.619 0.439 0.001 -0.561 -0.331 -0.516 -0.124 0.578 -0.377 -0.492 -0.151 -0.510 -0.575 -0.616 0.083 -0.439 0.619 0.002 -0.331 0.560 0.366 -0.385 0.579 -0.234 0.573 occupation matrix ns (before diag.): 0.571 0.138 0.117 -0.000 -0.022 0.138 0.642 -0.015 -0.055 0.015 0.117 -0.015 0.642 0.092 -0.015 -0.000 -0.055 0.092 0.571 0.147 -0.022 0.015 -0.015 0.147 0.642 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 4.20630 3.06590 7.27221 Atomic magnetic moment for atom 2 = 1.14040 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): -0.487 0.606 0.432 0.457 0.001 -0.447 0.252 -0.227 -0.594 -0.576 -0.006 0.513 -0.634 -0.090 0.571 0.606 0.487 0.457 -0.432 0.008 -0.442 -0.262 0.389 -0.493 0.584 occupation matrix ns (before diag.): 0.788 -0.096 -0.081 0.000 -0.015 -0.096 0.877 -0.035 0.038 -0.035 -0.081 -0.035 0.877 -0.063 0.035 0.000 0.038 -0.063 0.788 0.102 -0.015 -0.035 0.035 0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.671 0.783 0.783 eigenvectors (columns): 0.690 -0.317 0.001 -0.006 -0.651 0.366 -0.385 -0.579 0.234 0.573 0.516 0.124 0.578 -0.377 0.492 0.317 0.690 -0.001 0.651 -0.006 -0.151 -0.510 0.575 0.616 0.083 occupation matrix ns (before diag.): 0.571 -0.138 -0.117 0.000 -0.021 -0.138 0.642 -0.015 0.055 -0.015 -0.117 -0.015 0.642 -0.092 0.015 0.000 0.055 -0.092 0.571 0.147 -0.021 -0.015 0.015 0.147 0.642 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 4.20630 3.06590 7.27221 Atomic magnetic moment for atom 3 = 1.14040 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): 0.768 -0.118 -0.179 0.603 0.006 0.442 -0.262 0.389 -0.493 -0.584 -0.447 -0.252 0.227 0.594 -0.576 0.118 0.769 0.603 0.179 -0.005 0.006 0.513 -0.634 -0.090 -0.571 occupation matrix ns (before diag.): 0.788 -0.096 0.081 0.000 0.014 -0.096 0.877 0.035 0.038 0.035 0.081 0.035 0.877 0.064 0.035 0.000 0.038 0.064 0.788 -0.102 0.014 0.035 0.035 -0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.671 0.783 0.783 eigenvectors (columns): 0.071 0.756 0.002 0.567 0.320 -0.151 0.510 0.575 -0.616 -0.083 -0.366 -0.385 0.579 0.234 0.573 0.756 -0.071 0.000 -0.320 0.567 0.516 -0.124 0.578 0.377 -0.492 occupation matrix ns (before diag.): 0.571 -0.138 0.117 0.000 0.021 -0.138 0.642 0.015 0.055 0.015 0.117 0.015 0.642 0.092 0.015 0.000 0.055 0.092 0.571 -0.147 0.021 0.015 0.015 -0.147 0.642 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 4.20674 3.06373 7.27047 Atomic magnetic moment for atom 4 = 1.14301 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): 0.047 -0.776 0.509 0.370 0.000 0.162 0.487 0.337 0.538 -0.577 0.341 -0.384 -0.634 0.023 -0.577 0.776 0.047 0.370 -0.509 -0.000 0.503 0.103 -0.297 0.561 0.577 occupation matrix ns (before diag.): 0.788 0.096 -0.081 -0.000 0.015 0.096 0.877 0.035 -0.038 -0.035 -0.081 0.035 0.877 -0.064 -0.035 -0.000 -0.038 -0.064 0.788 -0.102 0.015 -0.035 -0.035 -0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.670 0.783 0.783 eigenvectors (columns): -0.036 0.758 -0.000 -0.441 -0.479 -0.173 -0.502 0.577 -0.221 -0.579 -0.349 0.401 0.577 0.612 0.098 -0.758 -0.036 0.000 -0.479 0.441 -0.522 -0.101 -0.577 0.391 -0.481 occupation matrix ns (before diag.): 0.570 0.138 -0.117 -0.000 0.021 0.138 0.641 0.014 -0.055 -0.014 -0.117 0.014 0.641 -0.092 -0.014 -0.000 -0.055 -0.092 0.570 -0.147 0.021 -0.014 -0.014 -0.147 0.641 ------------------------ ATOM 13 ------------------------ Tr[ns( 13)] (up, down, total) = 4.20662 3.06596 7.27258 Atomic magnetic moment for atom 13 = 1.14065 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): -0.771 -0.103 0.479 -0.408 -0.002 0.447 0.253 0.600 -0.200 -0.579 0.443 -0.260 0.128 -0.624 0.575 -0.103 0.771 -0.408 -0.479 -0.000 -0.004 -0.514 -0.477 -0.419 -0.577 occupation matrix ns (before diag.): 0.788 0.096 0.081 -0.000 -0.014 0.096 0.877 -0.035 -0.038 0.035 0.081 -0.035 0.877 0.063 -0.035 -0.000 -0.038 0.063 0.788 0.102 -0.014 0.035 -0.035 0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.671 0.783 0.784 eigenvectors (columns): -0.175 0.739 0.001 -0.507 -0.408 0.306 -0.434 0.578 -0.304 -0.539 -0.224 -0.482 -0.576 -0.621 -0.006 0.738 0.176 0.001 -0.408 0.508 -0.529 -0.047 0.578 -0.314 0.534 occupation matrix ns (before diag.): 0.571 0.138 0.117 -0.000 -0.022 0.138 0.642 -0.015 -0.055 0.014 0.117 -0.015 0.642 0.092 -0.015 -0.000 -0.055 0.092 0.571 0.147 -0.022 0.014 -0.015 0.147 0.641 ------------------------ ATOM 14 ------------------------ Tr[ns( 14)] (up, down, total) = 4.20606 3.06527 7.27133 Atomic magnetic moment for atom 14 = 1.14078 SPIN 1 eigenvalues: 0.685 0.686 0.944 0.944 0.947 eigenvectors (columns): -0.764 0.146 0.579 0.245 -0.002 -0.504 -0.099 -0.631 -0.016 0.582 -0.338 0.387 -0.312 -0.550 -0.580 0.146 0.764 -0.245 0.579 0.007 -0.166 -0.486 -0.331 0.549 -0.570 occupation matrix ns (before diag.): 0.788 -0.096 -0.081 0.000 -0.014 -0.096 0.877 -0.035 0.038 -0.035 -0.081 -0.035 0.877 -0.064 0.035 0.000 0.038 -0.064 0.788 0.102 -0.014 -0.035 0.035 0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.670 0.783 0.783 eigenvectors (columns): 0.155 0.743 -0.001 -0.433 0.487 0.295 0.443 -0.577 0.554 -0.278 -0.236 0.476 0.578 0.037 -0.618 -0.743 0.156 -0.001 0.487 0.432 0.530 -0.033 0.577 0.517 0.342 occupation matrix ns (before diag.): 0.571 -0.138 -0.117 -0.000 -0.021 -0.138 0.641 -0.014 0.055 -0.015 -0.117 -0.014 0.641 -0.092 0.014 -0.000 0.055 -0.092 0.571 0.147 -0.021 -0.015 0.014 0.147 0.641 ------------------------ ATOM 15 ------------------------ Tr[ns( 15)] (up, down, total) = 4.20662 3.06596 7.27258 Atomic magnetic moment for atom 15 = 1.14065 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): -0.475 0.616 0.114 0.618 0.001 -0.443 0.260 0.128 -0.624 0.575 -0.004 -0.514 0.477 0.419 0.577 0.616 0.475 0.618 -0.114 -0.002 0.447 0.253 -0.600 0.200 0.579 occupation matrix ns (before diag.): 0.788 -0.096 0.081 0.000 0.015 -0.096 0.877 0.035 0.039 0.035 0.081 0.035 0.877 0.063 0.035 0.000 0.039 0.063 0.788 -0.102 0.015 0.035 0.035 -0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.671 0.783 0.784 eigenvectors (columns): -0.552 0.522 0.001 -0.607 -0.236 -0.224 0.482 0.576 0.621 -0.006 0.529 -0.047 0.578 -0.314 -0.534 -0.521 -0.552 -0.000 0.235 -0.607 -0.306 -0.434 0.578 -0.304 0.539 occupation matrix ns (before diag.): 0.571 -0.138 0.117 0.000 0.021 -0.138 0.642 0.015 0.055 0.015 0.117 0.015 0.641 0.092 0.014 0.000 0.055 0.092 0.571 -0.147 0.021 0.015 0.014 -0.147 0.642 ------------------------ ATOM 16 ------------------------ Tr[ns( 16)] (up, down, total) = 4.20639 3.06666 7.27305 Atomic magnetic moment for atom 16 = 1.13973 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): 0.731 -0.265 -0.620 0.104 0.003 -0.513 -0.017 -0.544 0.334 -0.574 0.272 -0.436 0.555 0.306 -0.578 -0.265 -0.731 -0.104 -0.620 -0.002 -0.242 -0.453 0.018 0.632 0.580 occupation matrix ns (before diag.): 0.788 0.096 -0.081 0.000 0.015 0.096 0.877 0.035 -0.038 -0.035 -0.081 0.035 0.877 -0.063 -0.035 0.000 -0.038 -0.063 0.788 -0.102 0.015 -0.035 -0.035 -0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.672 0.783 0.783 eigenvectors (columns): 0.720 0.240 0.002 0.491 -0.427 -0.530 0.030 -0.577 0.585 -0.208 0.292 0.443 -0.581 -0.116 0.605 -0.241 0.721 0.003 -0.427 -0.491 -0.238 0.475 0.574 0.470 0.409 occupation matrix ns (before diag.): 0.571 0.138 -0.117 0.000 0.021 0.138 0.642 0.015 -0.055 -0.015 -0.117 0.015 0.642 -0.092 -0.015 0.000 -0.055 -0.092 0.570 -0.147 0.021 -0.015 -0.015 -0.147 0.642 ------------------------ ATOM 25 ------------------------ Tr[ns( 25)] (up, down, total) = 4.20662 3.06596 7.27258 Atomic magnetic moment for atom 25 = 1.14065 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): -0.771 -0.103 0.479 -0.408 -0.002 0.447 0.253 0.600 -0.200 -0.579 0.443 -0.260 0.128 -0.624 0.575 -0.103 0.771 -0.408 -0.479 -0.000 -0.004 -0.514 -0.477 -0.419 -0.577 occupation matrix ns (before diag.): 0.788 0.096 0.081 -0.000 -0.014 0.096 0.877 -0.035 -0.038 0.035 0.081 -0.035 0.877 0.063 -0.035 -0.000 -0.038 0.063 0.788 0.102 -0.014 0.035 -0.035 0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.671 0.783 0.784 eigenvectors (columns): -0.175 0.739 0.001 -0.507 -0.408 0.306 -0.434 0.578 -0.304 -0.539 -0.224 -0.482 -0.576 -0.621 -0.006 0.738 0.176 0.001 -0.408 0.508 -0.529 -0.047 0.578 -0.314 0.534 occupation matrix ns (before diag.): 0.571 0.138 0.117 -0.000 -0.022 0.138 0.642 -0.015 -0.055 0.014 0.117 -0.015 0.642 0.092 -0.015 -0.000 -0.055 0.092 0.571 0.147 -0.022 0.014 -0.015 0.147 0.641 ------------------------ ATOM 26 ------------------------ Tr[ns( 26)] (up, down, total) = 4.20662 3.06596 7.27258 Atomic magnetic moment for atom 26 = 1.14065 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): 0.296 -0.719 -0.593 -0.211 0.001 0.004 -0.514 0.477 0.419 0.577 0.447 -0.253 0.600 -0.200 -0.579 0.719 0.296 -0.210 0.593 0.002 -0.443 -0.260 -0.128 0.624 -0.575 occupation matrix ns (before diag.): 0.788 -0.095 -0.081 -0.000 -0.014 -0.095 0.877 -0.035 0.038 -0.035 -0.081 -0.035 0.877 -0.064 0.035 -0.000 0.038 -0.064 0.788 0.102 -0.014 -0.035 0.035 0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.671 0.783 0.784 eigenvectors (columns): 0.727 -0.217 -0.000 0.099 -0.643 0.529 0.047 0.578 -0.314 0.534 0.306 -0.434 -0.578 0.304 0.539 -0.217 -0.728 0.001 -0.643 -0.099 0.224 0.482 -0.576 -0.621 -0.006 occupation matrix ns (before diag.): 0.571 -0.138 -0.117 0.000 -0.021 -0.138 0.641 -0.014 0.055 -0.015 -0.117 -0.014 0.642 -0.092 0.015 0.000 0.055 -0.092 0.570 0.147 -0.021 -0.015 0.015 0.147 0.642 ------------------------ ATOM 27 ------------------------ Tr[ns( 27)] (up, down, total) = 4.20606 3.06527 7.27133 Atomic magnetic moment for atom 27 = 1.14078 SPIN 1 eigenvalues: 0.685 0.686 0.944 0.944 0.947 eigenvectors (columns): -0.508 0.588 0.502 -0.379 -0.007 -0.166 0.486 -0.331 0.549 -0.570 0.504 -0.099 0.631 0.016 -0.582 -0.588 -0.508 0.379 0.502 0.002 -0.338 -0.387 -0.312 -0.550 -0.580 occupation matrix ns (before diag.): 0.788 -0.096 0.081 -0.000 0.014 -0.096 0.877 0.035 0.038 0.035 0.081 0.035 0.877 0.064 0.035 -0.000 0.038 0.064 0.788 -0.102 0.014 0.035 0.035 -0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.670 0.783 0.783 eigenvectors (columns): -0.721 0.236 -0.000 0.638 0.131 -0.530 -0.033 -0.577 -0.517 -0.342 0.295 -0.443 -0.577 0.554 -0.278 0.237 0.721 0.001 0.131 -0.638 0.236 0.476 -0.578 -0.037 0.618 occupation matrix ns (before diag.): 0.571 -0.138 0.117 0.000 0.021 -0.138 0.641 0.015 0.055 0.014 0.117 0.015 0.641 0.092 0.014 0.000 0.055 0.092 0.571 -0.147 0.021 0.014 0.014 -0.147 0.641 ------------------------ ATOM 28 ------------------------ Tr[ns( 28)] (up, down, total) = 4.20639 3.06666 7.27305 Atomic magnetic moment for atom 28 = 1.13973 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): -0.595 0.501 -0.220 -0.589 0.004 0.242 -0.453 0.018 -0.632 0.580 -0.513 0.017 0.544 0.334 0.574 -0.500 -0.595 -0.589 0.220 0.001 -0.272 -0.436 0.555 -0.306 -0.578 occupation matrix ns (before diag.): 0.788 0.096 -0.081 -0.000 0.014 0.096 0.877 0.035 -0.038 -0.035 -0.081 0.035 0.877 -0.064 -0.035 -0.000 -0.038 -0.064 0.788 -0.102 0.014 -0.035 -0.035 -0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.672 0.783 0.783 eigenvectors (columns): 0.568 0.504 0.002 0.615 0.211 -0.238 -0.475 -0.574 0.470 0.409 0.530 0.030 -0.577 -0.585 0.208 0.503 -0.568 -0.003 0.212 -0.616 0.292 -0.443 0.581 -0.116 0.605 occupation matrix ns (before diag.): 0.570 0.138 -0.117 -0.000 0.021 0.138 0.642 0.015 -0.056 -0.015 -0.117 0.015 0.642 -0.092 -0.015 -0.000 -0.056 -0.092 0.571 -0.147 0.021 -0.015 -0.015 -0.147 0.642 ------------------------ ATOM 37 ------------------------ Tr[ns( 37)] (up, down, total) = 4.20630 3.06590 7.27221 Atomic magnetic moment for atom 37 = 1.14040 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): -0.282 0.725 -0.612 -0.146 -0.007 -0.006 -0.513 -0.634 0.090 0.571 0.442 -0.262 -0.389 -0.493 -0.584 -0.725 -0.282 0.146 -0.612 -0.003 0.447 0.252 0.227 -0.594 0.576 occupation matrix ns (before diag.): 0.788 0.095 0.081 -0.000 -0.014 0.095 0.877 -0.035 -0.038 0.035 0.081 -0.035 0.877 0.064 -0.035 -0.000 -0.038 0.064 0.788 0.102 -0.014 0.035 -0.035 0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.671 0.783 0.783 eigenvectors (columns): 0.619 0.439 0.001 -0.561 -0.331 -0.516 -0.124 0.578 -0.377 -0.492 -0.151 -0.510 -0.575 -0.616 0.083 -0.439 0.619 0.002 -0.331 0.560 0.366 -0.385 0.579 -0.234 0.573 occupation matrix ns (before diag.): 0.571 0.138 0.117 -0.000 -0.022 0.138 0.642 -0.015 -0.055 0.015 0.117 -0.015 0.642 0.092 -0.015 -0.000 -0.055 0.092 0.571 0.147 -0.022 0.015 -0.015 0.147 0.642 ------------------------ ATOM 38 ------------------------ Tr[ns( 38)] (up, down, total) = 4.20639 3.06659 7.27297 Atomic magnetic moment for atom 38 = 1.13980 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): 0.460 -0.627 0.042 -0.627 0.001 0.127 -0.497 0.192 0.604 0.579 0.494 -0.138 -0.419 0.472 -0.581 0.627 0.460 0.627 0.042 0.005 -0.367 -0.359 0.626 0.131 -0.572 occupation matrix ns (before diag.): 0.788 -0.095 -0.081 -0.000 -0.014 -0.095 0.877 -0.035 0.038 -0.035 -0.081 -0.035 0.877 -0.064 0.035 -0.000 0.038 -0.064 0.788 0.102 -0.014 -0.035 0.035 0.102 0.877 SPIN 2 eigenvalues: 0.414 0.415 0.671 0.783 0.783 eigenvectors (columns): -0.152 0.743 -0.002 -0.189 -0.623 0.094 0.523 -0.576 -0.053 0.619 -0.406 0.344 0.579 0.507 0.353 -0.744 -0.152 -0.000 -0.623 0.189 0.500 0.180 0.577 -0.562 0.261 occupation matrix ns (before diag.): 0.571 -0.138 -0.117 -0.000 -0.021 -0.138 0.642 -0.015 0.055 -0.015 -0.117 -0.015 0.641 -0.092 0.015 -0.000 0.055 -0.092 0.571 0.147 -0.021 -0.015 0.015 0.147 0.642 ------------------------ ATOM 39 ------------------------ Tr[ns( 39)] (up, down, total) = 4.20639 3.06659 7.27297 Atomic magnetic moment for atom 39 = 1.13980 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): 0.313 -0.712 -0.522 -0.350 0.004 0.367 -0.359 0.626 0.131 0.572 0.127 0.497 -0.192 -0.604 0.579 -0.712 -0.313 0.350 -0.522 -0.003 -0.494 -0.138 -0.419 0.472 0.581 occupation matrix ns (before diag.): 0.788 -0.096 0.081 0.000 0.015 -0.096 0.877 0.035 0.038 0.035 0.081 0.035 0.877 0.064 0.035 0.000 0.038 0.064 0.788 -0.102 0.015 0.035 0.035 -0.102 0.877 SPIN 2 eigenvalues: 0.414 0.415 0.671 0.783 0.783 eigenvectors (columns): -0.568 0.503 -0.001 -0.445 0.475 -0.500 0.180 0.577 0.562 -0.261 0.094 -0.523 0.576 -0.053 0.619 0.504 0.568 -0.002 0.475 0.445 0.406 0.344 0.579 -0.507 -0.353 occupation matrix ns (before diag.): 0.571 -0.138 0.117 0.000 0.021 -0.138 0.642 0.015 0.055 0.015 0.117 0.015 0.642 0.092 0.015 0.000 0.055 0.092 0.571 -0.147 0.021 0.015 0.015 -0.147 0.641 ------------------------ ATOM 40 ------------------------ Tr[ns( 40)] (up, down, total) = 4.20636 3.06518 7.27153 Atomic magnetic moment for atom 40 = 1.14118 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): 0.575 -0.524 0.190 -0.599 -0.002 -0.223 0.462 0.408 -0.490 0.574 0.512 -0.038 0.227 0.595 0.576 0.524 0.575 -0.600 -0.190 0.005 0.289 0.424 0.622 0.105 -0.582 occupation matrix ns (before diag.): 0.788 0.096 -0.081 -0.000 0.014 0.096 0.877 0.035 -0.038 -0.035 -0.081 0.035 0.877 -0.064 -0.035 -0.000 -0.038 -0.064 0.788 -0.102 0.014 -0.035 -0.035 -0.102 0.877 SPIN 2 eigenvalues: 0.414 0.415 0.670 0.783 0.784 eigenvectors (columns): 0.753 0.092 0.001 0.340 -0.556 -0.514 0.136 -0.576 0.498 -0.371 0.375 0.377 -0.578 0.073 0.614 -0.092 0.754 0.000 -0.555 -0.340 -0.139 0.513 0.578 0.569 0.246 occupation matrix ns (before diag.): 0.571 0.138 -0.117 0.000 0.021 0.138 0.641 0.014 -0.055 -0.014 -0.117 0.014 0.641 -0.092 -0.014 0.000 -0.055 -0.092 0.571 -0.147 0.021 -0.014 -0.014 -0.147 0.641 ------------------------ ATOM 49 ------------------------ Tr[ns( 49)] (up, down, total) = 4.20606 3.06527 7.27133 Atomic magnetic moment for atom 49 = 1.14078 SPIN 1 eigenvalues: 0.685 0.686 0.944 0.944 0.947 eigenvectors (columns): -0.255 0.734 0.077 -0.624 -0.005 0.338 -0.387 0.312 -0.550 -0.580 -0.166 -0.486 -0.331 -0.549 0.570 0.734 0.255 -0.624 -0.077 -0.005 -0.504 -0.099 -0.631 0.016 -0.582 occupation matrix ns (before diag.): 0.788 0.096 0.081 0.000 -0.015 0.096 0.877 -0.035 -0.039 0.035 0.081 -0.035 0.877 0.064 -0.035 0.000 -0.039 0.064 0.788 0.102 -0.015 0.035 -0.035 0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.670 0.783 0.783 eigenvectors (columns): 0.566 -0.506 -0.001 -0.205 0.618 -0.236 0.476 -0.578 0.037 0.618 -0.530 0.033 0.577 -0.517 0.342 0.506 0.565 0.000 -0.618 -0.206 -0.295 -0.443 -0.577 -0.554 -0.278 occupation matrix ns (before diag.): 0.571 0.138 0.117 -0.000 -0.021 0.138 0.641 -0.014 -0.055 0.014 0.117 -0.014 0.641 0.092 -0.015 -0.000 -0.055 0.092 0.571 0.147 -0.021 0.014 -0.015 0.147 0.641 ------------------------ ATOM 50 ------------------------ Tr[ns( 50)] (up, down, total) = 4.20662 3.06596 7.27258 Atomic magnetic moment for atom 50 = 1.14065 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): 0.296 -0.719 -0.593 -0.211 0.001 0.004 -0.514 0.477 0.419 0.577 0.447 -0.253 0.600 -0.200 -0.579 0.719 0.296 -0.210 0.593 0.002 -0.443 -0.260 -0.128 0.624 -0.575 occupation matrix ns (before diag.): 0.788 -0.095 -0.081 -0.000 -0.014 -0.095 0.877 -0.035 0.038 -0.035 -0.081 -0.035 0.877 -0.064 0.035 -0.000 0.038 -0.064 0.788 0.102 -0.014 -0.035 0.035 0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.671 0.783 0.784 eigenvectors (columns): 0.727 -0.217 -0.000 0.099 -0.643 0.529 0.047 0.578 -0.314 0.534 0.306 -0.434 -0.578 0.304 0.539 -0.217 -0.728 0.001 -0.643 -0.099 0.224 0.482 -0.576 -0.621 -0.006 occupation matrix ns (before diag.): 0.571 -0.138 -0.117 0.000 -0.021 -0.138 0.641 -0.014 0.055 -0.015 -0.117 -0.014 0.642 -0.092 0.015 0.000 0.055 -0.092 0.570 0.147 -0.021 -0.015 0.015 0.147 0.642 ------------------------ ATOM 51 ------------------------ Tr[ns( 51)] (up, down, total) = 4.20662 3.06596 7.27258 Atomic magnetic moment for atom 51 = 1.14065 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): -0.475 0.616 0.114 0.618 0.001 -0.443 0.260 0.128 -0.624 0.575 -0.004 -0.514 0.477 0.419 0.577 0.616 0.475 0.618 -0.114 -0.002 0.447 0.253 -0.600 0.200 0.579 occupation matrix ns (before diag.): 0.788 -0.096 0.081 0.000 0.015 -0.096 0.877 0.035 0.039 0.035 0.081 0.035 0.877 0.063 0.035 0.000 0.039 0.063 0.788 -0.102 0.015 0.035 0.035 -0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.671 0.783 0.784 eigenvectors (columns): -0.552 0.522 0.001 -0.607 -0.236 -0.224 0.482 0.576 0.621 -0.006 0.529 -0.047 0.578 -0.314 -0.534 -0.521 -0.552 -0.000 0.235 -0.607 -0.306 -0.434 0.578 -0.304 0.539 occupation matrix ns (before diag.): 0.571 -0.138 0.117 0.000 0.021 -0.138 0.642 0.015 0.055 0.015 0.117 0.015 0.641 0.092 0.014 0.000 0.055 0.092 0.571 -0.147 0.021 0.015 0.014 -0.147 0.642 ------------------------ ATOM 52 ------------------------ Tr[ns( 52)] (up, down, total) = 4.20639 3.06666 7.27305 Atomic magnetic moment for atom 52 = 1.13973 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): 0.136 -0.766 0.401 -0.485 0.001 -0.272 0.436 0.555 -0.306 -0.578 -0.242 -0.453 -0.018 0.632 -0.580 -0.765 -0.136 -0.485 -0.400 0.004 -0.513 -0.017 0.544 0.334 0.574 occupation matrix ns (before diag.): 0.788 0.096 -0.081 -0.000 0.015 0.096 0.877 0.035 -0.038 -0.035 -0.081 0.035 0.877 -0.064 -0.035 -0.000 -0.038 -0.064 0.788 -0.102 0.015 -0.035 -0.035 -0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.672 0.783 0.783 eigenvectors (columns): 0.152 0.744 -0.004 -0.124 0.639 -0.292 -0.443 -0.581 0.116 0.605 -0.238 0.475 -0.574 0.470 -0.409 -0.744 0.152 0.000 -0.638 -0.125 -0.530 0.030 0.577 0.585 0.208 occupation matrix ns (before diag.): 0.571 0.138 -0.117 -0.000 0.022 0.138 0.642 0.015 -0.055 -0.015 -0.117 0.015 0.642 -0.092 -0.015 -0.000 -0.055 -0.092 0.570 -0.147 0.022 -0.015 -0.015 -0.147 0.642 ------------------------ ATOM 61 ------------------------ Tr[ns( 61)] (up, down, total) = 4.20639 3.06659 7.27297 Atomic magnetic moment for atom 61 = 1.13980 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): 0.773 -0.085 -0.564 0.277 -0.005 -0.494 -0.138 -0.419 0.472 -0.581 -0.367 0.359 -0.626 -0.131 0.572 -0.085 -0.773 -0.277 -0.564 -0.002 0.127 0.497 -0.192 -0.604 -0.579 occupation matrix ns (before diag.): 0.788 0.096 0.081 0.000 -0.015 0.096 0.877 -0.035 -0.038 0.035 0.081 -0.035 0.877 0.063 -0.035 0.000 -0.038 0.063 0.788 0.102 -0.015 0.035 -0.035 0.102 0.877 SPIN 2 eigenvalues: 0.414 0.415 0.671 0.783 0.783 eigenvectors (columns): 0.720 -0.240 0.001 0.634 -0.148 -0.406 0.344 0.579 0.507 -0.353 -0.500 -0.180 -0.577 0.562 0.261 0.240 0.720 -0.002 0.148 0.634 -0.094 -0.523 0.576 0.053 0.619 occupation matrix ns (before diag.): 0.571 0.138 0.117 -0.000 -0.021 0.138 0.641 -0.015 -0.055 0.015 0.117 -0.015 0.642 0.092 -0.015 -0.000 -0.055 0.092 0.571 0.147 -0.021 0.015 -0.015 0.147 0.642 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 4.20639 3.06659 7.27297 Atomic magnetic moment for atom 62 = 1.13980 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): 0.460 -0.627 0.042 -0.627 0.001 0.127 -0.497 0.192 0.604 0.579 0.494 -0.138 -0.419 0.472 -0.581 0.627 0.460 0.627 0.042 0.005 -0.367 -0.359 0.626 0.131 -0.572 occupation matrix ns (before diag.): 0.788 -0.095 -0.081 -0.000 -0.014 -0.095 0.877 -0.035 0.038 -0.035 -0.081 -0.035 0.877 -0.064 0.035 -0.000 0.038 -0.064 0.788 0.102 -0.014 -0.035 0.035 0.102 0.877 SPIN 2 eigenvalues: 0.414 0.415 0.671 0.783 0.783 eigenvectors (columns): -0.152 0.743 -0.002 -0.189 -0.623 0.094 0.523 -0.576 -0.053 0.619 -0.406 0.344 0.579 0.507 0.353 -0.744 -0.152 -0.000 -0.623 0.189 0.500 0.180 0.577 -0.562 0.261 occupation matrix ns (before diag.): 0.571 -0.138 -0.117 -0.000 -0.021 -0.138 0.642 -0.015 0.055 -0.015 -0.117 -0.015 0.641 -0.092 0.015 -0.000 0.055 -0.092 0.571 0.147 -0.021 -0.015 0.015 0.147 0.642 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 4.20630 3.06590 7.27221 Atomic magnetic moment for atom 63 = 1.14040 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): 0.768 -0.118 -0.179 0.603 0.006 0.442 -0.262 0.389 -0.493 -0.584 -0.447 -0.252 0.227 0.594 -0.576 0.118 0.769 0.603 0.179 -0.005 0.006 0.513 -0.634 -0.090 -0.571 occupation matrix ns (before diag.): 0.788 -0.096 0.081 0.000 0.014 -0.096 0.877 0.035 0.038 0.035 0.081 0.035 0.877 0.064 0.035 0.000 0.038 0.064 0.788 -0.102 0.014 0.035 0.035 -0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.671 0.783 0.783 eigenvectors (columns): 0.071 0.756 0.002 0.567 0.320 -0.151 0.510 0.575 -0.616 -0.083 -0.366 -0.385 0.579 0.234 0.573 0.756 -0.071 0.000 -0.320 0.567 0.516 -0.124 0.578 0.377 -0.492 occupation matrix ns (before diag.): 0.571 -0.138 0.117 0.000 0.021 -0.138 0.642 0.015 0.055 0.015 0.117 0.015 0.642 0.092 0.015 0.000 0.055 0.092 0.571 -0.147 0.021 0.015 0.015 -0.147 0.642 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 4.20636 3.06518 7.27153 Atomic magnetic moment for atom 64 = 1.14118 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): 0.741 -0.236 0.424 0.464 -0.003 -0.512 -0.038 0.227 0.595 0.576 0.289 -0.424 -0.622 -0.105 0.582 -0.236 -0.741 0.464 -0.424 -0.004 -0.223 -0.462 -0.408 0.490 -0.574 occupation matrix ns (before diag.): 0.788 0.096 -0.081 0.000 0.014 0.096 0.877 0.035 -0.039 -0.035 -0.081 0.035 0.877 -0.063 -0.035 0.000 -0.039 -0.063 0.788 -0.102 0.014 -0.035 -0.035 -0.102 0.877 SPIN 2 eigenvalues: 0.414 0.415 0.670 0.783 0.784 eigenvectors (columns): 0.297 0.698 -0.001 -0.311 0.573 -0.375 -0.377 -0.578 -0.073 0.614 -0.139 0.513 -0.578 0.569 -0.246 -0.699 0.297 0.001 -0.572 -0.311 -0.514 0.136 0.576 0.498 0.371 occupation matrix ns (before diag.): 0.571 0.138 -0.117 -0.000 0.022 0.138 0.641 0.014 -0.055 -0.014 -0.117 0.014 0.641 -0.092 -0.014 -0.000 -0.055 -0.092 0.571 -0.147 0.022 -0.014 -0.014 -0.147 0.641 ------------------------ ATOM 73 ------------------------ Tr[ns( 73)] (up, down, total) = 4.20639 3.06659 7.27297 Atomic magnetic moment for atom 73 = 1.13980 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): 0.773 -0.085 -0.564 0.277 -0.005 -0.494 -0.138 -0.419 0.472 -0.581 -0.367 0.359 -0.626 -0.131 0.572 -0.085 -0.773 -0.277 -0.564 -0.002 0.127 0.497 -0.192 -0.604 -0.579 occupation matrix ns (before diag.): 0.788 0.096 0.081 0.000 -0.015 0.096 0.877 -0.035 -0.038 0.035 0.081 -0.035 0.877 0.063 -0.035 0.000 -0.038 0.063 0.788 0.102 -0.015 0.035 -0.035 0.102 0.877 SPIN 2 eigenvalues: 0.414 0.415 0.671 0.783 0.783 eigenvectors (columns): 0.720 -0.240 0.001 0.634 -0.148 -0.406 0.344 0.579 0.507 -0.353 -0.500 -0.180 -0.577 0.562 0.261 0.240 0.720 -0.002 0.148 0.634 -0.094 -0.523 0.576 0.053 0.619 occupation matrix ns (before diag.): 0.571 0.138 0.117 -0.000 -0.021 0.138 0.641 -0.015 -0.055 0.015 0.117 -0.015 0.642 0.092 -0.015 -0.000 -0.055 0.092 0.571 0.147 -0.021 0.015 -0.015 0.147 0.642 ------------------------ ATOM 74 ------------------------ Tr[ns( 74)] (up, down, total) = 4.20630 3.06590 7.27221 Atomic magnetic moment for atom 74 = 1.14040 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): -0.487 0.606 0.432 0.457 0.001 -0.447 0.252 -0.227 -0.594 -0.576 -0.006 0.513 -0.634 -0.090 0.571 0.606 0.487 0.457 -0.432 0.008 -0.442 -0.262 0.389 -0.493 0.584 occupation matrix ns (before diag.): 0.788 -0.096 -0.081 0.000 -0.015 -0.096 0.877 -0.035 0.038 -0.035 -0.081 -0.035 0.877 -0.063 0.035 0.000 0.038 -0.063 0.788 0.102 -0.015 -0.035 0.035 0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.671 0.783 0.783 eigenvectors (columns): 0.690 -0.317 0.001 -0.006 -0.651 0.366 -0.385 -0.579 0.234 0.573 0.516 0.124 0.578 -0.377 0.492 0.317 0.690 -0.001 0.651 -0.006 -0.151 -0.510 0.575 0.616 0.083 occupation matrix ns (before diag.): 0.571 -0.138 -0.117 0.000 -0.021 -0.138 0.642 -0.015 0.055 -0.015 -0.117 -0.015 0.642 -0.092 0.015 0.000 0.055 -0.092 0.571 0.147 -0.021 -0.015 0.015 0.147 0.642 ------------------------ ATOM 75 ------------------------ Tr[ns( 75)] (up, down, total) = 4.20639 3.06659 7.27297 Atomic magnetic moment for atom 75 = 1.13980 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): 0.313 -0.712 -0.522 -0.350 0.004 0.367 -0.359 0.626 0.131 0.572 0.127 0.497 -0.192 -0.604 0.579 -0.712 -0.313 0.350 -0.522 -0.003 -0.494 -0.138 -0.419 0.472 0.581 occupation matrix ns (before diag.): 0.788 -0.096 0.081 0.000 0.015 -0.096 0.877 0.035 0.038 0.035 0.081 0.035 0.877 0.064 0.035 0.000 0.038 0.064 0.788 -0.102 0.015 0.035 0.035 -0.102 0.877 SPIN 2 eigenvalues: 0.414 0.415 0.671 0.783 0.783 eigenvectors (columns): -0.568 0.503 -0.001 -0.445 0.475 -0.500 0.180 0.577 0.562 -0.261 0.094 -0.523 0.576 -0.053 0.619 0.504 0.568 -0.002 0.475 0.445 0.406 0.344 0.579 -0.507 -0.353 occupation matrix ns (before diag.): 0.571 -0.138 0.117 0.000 0.021 -0.138 0.642 0.015 0.055 0.015 0.117 0.015 0.642 0.092 0.015 0.000 0.055 0.092 0.571 -0.147 0.021 0.015 0.015 -0.147 0.641 ------------------------ ATOM 76 ------------------------ Tr[ns( 76)] (up, down, total) = 4.20636 3.06518 7.27153 Atomic magnetic moment for atom 76 = 1.14118 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): 0.166 -0.760 0.614 -0.135 0.005 -0.289 0.424 0.622 0.105 0.582 -0.223 -0.462 -0.408 0.490 0.574 -0.760 -0.166 -0.135 -0.614 -0.001 -0.512 -0.038 0.227 0.595 -0.576 occupation matrix ns (before diag.): 0.788 0.095 -0.081 0.000 0.014 0.095 0.877 0.035 -0.039 -0.035 -0.081 0.035 0.877 -0.064 -0.035 0.000 -0.039 -0.064 0.788 -0.102 0.014 -0.035 -0.035 -0.102 0.877 SPIN 2 eigenvalues: 0.414 0.415 0.670 0.783 0.784 eigenvectors (columns): -0.457 0.607 -0.001 -0.650 -0.017 0.139 -0.513 -0.578 -0.569 -0.246 -0.514 0.136 -0.576 0.498 -0.371 -0.606 -0.456 -0.001 -0.017 0.651 -0.375 -0.377 0.578 -0.073 -0.614 occupation matrix ns (before diag.): 0.570 0.138 -0.117 -0.000 0.021 0.138 0.641 0.014 -0.055 -0.014 -0.117 0.014 0.641 -0.092 -0.014 -0.000 -0.055 -0.092 0.571 -0.147 0.021 -0.014 -0.014 -0.147 0.641 ------------------------ ATOM 85 ------------------------ Tr[ns( 85)] (up, down, total) = 4.20606 3.06527 7.27133 Atomic magnetic moment for atom 85 = 1.14078 SPIN 1 eigenvalues: 0.685 0.686 0.944 0.944 0.947 eigenvectors (columns): -0.255 0.734 0.077 -0.624 -0.005 0.338 -0.387 0.312 -0.550 -0.580 -0.166 -0.486 -0.331 -0.549 0.570 0.734 0.255 -0.624 -0.077 -0.005 -0.504 -0.099 -0.631 0.016 -0.582 occupation matrix ns (before diag.): 0.788 0.096 0.081 0.000 -0.015 0.096 0.877 -0.035 -0.039 0.035 0.081 -0.035 0.877 0.064 -0.035 0.000 -0.039 0.064 0.788 0.102 -0.015 0.035 -0.035 0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.670 0.783 0.783 eigenvectors (columns): 0.566 -0.506 -0.001 -0.205 0.618 -0.236 0.476 -0.578 0.037 0.618 -0.530 0.033 0.577 -0.517 0.342 0.506 0.565 0.000 -0.618 -0.206 -0.295 -0.443 -0.577 -0.554 -0.278 occupation matrix ns (before diag.): 0.571 0.138 0.117 -0.000 -0.021 0.138 0.641 -0.014 -0.055 0.014 0.117 -0.014 0.641 0.092 -0.015 -0.000 -0.055 0.092 0.571 0.147 -0.021 0.014 -0.015 0.147 0.641 ------------------------ ATOM 86 ------------------------ Tr[ns( 86)] (up, down, total) = 4.20606 3.06527 7.27133 Atomic magnetic moment for atom 86 = 1.14078 SPIN 1 eigenvalues: 0.685 0.686 0.944 0.944 0.947 eigenvectors (columns): -0.764 0.146 0.579 0.245 -0.002 -0.504 -0.099 -0.631 -0.016 0.582 -0.338 0.387 -0.312 -0.550 -0.580 0.146 0.764 -0.245 0.579 0.007 -0.166 -0.486 -0.331 0.549 -0.570 occupation matrix ns (before diag.): 0.788 -0.096 -0.081 0.000 -0.014 -0.096 0.877 -0.035 0.038 -0.035 -0.081 -0.035 0.877 -0.064 0.035 0.000 0.038 -0.064 0.788 0.102 -0.014 -0.035 0.035 0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.670 0.783 0.783 eigenvectors (columns): 0.155 0.743 -0.001 -0.433 0.487 0.295 0.443 -0.577 0.554 -0.278 -0.236 0.476 0.578 0.037 -0.618 -0.743 0.156 -0.001 0.487 0.432 0.530 -0.033 0.577 0.517 0.342 occupation matrix ns (before diag.): 0.571 -0.138 -0.117 -0.000 -0.021 -0.138 0.641 -0.014 0.055 -0.015 -0.117 -0.014 0.641 -0.092 0.014 -0.000 0.055 -0.092 0.571 0.147 -0.021 -0.015 0.014 0.147 0.641 ------------------------ ATOM 87 ------------------------ Tr[ns( 87)] (up, down, total) = 4.20606 3.06527 7.27133 Atomic magnetic moment for atom 87 = 1.14078 SPIN 1 eigenvalues: 0.685 0.686 0.944 0.944 0.947 eigenvectors (columns): -0.508 0.588 0.502 -0.379 -0.007 -0.166 0.486 -0.331 0.549 -0.570 0.504 -0.099 0.631 0.016 -0.582 -0.588 -0.508 0.379 0.502 0.002 -0.338 -0.387 -0.312 -0.550 -0.580 occupation matrix ns (before diag.): 0.788 -0.096 0.081 -0.000 0.014 -0.096 0.877 0.035 0.038 0.035 0.081 0.035 0.877 0.064 0.035 -0.000 0.038 0.064 0.788 -0.102 0.014 0.035 0.035 -0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.670 0.783 0.783 eigenvectors (columns): -0.721 0.236 -0.000 0.638 0.131 -0.530 -0.033 -0.577 -0.517 -0.342 0.295 -0.443 -0.577 0.554 -0.278 0.237 0.721 0.001 0.131 -0.638 0.236 0.476 -0.578 -0.037 0.618 occupation matrix ns (before diag.): 0.571 -0.138 0.117 0.000 0.021 -0.138 0.641 0.015 0.055 0.014 0.117 0.015 0.641 0.092 0.014 0.000 0.055 0.092 0.571 -0.147 0.021 0.014 0.014 -0.147 0.641 ------------------------ ATOM 88 ------------------------ Tr[ns( 88)] (up, down, total) = 4.20645 3.06662 7.27307 Atomic magnetic moment for atom 88 = 1.13983 SPIN 1 eigenvalues: 0.686 0.686 0.944 0.944 0.947 eigenvectors (columns): 0.073 -0.774 0.536 0.329 0.000 0.147 0.492 0.378 0.510 -0.577 0.353 -0.373 -0.631 0.072 -0.577 0.774 0.073 0.329 -0.536 -0.000 0.500 0.119 -0.253 0.582 0.577 occupation matrix ns (before diag.): 0.788 0.096 -0.081 -0.000 0.014 0.096 0.877 0.035 -0.038 -0.035 -0.081 0.035 0.877 -0.063 -0.035 -0.000 -0.038 -0.063 0.788 -0.102 0.014 -0.035 -0.035 -0.102 0.877 SPIN 2 eigenvalues: 0.414 0.414 0.672 0.783 0.783 eigenvectors (columns): -0.035 0.758 -0.000 0.541 -0.362 -0.175 -0.502 0.577 0.350 -0.511 -0.348 0.402 0.577 -0.618 -0.048 -0.758 -0.035 0.000 0.362 0.541 -0.522 -0.100 -0.577 -0.268 -0.559 occupation matrix ns (before diag.): 0.571 0.138 -0.117 -0.000 0.021 0.138 0.642 0.015 -0.055 -0.015 -0.117 0.015 0.642 -0.092 -0.015 -0.000 -0.055 -0.092 0.571 -0.147 0.021 -0.015 -0.015 -0.147 0.642 Number of occupied Hubbard levels = 232.7118 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.80E-04, avg # of iterations = 4.1 total cpu time spent up to now is 3653.5 secs total energy = -3296.43771423 Ry estimated scf accuracy < 3.41769538 Ry total magnetization = 27.64 Bohr mag/cell absolute magnetization = 49.19 Bohr mag/cell iteration # 2 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 5.34E-04, avg # of iterations = 6.5 total cpu time spent up to now is 5224.6 secs total energy = -3297.63994592 Ry estimated scf accuracy < 8.25125590 Ry total magnetization = 2.09 Bohr mag/cell absolute magnetization = 24.37 Bohr mag/cell iteration # 3 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 5.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 6450.1 secs total energy = -3298.52387130 Ry estimated scf accuracy < 1.56565776 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 22.89 Bohr mag/cell iteration # 4 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 1.1 total cpu time spent up to now is 7463.4 secs total energy = -3298.87439667 Ry estimated scf accuracy < 0.99349958 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 20.86 Bohr mag/cell iteration # 5 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 2.2 total cpu time spent up to now is 8621.9 secs total energy = -3298.96269933 Ry estimated scf accuracy < 0.52489732 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 12.38 Bohr mag/cell iteration # 6 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 8.20E-05, avg # of iterations = 2.1 total cpu time spent up to now is 9743.7 secs total energy = -3299.02074162 Ry estimated scf accuracy < 0.09886609 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 11.06 Bohr mag/cell iteration # 7 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 10.2 total cpu time spent up to now is 11251.9 secs total energy = -3299.04834161 Ry estimated scf accuracy < 0.04907644 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 8.08 Bohr mag/cell iteration # 8 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.67E-06, avg # of iterations = 3.2 total cpu time spent up to now is 12458.7 secs total energy = -3299.06961322 Ry estimated scf accuracy < 0.03845682 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.15 Bohr mag/cell iteration # 9 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.01E-06, avg # of iterations = 6.2 total cpu time spent up to now is 13838.6 secs total energy = -3299.08187322 Ry estimated scf accuracy < 0.05342076 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.96 Bohr mag/cell iteration # 10 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.01E-06, avg # of iterations = 2.2 total cpu time spent up to now is 14967.6 secs total energy = -3299.08200622 Ry estimated scf accuracy < 0.03816219 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 3.64 Bohr mag/cell iteration # 11 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 5.96E-06, avg # of iterations = 3.1 total cpu time spent up to now is 16197.7 secs total energy = -3299.08921315 Ry estimated scf accuracy < 0.00334276 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 1.29 Bohr mag/cell iteration # 12 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 5.22E-07, avg # of iterations = 8.6 total cpu time spent up to now is 17925.7 secs total energy = -3299.09044484 Ry estimated scf accuracy < 0.00211776 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.88 Bohr mag/cell iteration # 13 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 5.1 total cpu time spent up to now is 19182.1 secs total energy = -3299.09079985 Ry estimated scf accuracy < 0.00189151 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.73 Bohr mag/cell iteration # 14 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 1.9 total cpu time spent up to now is 20278.7 secs total energy = -3299.09098018 Ry estimated scf accuracy < 0.00064132 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.66 Bohr mag/cell iteration # 15 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-07, avg # of iterations = 5.9 total cpu time spent up to now is 21607.9 secs total energy = -3299.09112744 Ry estimated scf accuracy < 0.00033633 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.29 Bohr mag/cell iteration # 16 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 5.26E-08, avg # of iterations = 5.8 total cpu time spent up to now is 23019.3 secs total energy = -3299.09126096 Ry estimated scf accuracy < 0.00010861 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.07 Bohr mag/cell iteration # 17 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 3.2 total cpu time spent up to now is 24269.2 secs total energy = -3299.09127276 Ry estimated scf accuracy < 0.00013730 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.07 Bohr mag/cell iteration # 18 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.086) charge= 6.1273 magn= -0.0003 atom 2 (R=0.086) charge= 6.1273 magn= -0.0003 atom 3 (R=0.086) charge= 6.1273 magn= -0.0003 atom 4 (R=0.086) charge= 6.1273 magn= 0.0002 atom 5 (R=0.084) charge= 3.5019 magn= -0.0001 atom 6 (R=0.084) charge= 3.5019 magn= -0.0001 atom 7 (R=0.084) charge= 3.5019 magn= -0.0001 atom 8 (R=0.084) charge= 3.5012 magn= -0.0001 atom 9 (R=0.084) charge= 3.5019 magn= -0.0001 atom 10 (R=0.084) charge= 3.5016 magn= -0.0001 atom 11 (R=0.084) charge= 3.5016 magn= -0.0001 atom 12 (R=0.084) charge= 3.5016 magn= -0.0001 atom 13 (R=0.086) charge= 6.1275 magn= 0.0009 atom 14 (R=0.086) charge= 6.1272 magn= -0.0001 atom 15 (R=0.086) charge= 6.1275 magn= 0.0009 atom 16 (R=0.086) charge= 6.1271 magn= -0.0005 atom 17 (R=0.084) charge= 3.5019 magn= -0.0002 atom 18 (R=0.084) charge= 3.5017 magn= -0.0002 atom 19 (R=0.084) charge= 3.5016 magn= -0.0002 atom 20 (R=0.084) charge= 3.5017 magn= -0.0002 atom 21 (R=0.084) charge= 3.5019 magn= -0.0002 atom 22 (R=0.084) charge= 3.5020 magn= -0.0002 atom 23 (R=0.084) charge= 3.5020 magn= -0.0002 atom 24 (R=0.084) charge= 3.5012 magn= -0.0002 atom 25 (R=0.086) charge= 6.1275 magn= 0.0009 atom 26 (R=0.086) charge= 6.1275 magn= 0.0009 atom 27 (R=0.086) charge= 6.1272 magn= -0.0001 atom 28 (R=0.086) charge= 6.1271 magn= -0.0005 atom 29 (R=0.084) charge= 3.5016 magn= -0.0002 atom 30 (R=0.084) charge= 3.5019 magn= -0.0002 atom 31 (R=0.084) charge= 3.5017 magn= -0.0002 atom 32 (R=0.084) charge= 3.5017 magn= -0.0002 atom 33 (R=0.084) charge= 3.5019 magn= -0.0002 atom 34 (R=0.084) charge= 3.5020 magn= -0.0002 atom 35 (R=0.084) charge= 3.5012 magn= -0.0002 atom 36 (R=0.084) charge= 3.5020 magn= -0.0002 atom 37 (R=0.086) charge= 6.1273 magn= -0.0003 atom 38 (R=0.086) charge= 6.1271 magn= 0.0003 atom 39 (R=0.086) charge= 6.1271 magn= 0.0003 atom 40 (R=0.086) charge= 6.1270 magn= -0.0002 atom 41 (R=0.084) charge= 3.5020 magn= -0.0002 atom 42 (R=0.084) charge= 3.5020 magn= -0.0002 atom 43 (R=0.084) charge= 3.5012 magn= -0.0002 atom 44 (R=0.084) charge= 3.5019 magn= -0.0002 atom 45 (R=0.084) charge= 3.5017 magn= -0.0002 atom 46 (R=0.084) charge= 3.5019 magn= -0.0002 atom 47 (R=0.084) charge= 3.5016 magn= -0.0002 atom 48 (R=0.084) charge= 3.5017 magn= -0.0002 atom 49 (R=0.086) charge= 6.1272 magn= -0.0001 atom 50 (R=0.086) charge= 6.1275 magn= 0.0009 atom 51 (R=0.086) charge= 6.1275 magn= 0.0009 atom 52 (R=0.086) charge= 6.1271 magn= -0.0005 atom 53 (R=0.084) charge= 3.5017 magn= -0.0002 atom 54 (R=0.084) charge= 3.5016 magn= -0.0002 atom 55 (R=0.084) charge= 3.5019 magn= -0.0002 atom 56 (R=0.084) charge= 3.5017 magn= -0.0002 atom 57 (R=0.084) charge= 3.5019 magn= -0.0002 atom 58 (R=0.084) charge= 3.5012 magn= -0.0002 atom 59 (R=0.084) charge= 3.5020 magn= -0.0002 atom 60 (R=0.084) charge= 3.5020 magn= -0.0002 atom 61 (R=0.086) charge= 6.1271 magn= 0.0003 atom 62 (R=0.086) charge= 6.1271 magn= 0.0003 atom 63 (R=0.086) charge= 6.1273 magn= -0.0003 atom 64 (R=0.086) charge= 6.1270 magn= -0.0002 atom 65 (R=0.084) charge= 3.5020 magn= -0.0002 atom 66 (R=0.084) charge= 3.5012 magn= -0.0002 atom 67 (R=0.084) charge= 3.5020 magn= -0.0002 atom 68 (R=0.084) charge= 3.5019 magn= -0.0002 atom 69 (R=0.084) charge= 3.5017 magn= -0.0002 atom 70 (R=0.084) charge= 3.5017 magn= -0.0002 atom 71 (R=0.084) charge= 3.5019 magn= -0.0002 atom 72 (R=0.084) charge= 3.5016 magn= -0.0002 atom 73 (R=0.086) charge= 6.1271 magn= 0.0003 atom 74 (R=0.086) charge= 6.1273 magn= -0.0003 atom 75 (R=0.086) charge= 6.1271 magn= 0.0003 atom 76 (R=0.086) charge= 6.1270 magn= -0.0002 atom 77 (R=0.084) charge= 3.5012 magn= -0.0002 atom 78 (R=0.084) charge= 3.5020 magn= -0.0002 atom 79 (R=0.084) charge= 3.5020 magn= -0.0002 atom 80 (R=0.084) charge= 3.5019 magn= -0.0002 atom 81 (R=0.084) charge= 3.5017 magn= -0.0002 atom 82 (R=0.084) charge= 3.5016 magn= -0.0002 atom 83 (R=0.084) charge= 3.5017 magn= -0.0002 atom 84 (R=0.084) charge= 3.5019 magn= -0.0002 atom 85 (R=0.086) charge= 6.1272 magn= -0.0001 atom 86 (R=0.086) charge= 6.1272 magn= -0.0001 atom 87 (R=0.086) charge= 6.1272 magn= -0.0001 atom 88 (R=0.086) charge= 6.1285 magn= 0.0010 atom 89 (R=0.084) charge= 3.5016 magn= -0.0001 atom 90 (R=0.084) charge= 3.5016 magn= -0.0001 atom 91 (R=0.084) charge= 3.5016 magn= -0.0001 atom 92 (R=0.084) charge= 3.5019 magn= -0.0001 atom 93 (R=0.084) charge= 3.5012 magn= -0.0001 atom 94 (R=0.084) charge= 3.5019 magn= -0.0001 atom 95 (R=0.084) charge= 3.5019 magn= -0.0001 atom 96 (R=0.084) charge= 3.5019 magn= -0.0001 total cpu time spent up to now is 25392.2 secs End of self-consistent calculation =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 3.52861 3.52876 7.05737 Atomic magnetic moment for atom 1 = -0.00015 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.566 -0.506 -0.265 -0.594 0.000 -0.264 0.461 -0.418 -0.458 -0.577 -0.531 0.002 0.187 -0.591 0.577 0.506 0.566 0.594 -0.265 0.000 -0.267 -0.459 0.606 -0.134 -0.577 occupation matrix ns (before diag.): 0.614 0.184 0.145 -0.000 -0.039 0.184 0.767 -0.078 -0.061 0.078 0.145 -0.078 0.767 0.129 -0.078 -0.000 -0.061 0.129 0.614 0.190 -0.039 0.078 -0.078 0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.263 -0.713 0.586 0.280 -0.000 -0.017 0.530 0.447 0.430 -0.577 -0.468 0.250 0.596 -0.172 0.577 0.713 0.263 0.280 -0.586 -0.000 -0.451 -0.280 0.149 -0.602 -0.577 occupation matrix ns (before diag.): 0.614 0.184 0.145 0.000 -0.039 0.184 0.767 -0.078 -0.061 0.078 0.145 -0.078 0.767 0.129 -0.078 0.000 -0.061 0.129 0.614 0.190 -0.039 0.078 -0.078 0.190 0.767 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 3.52861 3.52876 7.05737 Atomic magnetic moment for atom 2 = -0.00015 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.155 0.744 -0.647 0.068 -0.000 0.267 0.459 0.606 0.134 -0.577 -0.264 0.461 0.418 -0.458 0.577 -0.744 0.155 0.068 0.647 0.000 0.531 -0.002 0.187 0.591 0.577 occupation matrix ns (before diag.): 0.614 -0.184 -0.145 0.000 -0.039 -0.184 0.767 -0.078 0.061 -0.078 -0.145 -0.078 0.767 -0.129 0.078 0.000 0.061 -0.129 0.614 0.190 -0.039 -0.078 0.078 0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.486 0.585 -0.051 0.648 -0.000 -0.451 0.280 -0.149 -0.602 -0.577 0.017 0.530 0.447 -0.430 0.577 0.585 0.486 -0.648 -0.051 -0.000 -0.468 -0.250 -0.596 -0.172 0.577 occupation matrix ns (before diag.): 0.614 -0.184 -0.145 -0.000 -0.039 -0.184 0.767 -0.078 0.061 -0.078 -0.145 -0.078 0.767 -0.129 0.078 -0.000 0.061 -0.129 0.614 0.190 -0.039 -0.078 0.078 0.190 0.767 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 3.52861 3.52876 7.05737 Atomic magnetic moment for atom 3 = -0.00015 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.722 -0.237 -0.382 -0.526 0.000 0.531 0.002 0.187 0.591 -0.577 -0.267 0.459 -0.606 -0.134 -0.577 -0.237 -0.722 -0.526 0.382 -0.000 -0.264 -0.461 0.418 -0.458 -0.577 occupation matrix ns (before diag.): 0.614 -0.184 0.145 0.000 0.039 -0.184 0.767 0.078 0.061 0.078 0.145 0.078 0.767 0.129 0.078 0.000 0.061 0.129 0.614 -0.190 0.039 0.078 0.078 -0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.749 0.129 0.536 -0.368 0.000 0.468 0.250 -0.596 0.172 0.577 -0.451 0.280 0.149 -0.602 0.577 0.129 -0.749 -0.368 -0.535 -0.000 -0.017 -0.530 0.447 0.430 0.577 occupation matrix ns (before diag.): 0.614 -0.184 0.145 -0.000 0.039 -0.184 0.767 0.078 0.061 0.078 0.145 0.078 0.767 0.129 0.078 -0.000 0.061 0.129 0.614 -0.190 0.039 0.078 0.078 -0.190 0.767 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 3.52893 3.52863 7.05756 Atomic magnetic moment for atom 4 = 0.00030 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.007 -0.760 -0.522 -0.388 0.000 0.163 0.505 -0.356 -0.508 -0.577 0.356 -0.394 0.618 -0.054 -0.577 0.760 0.007 -0.388 0.522 -0.000 0.519 0.111 0.262 -0.562 0.577 occupation matrix ns (before diag.): 0.615 0.184 -0.145 -0.000 0.039 0.184 0.767 0.078 -0.061 -0.078 -0.145 0.078 0.767 -0.129 -0.078 -0.000 -0.061 -0.129 0.615 -0.190 0.039 -0.078 -0.078 -0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.052 -0.758 -0.552 -0.342 0.000 0.133 0.514 -0.398 -0.477 -0.577 0.379 -0.372 0.612 -0.106 -0.577 0.758 0.052 -0.342 0.552 -0.000 0.511 0.142 0.214 -0.583 0.577 occupation matrix ns (before diag.): 0.614 0.184 -0.145 -0.000 0.039 0.184 0.767 0.078 -0.061 -0.078 -0.145 0.078 0.767 -0.129 -0.078 -0.000 -0.061 -0.129 0.614 -0.190 0.039 -0.078 -0.078 -0.190 0.767 ------------------------ ATOM 13 ------------------------ Tr[ns( 13)] (up, down, total) = 3.52930 3.52830 7.05760 Atomic magnetic moment for atom 13 = 0.00100 SPIN 1 eigenvalues: 0.412 0.412 0.892 0.892 0.923 eigenvectors (columns): 0.451 -0.611 -0.192 0.621 0.000 -0.434 0.306 -0.361 0.505 -0.577 0.048 0.529 0.256 0.565 0.578 -0.611 -0.451 0.621 0.192 0.000 0.482 0.223 0.617 0.061 -0.577 occupation matrix ns (before diag.): 0.615 0.184 0.145 0.000 -0.039 0.184 0.767 -0.078 -0.061 0.078 0.145 -0.078 0.767 0.128 -0.078 0.000 -0.061 0.128 0.615 0.190 -0.039 0.078 -0.078 0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.729 -0.214 0.095 0.643 -0.000 -0.436 0.302 0.280 0.554 -0.577 -0.480 -0.227 -0.340 0.519 0.577 0.214 0.729 -0.643 0.095 -0.000 -0.044 -0.529 -0.620 -0.035 -0.577 occupation matrix ns (before diag.): 0.614 0.184 0.145 0.000 -0.039 0.184 0.767 -0.078 -0.061 0.078 0.145 -0.078 0.767 0.129 -0.078 0.000 -0.061 0.129 0.614 0.190 -0.039 0.078 -0.078 0.190 0.767 ------------------------ ATOM 14 ------------------------ Tr[ns( 14)] (up, down, total) = 3.52865 3.52863 7.05728 Atomic magnetic moment for atom 14 = 0.00002 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.632 0.421 -0.137 0.636 0.000 -0.326 0.419 0.316 -0.534 -0.577 -0.526 -0.073 -0.304 -0.541 0.577 -0.421 -0.632 0.636 0.137 0.000 0.200 0.492 0.620 0.007 0.577 occupation matrix ns (before diag.): 0.614 -0.184 -0.145 -0.000 -0.039 -0.184 0.767 -0.078 0.061 -0.078 -0.145 -0.078 0.767 -0.129 0.078 -0.000 0.061 -0.129 0.614 0.190 -0.039 -0.078 0.078 0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.090 -0.755 -0.100 -0.642 -0.000 -0.226 -0.480 -0.103 0.612 -0.577 0.303 -0.436 0.479 0.395 0.577 0.755 -0.090 -0.642 0.100 -0.000 -0.529 -0.045 -0.581 0.217 0.577 occupation matrix ns (before diag.): 0.614 -0.184 -0.145 -0.000 -0.039 -0.184 0.767 -0.078 0.061 -0.078 -0.145 -0.078 0.767 -0.129 0.078 -0.000 0.061 -0.129 0.614 0.190 -0.039 -0.078 0.078 0.190 0.767 ------------------------ ATOM 15 ------------------------ Tr[ns( 15)] (up, down, total) = 3.52930 3.52830 7.05760 Atomic magnetic moment for atom 15 = 0.00100 SPIN 1 eigenvalues: 0.412 0.412 0.892 0.892 0.923 eigenvectors (columns): 0.304 -0.696 -0.442 0.477 0.000 0.048 -0.529 0.256 -0.565 -0.578 -0.482 0.223 -0.617 0.061 -0.577 0.696 0.304 -0.477 -0.442 -0.000 0.434 0.306 0.361 0.505 -0.577 occupation matrix ns (before diag.): 0.615 -0.184 0.145 0.000 0.039 -0.184 0.767 0.078 0.061 0.078 0.145 0.078 0.767 0.128 0.078 0.000 0.061 0.128 0.615 -0.190 0.039 0.078 0.078 -0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.550 0.525 -0.509 -0.403 -0.000 -0.480 0.227 0.340 0.519 -0.577 0.044 -0.529 -0.620 0.035 -0.577 0.525 0.550 -0.403 0.509 -0.000 0.436 0.302 0.280 -0.554 -0.577 occupation matrix ns (before diag.): 0.614 -0.184 0.145 -0.000 0.039 -0.184 0.767 0.078 0.061 0.078 0.145 0.078 0.767 0.129 0.078 -0.000 0.061 0.129 0.614 -0.190 0.039 0.078 0.078 -0.190 0.767 ------------------------ ATOM 16 ------------------------ Tr[ns( 16)] (up, down, total) = 3.52851 3.52885 7.05735 Atomic magnetic moment for atom 16 = -0.00034 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.558 -0.515 -0.555 0.338 -0.000 -0.256 0.465 -0.605 0.139 -0.577 0.531 -0.010 0.182 -0.593 -0.577 0.515 0.558 0.338 0.555 -0.000 0.274 0.454 -0.422 -0.454 0.577 occupation matrix ns (before diag.): 0.614 0.184 -0.145 0.000 0.039 0.184 0.767 0.078 -0.061 -0.078 -0.145 0.078 0.767 -0.129 -0.078 0.000 -0.061 -0.129 0.614 -0.190 0.039 -0.078 -0.078 -0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.566 0.507 0.303 0.575 0.000 0.487 -0.211 0.101 0.612 -0.577 -0.060 0.527 -0.581 -0.218 -0.577 0.507 0.566 0.575 -0.303 0.000 0.426 0.316 -0.480 0.394 0.577 occupation matrix ns (before diag.): 0.614 0.184 -0.145 -0.000 0.039 0.184 0.767 0.078 -0.061 -0.078 -0.145 0.078 0.767 -0.129 -0.078 -0.000 -0.061 -0.129 0.614 -0.190 0.039 -0.078 -0.078 -0.190 0.767 ------------------------ ATOM 25 ------------------------ Tr[ns( 25)] (up, down, total) = 3.52930 3.52830 7.05760 Atomic magnetic moment for atom 25 = 0.00100 SPIN 1 eigenvalues: 0.412 0.412 0.892 0.892 0.923 eigenvectors (columns): 0.451 -0.611 -0.192 0.621 0.000 -0.434 0.306 -0.361 0.505 -0.577 0.048 0.529 0.256 0.565 0.578 -0.611 -0.451 0.621 0.192 0.000 0.482 0.223 0.617 0.061 -0.577 occupation matrix ns (before diag.): 0.615 0.184 0.145 0.000 -0.039 0.184 0.767 -0.078 -0.061 0.078 0.145 -0.078 0.767 0.128 -0.078 0.000 -0.061 0.128 0.615 0.190 -0.039 0.078 -0.078 0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.729 -0.214 0.095 0.643 -0.000 -0.436 0.302 0.280 0.554 -0.577 -0.480 -0.227 -0.340 0.519 0.577 0.214 0.729 -0.643 0.095 -0.000 -0.044 -0.529 -0.620 -0.035 -0.577 occupation matrix ns (before diag.): 0.614 0.184 0.145 0.000 -0.039 0.184 0.767 -0.078 -0.061 0.078 0.145 -0.078 0.767 0.129 -0.078 0.000 -0.061 0.129 0.614 0.190 -0.039 0.078 -0.078 0.190 0.767 ------------------------ ATOM 26 ------------------------ Tr[ns( 26)] (up, down, total) = 3.52930 3.52830 7.05760 Atomic magnetic moment for atom 26 = 0.00100 SPIN 1 eigenvalues: 0.412 0.412 0.892 0.892 0.923 eigenvectors (columns): -0.755 -0.085 -0.634 0.145 0.000 -0.482 -0.223 0.617 0.061 -0.577 -0.434 0.306 0.361 -0.505 0.577 -0.085 0.755 0.145 0.634 0.000 -0.048 -0.529 0.256 0.565 0.578 occupation matrix ns (before diag.): 0.615 -0.184 -0.145 -0.000 -0.039 -0.184 0.767 -0.078 0.061 -0.078 -0.145 -0.078 0.767 -0.128 0.078 -0.000 0.061 -0.128 0.615 0.190 -0.039 -0.078 0.078 0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.180 0.739 -0.604 -0.239 0.000 0.044 0.529 0.620 0.035 -0.577 -0.436 0.302 0.280 0.554 0.577 -0.739 -0.180 0.239 -0.604 -0.000 0.480 0.227 0.340 -0.519 0.577 occupation matrix ns (before diag.): 0.614 -0.184 -0.145 0.000 -0.039 -0.184 0.767 -0.078 0.061 -0.078 -0.145 -0.078 0.767 -0.129 0.078 0.000 0.061 -0.129 0.614 0.190 -0.039 -0.078 0.078 0.190 0.767 ------------------------ ATOM 27 ------------------------ Tr[ns( 27)] (up, down, total) = 3.52865 3.52863 7.05728 Atomic magnetic moment for atom 27 = 0.00002 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.048 0.758 -0.619 -0.199 0.000 0.200 0.492 0.620 -0.007 -0.577 0.326 -0.419 -0.316 -0.534 -0.577 -0.758 0.048 0.199 -0.619 -0.000 -0.526 -0.073 -0.304 0.541 -0.577 occupation matrix ns (before diag.): 0.614 -0.184 0.145 0.000 0.039 -0.184 0.767 0.078 0.061 0.078 0.145 0.078 0.767 0.129 0.078 0.000 0.061 0.129 0.614 -0.190 0.039 0.078 0.078 -0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.699 0.300 0.506 0.408 -0.000 -0.529 0.045 -0.581 -0.217 -0.577 0.226 -0.480 0.103 0.612 -0.577 0.300 0.699 -0.408 0.506 0.000 0.303 0.436 0.479 -0.395 -0.577 occupation matrix ns (before diag.): 0.614 -0.184 0.145 0.000 0.039 -0.184 0.767 0.078 0.061 0.078 0.145 0.078 0.767 0.129 0.078 0.000 0.061 0.129 0.614 -0.190 0.039 0.078 0.078 -0.190 0.767 ------------------------ ATOM 28 ------------------------ Tr[ns( 28)] (up, down, total) = 3.52851 3.52885 7.05735 Atomic magnetic moment for atom 28 = -0.00034 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.167 0.741 -0.571 0.312 -0.000 0.274 -0.454 -0.422 0.454 -0.577 0.256 0.465 0.605 0.139 -0.577 0.741 0.167 -0.312 -0.571 0.000 0.531 0.010 0.182 0.593 0.577 occupation matrix ns (before diag.): 0.614 0.184 -0.145 0.000 0.039 0.184 0.767 0.078 -0.061 -0.078 -0.145 0.078 0.767 -0.129 -0.078 0.000 -0.061 -0.129 0.614 -0.190 0.039 -0.078 -0.078 -0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.722 -0.237 -0.346 -0.550 0.000 -0.426 0.316 -0.480 -0.394 -0.577 0.487 0.211 -0.101 0.612 -0.577 0.237 0.722 0.550 -0.346 -0.000 0.060 0.527 -0.581 0.218 0.577 occupation matrix ns (before diag.): 0.614 0.184 -0.145 -0.000 0.039 0.184 0.767 0.078 -0.061 -0.078 -0.145 0.078 0.767 -0.129 -0.078 -0.000 -0.061 -0.129 0.614 -0.190 0.039 -0.078 -0.078 -0.190 0.767 ------------------------ ATOM 37 ------------------------ Tr[ns( 37)] (up, down, total) = 3.52861 3.52876 7.05737 Atomic magnetic moment for atom 37 = -0.00015 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.566 -0.506 -0.265 -0.594 0.000 -0.264 0.461 -0.418 -0.458 -0.577 -0.531 0.002 0.187 -0.591 0.577 0.506 0.566 0.594 -0.265 0.000 -0.267 -0.459 0.606 -0.134 -0.577 occupation matrix ns (before diag.): 0.614 0.184 0.145 -0.000 -0.039 0.184 0.767 -0.078 -0.061 0.078 0.145 -0.078 0.767 0.129 -0.078 -0.000 -0.061 0.129 0.614 0.190 -0.039 0.078 -0.078 0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.263 -0.713 0.586 0.280 -0.000 -0.017 0.530 0.447 0.430 -0.577 -0.468 0.250 0.596 -0.172 0.577 0.713 0.263 0.280 -0.586 -0.000 -0.451 -0.280 0.149 -0.602 -0.577 occupation matrix ns (before diag.): 0.614 0.184 0.145 0.000 -0.039 0.184 0.767 -0.078 -0.061 0.078 0.145 -0.078 0.767 0.129 -0.078 0.000 -0.061 0.129 0.614 0.190 -0.039 0.078 -0.078 0.190 0.767 ------------------------ ATOM 38 ------------------------ Tr[ns( 38)] (up, down, total) = 3.52881 3.52841 7.05722 Atomic magnetic moment for atom 38 = 0.00040 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.612 0.451 0.612 0.219 -0.000 -0.505 0.164 -0.488 -0.383 -0.577 -0.111 0.519 -0.576 0.231 0.577 0.451 0.612 0.219 -0.612 0.000 -0.394 -0.356 0.087 -0.614 0.577 occupation matrix ns (before diag.): 0.614 -0.184 -0.145 0.000 -0.039 -0.184 0.767 -0.078 0.061 -0.078 -0.145 -0.078 0.767 -0.129 0.078 0.000 0.061 -0.129 0.615 0.190 -0.039 -0.078 0.078 0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.520 -0.554 -0.204 0.617 0.000 0.222 -0.482 0.371 -0.498 -0.577 0.528 -0.048 -0.246 -0.570 0.577 0.554 0.520 0.617 0.204 -0.000 -0.306 -0.433 0.616 0.072 0.577 occupation matrix ns (before diag.): 0.614 -0.184 -0.145 -0.000 -0.039 -0.184 0.767 -0.078 0.061 -0.078 -0.145 -0.078 0.767 -0.129 0.078 -0.000 0.061 -0.129 0.614 0.190 -0.039 -0.078 0.078 0.190 0.767 ------------------------ ATOM 39 ------------------------ Tr[ns( 39)] (up, down, total) = 3.52881 3.52841 7.05722 Atomic magnetic moment for atom 39 = 0.00040 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.696 0.304 -0.117 -0.640 0.000 -0.394 0.356 -0.087 0.614 -0.577 0.505 0.164 -0.488 -0.383 -0.577 -0.304 -0.696 -0.640 0.117 0.000 -0.111 -0.519 0.576 -0.231 -0.577 occupation matrix ns (before diag.): 0.614 -0.184 0.145 -0.000 0.039 -0.184 0.767 0.078 0.061 0.078 0.145 0.078 0.767 0.129 0.078 -0.000 0.061 0.129 0.614 -0.190 0.039 0.078 0.078 -0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.220 -0.728 -0.636 0.132 -0.000 0.306 -0.433 0.616 0.072 -0.577 0.222 0.482 -0.371 0.498 -0.577 -0.728 -0.220 0.132 0.636 0.000 -0.528 -0.048 -0.246 -0.570 -0.577 occupation matrix ns (before diag.): 0.614 -0.184 0.145 0.000 0.039 -0.184 0.767 0.078 0.061 0.078 0.145 0.078 0.767 0.129 0.078 0.000 0.061 0.129 0.614 -0.190 0.039 0.078 0.078 -0.190 0.767 ------------------------ ATOM 40 ------------------------ Tr[ns( 40)] (up, down, total) = 3.52847 3.52860 7.05707 Atomic magnetic moment for atom 40 = -0.00013 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.701 -0.294 -0.142 0.635 0.000 -0.529 0.040 -0.320 0.532 -0.577 0.230 -0.479 -0.301 -0.543 -0.577 -0.294 -0.701 0.635 0.142 -0.000 -0.299 -0.438 -0.620 -0.011 0.578 occupation matrix ns (before diag.): 0.614 0.184 -0.145 0.000 0.039 0.184 0.767 0.078 -0.061 -0.078 -0.145 0.078 0.767 -0.129 -0.078 0.000 -0.061 -0.129 0.614 -0.190 0.039 -0.078 -0.078 -0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.353 -0.673 0.353 -0.545 0.000 -0.382 0.368 0.485 -0.388 -0.577 -0.128 -0.515 0.093 0.614 -0.577 -0.673 -0.353 -0.545 -0.353 0.000 -0.510 -0.147 0.578 0.226 0.577 occupation matrix ns (before diag.): 0.614 0.184 -0.145 0.000 0.039 0.184 0.767 0.078 -0.061 -0.078 -0.145 0.078 0.767 -0.129 -0.078 0.000 -0.061 -0.129 0.614 -0.190 0.039 -0.078 -0.078 -0.190 0.767 ------------------------ ATOM 49 ------------------------ Tr[ns( 49)] (up, down, total) = 3.52865 3.52863 7.05728 Atomic magnetic moment for atom 49 = 0.00002 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.681 -0.337 0.482 -0.437 0.000 -0.526 0.073 0.304 -0.541 -0.577 -0.200 0.492 0.620 -0.007 0.577 -0.337 -0.681 0.437 0.482 -0.000 0.326 0.419 0.316 0.534 -0.577 occupation matrix ns (before diag.): 0.614 0.184 0.145 -0.000 -0.039 0.184 0.767 -0.078 -0.061 0.078 0.145 -0.078 0.767 0.129 -0.078 -0.000 -0.061 0.129 0.614 0.190 -0.039 0.078 -0.078 0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.609 0.455 0.606 0.234 -0.000 0.303 -0.436 0.479 0.395 -0.577 0.529 0.045 0.581 -0.217 0.577 -0.455 -0.609 0.234 -0.606 0.000 0.226 0.480 0.103 -0.612 -0.577 occupation matrix ns (before diag.): 0.614 0.184 0.145 -0.000 -0.039 0.184 0.767 -0.078 -0.061 0.078 0.145 -0.078 0.767 0.129 -0.078 -0.000 -0.061 0.129 0.614 0.190 -0.039 0.078 -0.078 0.190 0.767 ------------------------ ATOM 50 ------------------------ Tr[ns( 50)] (up, down, total) = 3.52930 3.52830 7.05760 Atomic magnetic moment for atom 50 = 0.00100 SPIN 1 eigenvalues: 0.412 0.412 0.892 0.892 0.923 eigenvectors (columns): -0.755 -0.085 -0.634 0.145 0.000 -0.482 -0.223 0.617 0.061 -0.577 -0.434 0.306 0.361 -0.505 0.577 -0.085 0.755 0.145 0.634 0.000 -0.048 -0.529 0.256 0.565 0.578 occupation matrix ns (before diag.): 0.615 -0.184 -0.145 -0.000 -0.039 -0.184 0.767 -0.078 0.061 -0.078 -0.145 -0.078 0.767 -0.128 0.078 -0.000 0.061 -0.128 0.615 0.190 -0.039 -0.078 0.078 0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.180 0.739 -0.604 -0.239 0.000 0.044 0.529 0.620 0.035 -0.577 -0.436 0.302 0.280 0.554 0.577 -0.739 -0.180 0.239 -0.604 -0.000 0.480 0.227 0.340 -0.519 0.577 occupation matrix ns (before diag.): 0.614 -0.184 -0.145 0.000 -0.039 -0.184 0.767 -0.078 0.061 -0.078 -0.145 -0.078 0.767 -0.129 0.078 0.000 0.061 -0.129 0.614 0.190 -0.039 -0.078 0.078 0.190 0.767 ------------------------ ATOM 51 ------------------------ Tr[ns( 51)] (up, down, total) = 3.52930 3.52830 7.05760 Atomic magnetic moment for atom 51 = 0.00100 SPIN 1 eigenvalues: 0.412 0.412 0.892 0.892 0.923 eigenvectors (columns): 0.304 -0.696 -0.442 0.477 0.000 0.048 -0.529 0.256 -0.565 -0.578 -0.482 0.223 -0.617 0.061 -0.577 0.696 0.304 -0.477 -0.442 -0.000 0.434 0.306 0.361 0.505 -0.577 occupation matrix ns (before diag.): 0.615 -0.184 0.145 0.000 0.039 -0.184 0.767 0.078 0.061 0.078 0.145 0.078 0.767 0.128 0.078 0.000 0.061 0.128 0.615 -0.190 0.039 0.078 0.078 -0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.550 0.525 -0.509 -0.403 -0.000 -0.480 0.227 0.340 0.519 -0.577 0.044 -0.529 -0.620 0.035 -0.577 0.525 0.550 -0.403 0.509 -0.000 0.436 0.302 0.280 -0.554 -0.577 occupation matrix ns (before diag.): 0.614 -0.184 0.145 -0.000 0.039 -0.184 0.767 0.078 0.061 0.078 0.145 0.078 0.767 0.129 0.078 -0.000 0.061 0.129 0.614 -0.190 0.039 0.078 0.078 -0.190 0.767 ------------------------ ATOM 52 ------------------------ Tr[ns( 52)] (up, down, total) = 3.52851 3.52885 7.05735 Atomic magnetic moment for atom 52 = -0.00034 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.725 -0.226 0.015 0.650 0.000 -0.531 -0.010 -0.182 0.593 -0.577 0.274 -0.454 -0.422 -0.454 -0.577 -0.226 -0.725 0.650 -0.015 -0.000 -0.256 -0.465 -0.605 0.139 0.577 occupation matrix ns (before diag.): 0.614 0.184 -0.145 -0.000 0.039 0.184 0.767 0.078 -0.061 -0.078 -0.145 0.078 0.767 -0.129 -0.078 -0.000 -0.061 -0.129 0.614 -0.190 0.039 -0.078 -0.078 -0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.156 0.744 -0.649 0.025 -0.000 0.060 -0.527 -0.581 0.218 -0.577 0.426 0.316 0.480 0.394 -0.577 0.744 -0.156 -0.025 -0.649 0.000 0.487 -0.211 -0.101 0.612 0.577 occupation matrix ns (before diag.): 0.614 0.184 -0.145 0.000 0.039 0.184 0.767 0.078 -0.061 -0.078 -0.145 0.078 0.767 -0.129 -0.078 0.000 -0.061 -0.129 0.614 -0.190 0.039 -0.078 -0.078 -0.190 0.767 ------------------------ ATOM 61 ------------------------ Tr[ns( 61)] (up, down, total) = 3.52881 3.52841 7.05722 Atomic magnetic moment for atom 61 = 0.00040 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.084 0.755 0.496 0.421 -0.000 -0.111 -0.519 0.576 0.231 -0.577 0.394 -0.356 0.087 0.614 0.577 -0.755 -0.084 -0.421 0.496 0.000 0.505 0.164 -0.488 0.383 -0.577 occupation matrix ns (before diag.): 0.614 0.184 0.145 0.000 -0.039 0.184 0.767 -0.078 -0.061 0.078 0.145 -0.078 0.767 0.129 -0.078 0.000 -0.061 0.129 0.614 0.190 -0.039 0.078 -0.078 0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.740 0.173 0.432 0.485 -0.000 -0.528 0.048 0.246 0.570 -0.577 -0.306 -0.433 0.616 0.072 0.577 -0.173 0.740 0.485 -0.432 -0.000 0.222 -0.482 0.371 -0.498 -0.577 occupation matrix ns (before diag.): 0.614 0.184 0.145 -0.000 -0.039 0.184 0.767 -0.078 -0.061 0.078 0.145 -0.078 0.767 0.129 -0.078 -0.000 -0.061 0.129 0.614 0.190 -0.039 0.078 -0.078 0.190 0.767 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 3.52881 3.52841 7.05722 Atomic magnetic moment for atom 62 = 0.00040 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.612 0.451 0.612 0.219 -0.000 -0.505 0.164 -0.488 -0.383 -0.577 -0.111 0.519 -0.576 0.231 0.577 0.451 0.612 0.219 -0.612 0.000 -0.394 -0.356 0.087 -0.614 0.577 occupation matrix ns (before diag.): 0.614 -0.184 -0.145 0.000 -0.039 -0.184 0.767 -0.078 0.061 -0.078 -0.145 -0.078 0.767 -0.129 0.078 0.000 0.061 -0.129 0.615 0.190 -0.039 -0.078 0.078 0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.520 -0.554 -0.204 0.617 0.000 0.222 -0.482 0.371 -0.498 -0.577 0.528 -0.048 -0.246 -0.570 0.577 0.554 0.520 0.617 0.204 -0.000 -0.306 -0.433 0.616 0.072 0.577 occupation matrix ns (before diag.): 0.614 -0.184 -0.145 -0.000 -0.039 -0.184 0.767 -0.078 0.061 -0.078 -0.145 -0.078 0.767 -0.129 0.078 -0.000 0.061 -0.129 0.614 0.190 -0.039 -0.078 0.078 0.190 0.767 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 3.52861 3.52876 7.05737 Atomic magnetic moment for atom 63 = -0.00015 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.722 -0.237 -0.382 -0.526 0.000 0.531 0.002 0.187 0.591 -0.577 -0.267 0.459 -0.606 -0.134 -0.577 -0.237 -0.722 -0.526 0.382 -0.000 -0.264 -0.461 0.418 -0.458 -0.577 occupation matrix ns (before diag.): 0.614 -0.184 0.145 0.000 0.039 -0.184 0.767 0.078 0.061 0.078 0.145 0.078 0.767 0.129 0.078 0.000 0.061 0.129 0.614 -0.190 0.039 0.078 0.078 -0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.749 0.129 0.536 -0.368 0.000 0.468 0.250 -0.596 0.172 0.577 -0.451 0.280 0.149 -0.602 0.577 0.129 -0.749 -0.368 -0.535 -0.000 -0.017 -0.530 0.447 0.430 0.577 occupation matrix ns (before diag.): 0.614 -0.184 0.145 -0.000 0.039 -0.184 0.767 0.078 0.061 0.078 0.145 0.078 0.767 0.129 0.078 -0.000 0.061 0.129 0.614 -0.190 0.039 0.078 0.078 -0.190 0.767 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 3.52847 3.52860 7.05707 Atomic magnetic moment for atom 64 = -0.00013 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.096 -0.754 -0.479 -0.440 0.000 0.230 0.479 -0.301 -0.543 -0.577 0.299 -0.438 0.620 0.011 -0.578 0.754 -0.096 -0.440 0.479 0.000 0.529 0.040 0.320 -0.532 0.577 occupation matrix ns (before diag.): 0.614 0.184 -0.145 -0.000 0.039 0.184 0.767 0.078 -0.061 -0.078 -0.145 0.078 0.767 -0.129 -0.078 -0.000 -0.061 -0.129 0.614 -0.190 0.039 -0.078 -0.078 -0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.406 -0.642 -0.295 0.579 -0.000 -0.128 0.515 -0.093 0.614 -0.577 0.510 -0.147 0.578 -0.226 -0.577 0.642 0.406 -0.579 -0.295 0.000 0.382 0.368 0.485 0.388 0.577 occupation matrix ns (before diag.): 0.614 0.184 -0.145 -0.000 0.039 0.184 0.767 0.078 -0.061 -0.078 -0.145 0.078 0.767 -0.129 -0.078 -0.000 -0.061 -0.129 0.614 -0.190 0.039 -0.078 -0.078 -0.190 0.767 ------------------------ ATOM 73 ------------------------ Tr[ns( 73)] (up, down, total) = 3.52881 3.52841 7.05722 Atomic magnetic moment for atom 73 = 0.00040 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.084 0.755 0.496 0.421 -0.000 -0.111 -0.519 0.576 0.231 -0.577 0.394 -0.356 0.087 0.614 0.577 -0.755 -0.084 -0.421 0.496 0.000 0.505 0.164 -0.488 0.383 -0.577 occupation matrix ns (before diag.): 0.614 0.184 0.145 0.000 -0.039 0.184 0.767 -0.078 -0.061 0.078 0.145 -0.078 0.767 0.129 -0.078 0.000 -0.061 0.129 0.614 0.190 -0.039 0.078 -0.078 0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.740 0.173 0.432 0.485 -0.000 -0.528 0.048 0.246 0.570 -0.577 -0.306 -0.433 0.616 0.072 0.577 -0.173 0.740 0.485 -0.432 -0.000 0.222 -0.482 0.371 -0.498 -0.577 occupation matrix ns (before diag.): 0.614 0.184 0.145 -0.000 -0.039 0.184 0.767 -0.078 -0.061 0.078 0.145 -0.078 0.767 0.129 -0.078 -0.000 -0.061 0.129 0.614 0.190 -0.039 0.078 -0.078 0.190 0.767 ------------------------ ATOM 74 ------------------------ Tr[ns( 74)] (up, down, total) = 3.52861 3.52876 7.05737 Atomic magnetic moment for atom 74 = -0.00015 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.155 0.744 -0.647 0.068 -0.000 0.267 0.459 0.606 0.134 -0.577 -0.264 0.461 0.418 -0.458 0.577 -0.744 0.155 0.068 0.647 0.000 0.531 -0.002 0.187 0.591 0.577 occupation matrix ns (before diag.): 0.614 -0.184 -0.145 0.000 -0.039 -0.184 0.767 -0.078 0.061 -0.078 -0.145 -0.078 0.767 -0.129 0.078 0.000 0.061 -0.129 0.614 0.190 -0.039 -0.078 0.078 0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.486 0.585 -0.051 0.648 -0.000 -0.451 0.280 -0.149 -0.602 -0.577 0.017 0.530 0.447 -0.430 0.577 0.585 0.486 -0.648 -0.051 -0.000 -0.468 -0.250 -0.596 -0.172 0.577 occupation matrix ns (before diag.): 0.614 -0.184 -0.145 -0.000 -0.039 -0.184 0.767 -0.078 0.061 -0.078 -0.145 -0.078 0.767 -0.129 0.078 -0.000 0.061 -0.129 0.614 0.190 -0.039 -0.078 0.078 0.190 0.767 ------------------------ ATOM 75 ------------------------ Tr[ns( 75)] (up, down, total) = 3.52881 3.52841 7.05722 Atomic magnetic moment for atom 75 = 0.00040 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.696 0.304 -0.117 -0.640 0.000 -0.394 0.356 -0.087 0.614 -0.577 0.505 0.164 -0.488 -0.383 -0.577 -0.304 -0.696 -0.640 0.117 0.000 -0.111 -0.519 0.576 -0.231 -0.577 occupation matrix ns (before diag.): 0.614 -0.184 0.145 -0.000 0.039 -0.184 0.767 0.078 0.061 0.078 0.145 0.078 0.767 0.129 0.078 -0.000 0.061 0.129 0.614 -0.190 0.039 0.078 0.078 -0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.220 -0.728 -0.636 0.132 -0.000 0.306 -0.433 0.616 0.072 -0.577 0.222 0.482 -0.371 0.498 -0.577 -0.728 -0.220 0.132 0.636 0.000 -0.528 -0.048 -0.246 -0.570 -0.577 occupation matrix ns (before diag.): 0.614 -0.184 0.145 0.000 0.039 -0.184 0.767 0.078 0.061 0.078 0.145 0.078 0.767 0.129 0.078 0.000 0.061 0.129 0.614 -0.190 0.039 0.078 0.078 -0.190 0.767 ------------------------ ATOM 76 ------------------------ Tr[ns( 76)] (up, down, total) = 3.52847 3.52860 7.05707 Atomic magnetic moment for atom 76 = -0.00013 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.605 0.460 0.620 -0.195 -0.000 0.299 -0.438 0.620 0.011 -0.578 -0.529 -0.040 -0.320 0.532 -0.577 -0.460 -0.605 -0.195 -0.620 0.000 -0.230 -0.479 0.301 0.543 0.577 occupation matrix ns (before diag.): 0.614 0.184 -0.145 -0.000 0.039 0.184 0.767 0.078 -0.061 -0.078 -0.145 0.078 0.767 -0.129 -0.078 -0.000 -0.061 -0.129 0.614 -0.190 0.039 -0.078 -0.078 -0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.759 0.031 0.649 -0.033 0.000 0.510 0.147 0.578 -0.226 -0.577 -0.382 0.368 -0.485 -0.388 -0.577 0.031 0.759 0.033 0.649 -0.000 0.128 0.515 0.093 -0.614 0.577 occupation matrix ns (before diag.): 0.614 0.184 -0.145 -0.000 0.039 0.184 0.767 0.078 -0.061 -0.078 -0.145 0.078 0.767 -0.129 -0.078 -0.000 -0.061 -0.129 0.614 -0.190 0.039 -0.078 -0.078 -0.190 0.767 ------------------------ ATOM 85 ------------------------ Tr[ns( 85)] (up, down, total) = 3.52865 3.52863 7.05728 Atomic magnetic moment for atom 85 = 0.00002 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.681 -0.337 0.482 -0.437 0.000 -0.526 0.073 0.304 -0.541 -0.577 -0.200 0.492 0.620 -0.007 0.577 -0.337 -0.681 0.437 0.482 -0.000 0.326 0.419 0.316 0.534 -0.577 occupation matrix ns (before diag.): 0.614 0.184 0.145 -0.000 -0.039 0.184 0.767 -0.078 -0.061 0.078 0.145 -0.078 0.767 0.129 -0.078 -0.000 -0.061 0.129 0.614 0.190 -0.039 0.078 -0.078 0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.609 0.455 0.606 0.234 -0.000 0.303 -0.436 0.479 0.395 -0.577 0.529 0.045 0.581 -0.217 0.577 -0.455 -0.609 0.234 -0.606 0.000 0.226 0.480 0.103 -0.612 -0.577 occupation matrix ns (before diag.): 0.614 0.184 0.145 -0.000 -0.039 0.184 0.767 -0.078 -0.061 0.078 0.145 -0.078 0.767 0.129 -0.078 -0.000 -0.061 0.129 0.614 0.190 -0.039 0.078 -0.078 0.190 0.767 ------------------------ ATOM 86 ------------------------ Tr[ns( 86)] (up, down, total) = 3.52865 3.52863 7.05728 Atomic magnetic moment for atom 86 = 0.00002 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.632 0.421 -0.137 0.636 0.000 -0.326 0.419 0.316 -0.534 -0.577 -0.526 -0.073 -0.304 -0.541 0.577 -0.421 -0.632 0.636 0.137 0.000 0.200 0.492 0.620 0.007 0.577 occupation matrix ns (before diag.): 0.614 -0.184 -0.145 -0.000 -0.039 -0.184 0.767 -0.078 0.061 -0.078 -0.145 -0.078 0.767 -0.129 0.078 -0.000 0.061 -0.129 0.614 0.190 -0.039 -0.078 0.078 0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.090 -0.755 -0.100 -0.642 -0.000 -0.226 -0.480 -0.103 0.612 -0.577 0.303 -0.436 0.479 0.395 0.577 0.755 -0.090 -0.642 0.100 -0.000 -0.529 -0.045 -0.581 0.217 0.577 occupation matrix ns (before diag.): 0.614 -0.184 -0.145 -0.000 -0.039 -0.184 0.767 -0.078 0.061 -0.078 -0.145 -0.078 0.767 -0.129 0.078 -0.000 0.061 -0.129 0.614 0.190 -0.039 -0.078 0.078 0.190 0.767 ------------------------ ATOM 87 ------------------------ Tr[ns( 87)] (up, down, total) = 3.52865 3.52863 7.05728 Atomic magnetic moment for atom 87 = 0.00002 SPIN 1 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.048 0.758 -0.619 -0.199 0.000 0.200 0.492 0.620 -0.007 -0.577 0.326 -0.419 -0.316 -0.534 -0.577 -0.758 0.048 0.199 -0.619 -0.000 -0.526 -0.073 -0.304 0.541 -0.577 occupation matrix ns (before diag.): 0.614 -0.184 0.145 0.000 0.039 -0.184 0.767 0.078 0.061 0.078 0.145 0.078 0.767 0.129 0.078 0.000 0.061 0.129 0.614 -0.190 0.039 0.078 0.078 -0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): -0.699 0.300 0.506 0.408 -0.000 -0.529 0.045 -0.581 -0.217 -0.577 0.226 -0.480 0.103 0.612 -0.577 0.300 0.699 -0.408 0.506 0.000 0.303 0.436 0.479 -0.395 -0.577 occupation matrix ns (before diag.): 0.614 -0.184 0.145 0.000 0.039 -0.184 0.767 0.078 0.061 0.078 0.145 0.078 0.767 0.129 0.078 0.000 0.061 0.129 0.614 -0.190 0.039 0.078 0.078 -0.190 0.767 ------------------------ ATOM 88 ------------------------ Tr[ns( 88)] (up, down, total) = 3.52955 3.52850 7.05805 Atomic magnetic moment for atom 88 = 0.00105 SPIN 1 eigenvalues: 0.412 0.412 0.892 0.892 0.923 eigenvectors (columns): 0.028 -0.759 -0.525 -0.384 0.000 0.149 0.509 -0.359 -0.506 -0.577 0.367 -0.384 0.618 -0.058 -0.577 0.759 0.028 -0.384 0.525 -0.000 0.516 0.125 0.258 -0.564 0.577 occupation matrix ns (before diag.): 0.615 0.184 -0.145 -0.000 0.039 0.184 0.767 0.078 -0.061 -0.078 -0.145 0.078 0.767 -0.128 -0.078 -0.000 -0.061 -0.128 0.615 -0.190 0.039 -0.078 -0.078 -0.190 0.767 SPIN 2 eigenvalues: 0.411 0.411 0.892 0.892 0.923 eigenvectors (columns): 0.006 -0.760 0.432 -0.486 0.000 0.163 0.505 0.245 -0.570 -0.577 0.355 -0.394 -0.616 0.073 -0.577 0.760 0.006 0.486 0.432 -0.000 0.519 0.111 -0.371 -0.497 0.577 occupation matrix ns (before diag.): 0.614 0.184 -0.145 -0.000 0.039 0.184 0.767 0.078 -0.061 -0.078 -0.145 0.078 0.767 -0.129 -0.078 -0.000 -0.061 -0.129 0.614 -0.190 0.039 -0.078 -0.078 -0.190 0.767 Number of occupied Hubbard levels = 225.8357 ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 36377 PWs) bands (ev): -5.5167 -4.6333 -4.6333 -4.6332 -4.6331 -4.6331 -4.6327 -3.9265 -3.9265 -3.9263 -3.9263 -3.9262 -3.9262 -3.9262 -3.9262 -3.9262 -3.9261 -3.9261 -3.9255 -3.7092 -3.7091 -3.7091 -3.7091 -3.2823 -3.2822 -3.2822 -3.1768 -3.1768 -3.1766 -3.1766 -3.1766 -3.1763 -1.3670 -1.3669 -1.3669 -1.3669 -1.0777 -1.0777 -1.0777 -0.8581 -0.8581 -0.8580 -0.8580 -0.8579 -0.8576 -0.8233 -0.8233 -0.8231 -0.8231 -0.8231 -0.8231 -0.8231 -0.8229 -0.8229 -0.8229 -0.8229 -0.8224 -0.5571 -0.5571 -0.5570 -0.5569 -0.5569 -0.5567 0.4222 4.1375 4.1376 4.1376 4.1376 4.1376 4.1376 4.1377 4.1377 4.1377 4.1379 4.1379 4.1379 4.1757 4.1757 4.1757 4.1758 4.1758 4.1759 4.5149 4.5150 4.5150 4.5151 4.5151 4.5151 4.6259 4.6259 4.6259 4.8903 4.8903 4.8903 4.8903 5.3010 5.3010 5.3010 5.3011 5.3011 5.3011 5.4981 5.4981 5.4981 6.0334 6.0334 6.0334 6.0334 6.1024 6.1025 6.1025 6.1025 6.1025 6.1026 6.1027 6.1027 6.1027 6.1027 6.1027 6.1028 6.3498 6.3498 6.3815 6.3816 6.3816 6.4964 6.4965 6.4966 6.4966 6.4966 6.4966 6.5837 6.5837 6.5837 6.5837 6.5837 6.5837 6.7434 6.9106 6.9106 6.9107 6.9107 7.4947 7.4947 7.4947 7.4948 7.4948 7.4948 7.4948 7.4948 7.4948 7.4949 7.4949 7.4950 7.5672 7.5673 7.5673 7.5871 7.5872 7.5872 7.5872 7.5872 7.5872 8.0218 8.0218 8.0510 8.0510 8.0510 8.0510 8.0512 8.0512 8.0512 8.0512 8.0513 8.0513 8.0513 8.0514 8.0939 8.0939 8.0940 8.0940 8.0940 8.0941 8.1060 8.1062 8.1062 8.1062 8.1062 8.1063 8.5024 8.5027 8.5027 8.5027 8.5027 8.5028 8.7821 8.7821 8.7822 8.7822 8.7822 8.7822 8.8743 8.8744 8.8744 8.8744 8.8744 8.8745 8.8745 8.8746 8.8746 8.8747 8.8747 8.8748 8.9115 8.9115 8.9115 8.9541 8.9541 8.9541 8.9541 9.3255 9.3256 9.3256 9.3256 9.6549 9.6550 9.6550 9.6550 9.8338 9.8338 9.8339 9.8339 9.8718 9.8718 9.8719 9.8719 9.8721 9.8723 9.8923 9.8923 9.8923 9.9973 9.9973 9.9974 9.9974 9.9975 9.9975 9.9976 9.9977 9.9978 9.9978 9.9978 9.9979 10.3000 10.3000 10.3176 10.3176 10.3176 10.3178 10.3378 10.3380 10.3380 10.3381 10.3381 10.3383 10.3815 10.3815 10.3815 10.4068 10.4068 10.4069 10.4070 10.4070 10.4071 10.4160 10.4162 10.4162 10.4162 10.4162 10.4163 10.4163 10.4165 10.4165 10.4165 10.4165 10.4167 10.4419 10.4419 10.4419 10.4420 10.4420 10.4421 10.5861 10.6208 10.6209 10.6209 10.6212 10.6213 10.6213 10.6802 10.6803 10.6804 10.6804 10.6805 10.6806 10.6806 10.6807 10.6807 10.6807 10.6810 10.6810 10.7015 10.7017 10.7017 10.7415 10.7415 10.7415 10.7416 10.7417 10.7417 11.7040 12.9423 12.9423 12.9423 12.9423 12.9424 12.9427 12.9733 12.9734 12.9734 13.0013 13.0014 13.0016 13.0016 13.0644 13.0646 13.0646 13.0646 13.0646 13.0649 13.1516 13.1516 13.1518 13.1518 13.1518 13.1519 13.1519 13.1520 13.1520 13.1520 13.1520 13.1522 13.5205 13.5205 13.5208 13.5208 13.5209 13.5210 13.5211 13.5211 13.5212 13.5212 13.5213 13.5218 13.8667 13.8667 13.8669 13.8669 13.8669 13.8672 13.9976 13.9976 13.9978 13.9978 14.1126 14.1127 14.1127 14.1127 14.1127 14.1130 14.1898 14.1898 14.1901 14.1902 k = 0.0000 0.0000-0.5000 ( 36434 PWs) bands (ev): -5.2829 -5.2827 -4.4364 -4.4364 -4.4362 -4.4361 -4.4356 -4.4356 -4.4354 -4.4354 -3.8258 -3.8258 -3.8256 -3.8256 -3.8255 -3.8255 -3.8253 -3.8253 -3.7744 -3.7743 -3.3891 -3.3890 -3.3889 -3.3889 -3.3856 -3.3856 -3.3854 -3.3854 -3.2327 -3.2325 -3.2287 -3.2285 -1.0960 -1.0960 -1.0958 -1.0958 -1.0958 -1.0958 -1.0956 -1.0956 -0.9968 -0.9965 -0.9601 -0.9601 -0.9600 -0.9600 -0.9567 -0.9565 -0.9131 -0.9130 -0.8466 -0.8466 -0.8463 -0.8463 -0.7058 -0.7058 -0.7056 -0.7056 -0.5791 -0.5791 -0.5790 -0.5790 0.0644 0.0646 3.8717 3.8717 3.8718 3.8718 4.3037 4.3037 4.3038 4.3038 4.3160 4.3161 4.4256 4.4257 4.4394 4.4395 4.4395 4.4395 4.4778 4.4778 4.4909 4.4909 4.4910 4.4910 4.4911 4.4911 4.4911 4.4912 4.7774 4.7774 4.7774 4.7775 5.0962 5.0963 5.0972 5.0973 5.0973 5.0974 5.2431 5.2432 5.5622 5.5623 5.6300 5.6301 5.6302 5.6302 5.9658 5.9658 5.9658 5.9659 6.0705 6.0705 6.0705 6.0705 6.0706 6.0706 6.0706 6.0707 6.3114 6.3114 6.4411 6.4412 6.4722 6.4722 6.4722 6.4723 6.5557 6.5558 6.6054 6.6055 6.8355 6.8356 7.2751 7.2751 7.2751 7.2752 7.2752 7.2752 7.2752 7.2753 7.2813 7.2814 7.2814 7.2814 7.2862 7.2863 7.2863 7.2864 7.3647 7.3648 7.3954 7.3955 7.4473 7.4473 7.4474 7.4475 7.5230 7.5230 7.5231 7.5232 7.7659 7.7661 7.8267 7.8268 7.8674 7.8674 7.8675 7.8676 7.9421 7.9421 7.9421 7.9422 8.0421 8.0421 8.0421 8.0423 8.1156 8.1158 8.2114 8.2114 8.2114 8.2116 8.2906 8.2907 8.3889 8.3889 8.3890 8.3890 8.3891 8.3891 8.3892 8.3892 8.5579 8.5579 8.5579 8.5580 8.6198 8.6199 8.7414 8.7415 8.8157 8.8158 8.8159 8.8159 8.9214 8.9214 8.9215 8.9215 8.9216 8.9216 8.9217 8.9217 9.0954 9.0954 9.0955 9.0956 9.1083 9.1083 9.1084 9.1084 9.4105 9.4106 9.8462 9.8462 9.8463 9.8465 9.9412 9.9413 9.9566 9.9567 9.9567 9.9567 9.9567 9.9567 9.9568 9.9570 10.0369 10.0369 10.0370 10.0372 10.0522 10.0523 10.1418 10.1419 10.1420 10.1421 10.1480 10.1481 10.1482 10.1483 10.2044 10.2044 10.2044 10.2044 10.2045 10.2045 10.2046 10.2047 10.2068 10.2068 10.2193 10.2194 10.3057 10.3058 10.3058 10.3060 10.3266 10.3267 10.3534 10.3534 10.3536 10.3536 10.3705 10.3705 10.3832 10.3833 10.4061 10.4061 10.4063 10.4064 10.4126 10.4127 10.4236 10.4237 10.4238 10.4240 10.5202 10.5202 10.5202 10.5203 10.5203 10.5203 10.5204 10.5207 10.5589 10.5590 10.6295 10.6295 10.6297 10.6298 10.6416 10.6417 10.6486 10.6486 10.6487 10.6489 10.6552 10.6553 10.6842 10.6843 10.6844 10.6846 10.6863 10.6864 10.6972 10.6973 10.6973 10.6975 12.2559 12.2560 12.8647 12.8648 12.8712 12.8712 12.8713 12.8714 12.9408 12.9409 12.9409 12.9411 12.9537 12.9538 12.9539 12.9540 13.0120 13.0121 13.1325 13.1325 13.1727 13.1727 13.1728 13.1728 13.1729 13.1729 13.1730 13.1732 13.4614 13.4615 13.4616 13.4618 13.6452 13.6452 13.6453 13.6454 13.7986 13.7986 13.7986 13.7987 13.7987 13.7988 13.7989 13.7990 13.7998 13.7999 13.8000 13.8000 13.8873 13.8875 13.8875 13.8877 13.8987 13.8989 13.9077 13.9078 13.9078 13.9081 14.0109 14.0110 14.2939 14.2939 14.3158 14.3338 k = 0.0000-0.5000-0.5000 ( 36436 PWs) bands (ev): -5.0568 -5.0566 -5.0564 -5.0563 -4.2571 -4.2570 -4.2569 -4.2568 -4.2567 -4.2566 -4.2566 -4.2565 -3.6498 -3.6496 -3.6494 -3.6493 -3.6461 -3.6460 -3.6458 -3.6457 -3.4727 -3.4725 -3.4725 -3.4724 -3.4723 -3.4722 -3.4721 -3.4721 -3.2437 -3.2436 -3.2434 -3.2432 -1.1112 -1.1111 -1.1111 -1.1111 -1.1109 -1.1109 -1.1109 -1.1107 -1.0207 -1.0206 -1.0205 -1.0204 -0.9098 -0.9096 -0.9095 -0.9095 -0.7901 -0.7900 -0.7899 -0.7898 -0.7740 -0.7738 -0.7738 -0.7737 -0.7737 -0.7736 -0.7736 -0.7734 -0.2246 -0.2244 -0.2243 -0.2242 4.1155 4.1156 4.1156 4.1157 4.1216 4.1217 4.1217 4.1217 4.1218 4.1218 4.1219 4.1219 4.1478 4.1479 4.1479 4.1479 4.6018 4.6019 4.6020 4.6020 4.9857 4.9857 4.9858 4.9858 4.9858 4.9859 4.9859 4.9860 5.1337 5.1338 5.1338 5.1339 5.1909 5.1909 5.1910 5.1910 5.1910 5.1911 5.1911 5.1912 5.3604 5.3604 5.3605 5.3606 5.6864 5.6865 5.6865 5.6866 5.7340 5.7341 5.7342 5.7342 6.1897 6.1897 6.1898 6.1898 6.5606 6.5607 6.5607 6.5608 6.5608 6.5609 6.5609 6.5609 6.6878 6.6878 6.6879 6.6880 7.0657 7.0659 7.0659 7.0659 7.0660 7.0660 7.0660 7.0660 7.0706 7.0707 7.0707 7.0708 7.2964 7.2965 7.2965 7.2966 7.3971 7.3972 7.3973 7.3974 7.4043 7.4044 7.4044 7.4044 7.4045 7.4045 7.4045 7.4045 7.5259 7.5261 7.5261 7.5262 7.9828 7.9829 7.9830 7.9830 7.9830 7.9831 7.9832 7.9832 8.0297 8.0298 8.0299 8.0300 8.0379 8.0379 8.0382 8.0382 8.1936 8.1937 8.1938 8.1939 8.4759 8.4760 8.4760 8.4760 8.4761 8.4761 8.4761 8.4761 8.4996 8.4996 8.4998 8.4999 8.6180 8.6181 8.6181 8.6182 8.6182 8.6182 8.6183 8.6183 8.6585 8.6585 8.6587 8.6587 8.7480 8.7480 8.7480 8.7483 9.1568 9.1569 9.1570 9.1570 9.1570 9.1571 9.1571 9.1571 9.5927 9.5928 9.5928 9.5928 9.9226 9.9230 9.9230 9.9231 9.9232 9.9232 9.9233 9.9235 10.0430 10.0432 10.0433 10.0434 10.0665 10.0667 10.0668 10.0670 10.0940 10.0940 10.0943 10.0945 10.1100 10.1101 10.1101 10.1103 10.1104 10.1105 10.1105 10.1106 10.1466 10.1468 10.1469 10.1470 10.1471 10.1471 10.1472 10.1473 10.2114 10.2115 10.2117 10.2118 10.2769 10.2772 10.2773 10.2775 10.2849 10.2850 10.2853 10.2853 10.3584 10.3585 10.3588 10.3589 10.3634 10.3635 10.3636 10.3638 10.3638 10.3638 10.3640 10.3640 10.4431 10.4433 10.4435 10.4436 10.5366 10.5368 10.5369 10.5371 10.5371 10.5372 10.5374 10.5374 10.5604 10.5605 10.5607 10.5609 10.6146 10.6148 10.6149 10.6150 10.6286 10.6286 10.6289 10.6290 10.6897 10.6899 10.6902 10.6903 10.6993 10.6995 10.6995 10.6997 10.6997 10.6998 10.6998 10.6999 12.5183 12.5183 12.5183 12.5185 12.9673 12.9676 12.9676 12.9678 13.0164 13.0164 13.0167 13.0168 13.0168 13.0169 13.0170 13.0171 13.0561 13.0563 13.0563 13.0565 13.3148 13.3150 13.3151 13.3153 13.3945 13.3946 13.3946 13.3946 13.4614 13.4615 13.4616 13.4617 13.4618 13.4618 13.4619 13.4621 13.5559 13.5559 13.5560 13.5561 13.5563 13.5563 13.5564 13.5566 13.8461 13.8463 13.8465 13.8466 13.9852 13.9853 13.9853 13.9855 13.9856 13.9858 13.9858 13.9861 14.1247 14.1249 14.1250 14.1250 14.2152 14.2152 14.2154 14.2155 k =-0.5000-0.5000-0.5000 ( 36120 PWs) bands (ev): -4.8402 -4.8399 -4.8399 -4.8398 -4.8398 -4.8397 -4.8394 -4.8393 -3.5832 -3.5832 -3.5831 -3.5831 -3.5831 -3.5831 -3.5830 -3.5828 -3.5557 -3.5557 -3.5557 -3.5557 -3.5556 -3.5555 -3.5555 -3.5554 -3.5554 -3.5552 -3.5552 -3.5552 -3.5552 -3.5551 -3.5550 -3.5548 -1.0737 -1.0737 -1.0737 -1.0737 -1.0735 -1.0735 -1.0735 -1.0734 -1.0734 -1.0733 -1.0733 -1.0732 -1.0732 -1.0731 -1.0730 -1.0729 -0.7003 -0.7002 -0.7002 -0.7002 -0.7002 -0.7002 -0.7000 -0.7000 -0.5145 -0.5143 -0.5143 -0.5142 -0.5141 -0.5141 -0.5139 -0.5139 4.0587 4.0587 4.0587 4.0587 4.0587 4.0587 4.0587 4.0587 4.3610 4.3610 4.3610 4.3610 4.3610 4.3611 4.3611 4.3611 4.3612 4.3612 4.3613 4.3613 4.3613 4.3613 4.3613 4.3614 5.2407 5.2408 5.2408 5.2408 5.2409 5.2409 5.2409 5.2409 5.6109 5.6109 5.6109 5.6109 5.6110 5.6110 5.6110 5.6110 5.6110 5.6110 5.6111 5.6111 5.6111 5.6112 5.6112 5.6112 5.8034 5.8034 5.8035 5.8035 5.8035 5.8035 5.8036 5.8036 6.5110 6.5110 6.5110 6.5110 6.5110 6.5110 6.5111 6.5111 6.5111 6.5111 6.5112 6.5112 6.5112 6.5113 6.5113 6.5113 7.0711 7.0711 7.0712 7.0712 7.0712 7.0713 7.0713 7.0713 7.0713 7.0713 7.0714 7.0714 7.0715 7.0715 7.0715 7.0715 7.6113 7.6113 7.6114 7.6114 7.6114 7.6114 7.6114 7.6115 7.9279 7.9280 7.9280 7.9281 7.9281 7.9281 7.9282 7.9282 7.9282 7.9283 7.9283 7.9283 7.9284 7.9284 7.9284 7.9284 8.1465 8.1465 8.1466 8.1466 8.1466 8.1466 8.1466 8.1466 8.4680 8.4680 8.4682 8.4682 8.4682 8.4683 8.4683 8.4683 8.4683 8.4683 8.4683 8.4684 8.4684 8.4684 8.4685 8.4685 8.6235 8.6236 8.6236 8.6236 8.6237 8.6237 8.6238 8.6238 9.2571 9.2571 9.2571 9.2571 9.2571 9.2573 9.2573 9.2573 9.2574 9.2574 9.2574 9.2574 9.2574 9.2574 9.2575 9.2575 10.0672 10.0672 10.0672 10.0675 10.0675 10.0676 10.0677 10.0677 10.0700 10.0700 10.0704 10.0704 10.0705 10.0705 10.0707 10.0707 10.0707 10.0707 10.0709 10.0709 10.0709 10.0709 10.0709 10.0711 10.1015 10.1015 10.1015 10.1019 10.1019 10.1020 10.1021 10.1021 10.1021 10.1022 10.1022 10.1023 10.1023 10.1023 10.1024 10.1024 10.1622 10.1622 10.1622 10.1624 10.1625 10.1625 10.1626 10.1626 10.4954 10.4954 10.4959 10.4959 10.4959 10.4960 10.4960 10.4961 10.4961 10.4961 10.4963 10.4963 10.4963 10.4964 10.4964 10.4964 10.4991 10.4991 10.4993 10.4993 10.4996 10.4996 10.4996 10.4998 10.6056 10.6060 10.6060 10.6063 10.6063 10.6064 10.6064 10.6066 10.6066 10.6066 10.6066 10.6066 10.6067 10.6067 10.6069 10.6069 10.6940 10.6941 10.6947 10.6947 10.6948 10.6948 10.6948 10.6949 12.8433 12.8433 12.8433 12.8437 12.8437 12.8437 12.8438 12.8439 13.1901 13.1901 13.1901 13.1902 13.1904 13.1904 13.1904 13.1904 13.2721 13.2721 13.2723 13.2724 13.2724 13.2724 13.2724 13.2727 13.2727 13.2728 13.2728 13.2729 13.2730 13.2730 13.2730 13.2730 13.3815 13.3815 13.3815 13.3817 13.3817 13.3817 13.3819 13.3819 13.7476 13.7476 13.7478 13.7479 13.7481 13.7481 13.7481 13.7482 13.7483 13.7483 13.7484 13.7484 13.7484 13.7484 13.7485 13.7486 14.3042 14.3044 14.3047 14.3047 14.3049 14.3051 14.3053 14.3053 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 36377 PWs) bands (ev): -5.5160 -4.6328 -4.6328 -4.6327 -4.6325 -4.6325 -4.6321 -3.9261 -3.9261 -3.9258 -3.9258 -3.9257 -3.9257 -3.9256 -3.9256 -3.9256 -3.9255 -3.9255 -3.9249 -3.7087 -3.7087 -3.7087 -3.7087 -3.2817 -3.2817 -3.2817 -3.1764 -3.1764 -3.1761 -3.1761 -3.1761 -3.1757 -1.3663 -1.3662 -1.3662 -1.3662 -1.0771 -1.0770 -1.0770 -0.8575 -0.8575 -0.8573 -0.8573 -0.8572 -0.8570 -0.8228 -0.8228 -0.8225 -0.8225 -0.8225 -0.8224 -0.8224 -0.8223 -0.8223 -0.8223 -0.8222 -0.8217 -0.5566 -0.5566 -0.5565 -0.5563 -0.5563 -0.5560 0.4226 4.1383 4.1384 4.1384 4.1384 4.1384 4.1384 4.1385 4.1386 4.1386 4.1387 4.1388 4.1388 4.1766 4.1766 4.1766 4.1766 4.1766 4.1767 4.5157 4.5158 4.5158 4.5160 4.5160 4.5161 4.6266 4.6266 4.6266 4.8912 4.8912 4.8912 4.8913 5.3016 5.3017 5.3017 5.3017 5.3017 5.3017 5.4986 5.4986 5.4987 6.0345 6.0345 6.0345 6.0345 6.1035 6.1035 6.1035 6.1036 6.1036 6.1036 6.1037 6.1037 6.1037 6.1037 6.1037 6.1038 6.3503 6.3503 6.3822 6.3823 6.3823 6.4969 6.4970 6.4971 6.4971 6.4971 6.4971 6.5842 6.5843 6.5843 6.5843 6.5843 6.5843 6.7444 6.9118 6.9118 6.9119 6.9119 7.4955 7.4955 7.4955 7.4956 7.4957 7.4957 7.4957 7.4957 7.4957 7.4958 7.4958 7.4959 7.5682 7.5682 7.5682 7.5882 7.5883 7.5883 7.5883 7.5883 7.5884 8.0239 8.0239 8.0522 8.0522 8.0522 8.0522 8.0523 8.0523 8.0524 8.0524 8.0524 8.0524 8.0524 8.0524 8.0949 8.0949 8.0949 8.0949 8.0950 8.0950 8.1066 8.1066 8.1066 8.1067 8.1067 8.1067 8.5043 8.5045 8.5045 8.5045 8.5045 8.5045 8.7828 8.7828 8.7828 8.7829 8.7829 8.7830 8.8740 8.8741 8.8741 8.8741 8.8742 8.8742 8.8742 8.8742 8.8743 8.8743 8.8743 8.8743 8.9117 8.9117 8.9118 8.9546 8.9546 8.9546 8.9546 9.3261 9.3261 9.3261 9.3261 9.6535 9.6535 9.6536 9.6536 9.8326 9.8326 9.8327 9.8327 9.8712 9.8713 9.8713 9.8713 9.8715 9.8715 9.8932 9.8932 9.8932 9.9969 9.9969 9.9969 9.9970 9.9970 9.9971 9.9971 9.9971 9.9971 9.9971 9.9972 9.9972 10.2977 10.2977 10.3169 10.3172 10.3172 10.3172 10.3358 10.3358 10.3359 10.3359 10.3359 10.3361 10.3797 10.3797 10.3797 10.4078 10.4078 10.4078 10.4080 10.4080 10.4080 10.4152 10.4152 10.4152 10.4153 10.4153 10.4153 10.4153 10.4153 10.4153 10.4154 10.4154 10.4155 10.4406 10.4406 10.4407 10.4408 10.4408 10.4408 10.5853 10.6206 10.6207 10.6207 10.6207 10.6209 10.6209 10.6801 10.6802 10.6802 10.6802 10.6802 10.6802 10.6802 10.6804 10.6804 10.6805 10.6805 10.6805 10.7025 10.7025 10.7026 10.7404 10.7405 10.7405 10.7406 10.7406 10.7407 11.7056 12.9426 12.9426 12.9427 12.9429 12.9429 12.9430 12.9741 12.9741 12.9742 13.0043 13.0043 13.0045 13.0045 13.0660 13.0660 13.0661 13.0661 13.0661 13.0664 13.1525 13.1525 13.1525 13.1525 13.1525 13.1527 13.1527 13.1527 13.1527 13.1528 13.1528 13.1530 13.5231 13.5232 13.5232 13.5232 13.5234 13.5234 13.5234 13.5234 13.5235 13.5235 13.5236 13.5236 13.8678 13.8679 13.8679 13.8679 13.8699 13.8700 13.9995 13.9996 13.9996 14.0001 14.1140 14.1141 14.1142 14.1143 14.1146 14.1148 14.1917 14.1917 14.1917 14.1918 k = 0.0000 0.0000-0.5000 ( 36434 PWs) bands (ev): -5.2823 -5.2821 -4.4359 -4.4358 -4.4357 -4.4356 -4.4351 -4.4350 -4.4348 -4.4348 -3.8253 -3.8253 -3.8251 -3.8251 -3.8251 -3.8250 -3.8248 -3.8248 -3.7739 -3.7737 -3.3886 -3.3886 -3.3884 -3.3884 -3.3852 -3.3851 -3.3850 -3.3850 -3.2322 -3.2320 -3.2282 -3.2280 -1.0953 -1.0953 -1.0952 -1.0952 -1.0952 -1.0951 -1.0950 -1.0949 -0.9961 -0.9959 -0.9594 -0.9594 -0.9593 -0.9593 -0.9561 -0.9559 -0.9124 -0.9123 -0.8460 -0.8459 -0.8457 -0.8457 -0.7052 -0.7052 -0.7050 -0.7050 -0.5785 -0.5785 -0.5784 -0.5784 0.0649 0.0651 3.8726 3.8726 3.8727 3.8727 4.3045 4.3045 4.3047 4.3047 4.3168 4.3169 4.4263 4.4264 4.4403 4.4403 4.4403 4.4403 4.4786 4.4786 4.4918 4.4918 4.4919 4.4919 4.4919 4.4920 4.4920 4.4920 4.7783 4.7783 4.7784 4.7784 5.0968 5.0969 5.0980 5.0980 5.0981 5.0981 5.2438 5.2439 5.5629 5.5629 5.6308 5.6308 5.6309 5.6309 5.9665 5.9665 5.9665 5.9665 6.0715 6.0715 6.0715 6.0715 6.0716 6.0716 6.0716 6.0717 6.3119 6.3119 6.4420 6.4420 6.4732 6.4732 6.4732 6.4732 6.5563 6.5564 6.6058 6.6060 6.8362 6.8363 7.2762 7.2762 7.2763 7.2763 7.2763 7.2763 7.2764 7.2764 7.2821 7.2821 7.2821 7.2822 7.2867 7.2867 7.2868 7.2869 7.3651 7.3652 7.3961 7.3962 7.4481 7.4481 7.4482 7.4482 7.5237 7.5237 7.5239 7.5239 7.7677 7.7678 7.8277 7.8278 7.8683 7.8684 7.8685 7.8685 7.9433 7.9433 7.9434 7.9434 8.0435 8.0436 8.0437 8.0437 8.1177 8.1178 8.2127 8.2128 8.2128 8.2128 8.2912 8.2913 8.3897 8.3897 8.3897 8.3898 8.3898 8.3898 8.3900 8.3900 8.5583 8.5583 8.5584 8.5584 8.6208 8.6209 8.7428 8.7429 8.8164 8.8164 8.8165 8.8166 8.9213 8.9213 8.9213 8.9214 8.9214 8.9214 8.9215 8.9215 9.0958 9.0958 9.0959 9.0959 9.1086 9.1087 9.1087 9.1087 9.4106 9.4107 9.8457 9.8458 9.8458 9.8458 9.9423 9.9423 9.9557 9.9557 9.9558 9.9558 9.9558 9.9559 9.9559 9.9559 10.0360 10.0361 10.0361 10.0362 10.0513 10.0514 10.1410 10.1410 10.1410 10.1411 10.1466 10.1467 10.1467 10.1467 10.2034 10.2035 10.2035 10.2035 10.2035 10.2035 10.2036 10.2036 10.2062 10.2063 10.2176 10.2176 10.3046 10.3047 10.3047 10.3047 10.3244 10.3244 10.3522 10.3522 10.3522 10.3523 10.3711 10.3712 10.3816 10.3817 10.4066 10.4067 10.4067 10.4067 10.4112 10.4113 10.4237 10.4238 10.4238 10.4238 10.5197 10.5198 10.5199 10.5199 10.5199 10.5200 10.5200 10.5200 10.5596 10.5596 10.6290 10.6290 10.6291 10.6291 10.6421 10.6421 10.6481 10.6482 10.6482 10.6483 10.6545 10.6545 10.6833 10.6834 10.6834 10.6835 10.6858 10.6858 10.6965 10.6965 10.6966 10.6966 12.2568 12.2570 12.8655 12.8656 12.8721 12.8721 12.8722 12.8722 12.9413 12.9414 12.9414 12.9414 12.9555 12.9555 12.9556 12.9556 13.0130 13.0130 13.1334 13.1334 13.1751 13.1752 13.1752 13.1752 13.1753 13.1753 13.1753 13.1754 13.4633 13.4633 13.4634 13.4634 13.6464 13.6466 13.6468 13.6470 13.8005 13.8006 13.8007 13.8007 13.8008 13.8008 13.8010 13.8011 13.8015 13.8015 13.8016 13.8016 13.8892 13.8892 13.8893 13.8894 13.8997 13.9000 13.9099 13.9100 13.9101 13.9101 14.0123 14.0124 14.3052 14.3174 14.3175 14.3245 k = 0.0000-0.5000-0.5000 ( 36436 PWs) bands (ev): -5.0562 -5.0560 -5.0558 -5.0557 -4.2566 -4.2565 -4.2564 -4.2563 -4.2562 -4.2560 -4.2560 -4.2560 -3.6493 -3.6490 -3.6489 -3.6488 -3.6456 -3.6455 -3.6453 -3.6452 -3.4722 -3.4721 -3.4721 -3.4719 -3.4718 -3.4717 -3.4717 -3.4716 -3.2432 -3.2431 -3.2429 -3.2427 -1.1106 -1.1105 -1.1104 -1.1104 -1.1103 -1.1102 -1.1102 -1.1101 -1.0201 -1.0200 -1.0198 -1.0197 -0.9092 -0.9090 -0.9088 -0.9088 -0.7895 -0.7894 -0.7893 -0.7891 -0.7734 -0.7732 -0.7732 -0.7731 -0.7731 -0.7730 -0.7729 -0.7728 -0.2241 -0.2239 -0.2237 -0.2237 4.1162 4.1164 4.1164 4.1165 4.1225 4.1225 4.1226 4.1226 4.1226 4.1227 4.1227 4.1228 4.1486 4.1486 4.1487 4.1487 4.6026 4.6028 4.6028 4.6029 4.9864 4.9865 4.9865 4.9865 4.9865 4.9867 4.9867 4.9867 5.1345 5.1346 5.1346 5.1347 5.1918 5.1919 5.1920 5.1920 5.1920 5.1920 5.1921 5.1922 5.3611 5.3611 5.3612 5.3613 5.6872 5.6872 5.6872 5.6873 5.7347 5.7348 5.7348 5.7349 6.1904 6.1904 6.1905 6.1905 6.5615 6.5615 6.5616 6.5616 6.5616 6.5616 6.5617 6.5617 6.6882 6.6883 6.6884 6.6885 7.0667 7.0667 7.0668 7.0669 7.0669 7.0669 7.0670 7.0670 7.0711 7.0712 7.0712 7.0713 7.2977 7.2978 7.2978 7.2979 7.3982 7.3982 7.3983 7.3983 7.4054 7.4055 7.4055 7.4055 7.4056 7.4056 7.4057 7.4057 7.5264 7.5265 7.5265 7.5266 7.9836 7.9837 7.9837 7.9838 7.9838 7.9839 7.9839 7.9840 8.0305 8.0306 8.0307 8.0308 8.0397 8.0398 8.0399 8.0400 8.1947 8.1948 8.1949 8.1949 8.4767 8.4767 8.4767 8.4768 8.4768 8.4769 8.4769 8.4770 8.5004 8.5004 8.5005 8.5006 8.6186 8.6187 8.6187 8.6188 8.6188 8.6189 8.6189 8.6190 8.6596 8.6597 8.6597 8.6598 8.7491 8.7492 8.7493 8.7494 9.1573 9.1574 9.1574 9.1575 9.1575 9.1576 9.1576 9.1576 9.5926 9.5926 9.5927 9.5927 9.9218 9.9219 9.9220 9.9220 9.9220 9.9220 9.9221 9.9221 10.0428 10.0428 10.0429 10.0430 10.0654 10.0654 10.0655 10.0656 10.0938 10.0938 10.0938 10.0940 10.1091 10.1091 10.1091 10.1091 10.1092 10.1092 10.1093 10.1093 10.1458 10.1458 10.1459 10.1459 10.1459 10.1460 10.1460 10.1460 10.2103 10.2103 10.2105 10.2105 10.2751 10.2752 10.2753 10.2753 10.2853 10.2853 10.2854 10.2855 10.3587 10.3588 10.3588 10.3590 10.3631 10.3631 10.3631 10.3632 10.3632 10.3633 10.3633 10.3634 10.4429 10.4429 10.4431 10.4431 10.5362 10.5363 10.5364 10.5365 10.5365 10.5365 10.5366 10.5367 10.5597 10.5597 10.5598 10.5599 10.6142 10.6142 10.6144 10.6144 10.6281 10.6282 10.6282 10.6283 10.6892 10.6892 10.6893 10.6895 10.6989 10.6990 10.6990 10.6990 10.6991 10.6991 10.6992 10.6992 12.5190 12.5191 12.5193 12.5193 12.9686 12.9687 12.9688 12.9689 13.0184 13.0184 13.0185 13.0185 13.0186 13.0186 13.0186 13.0187 13.0568 13.0569 13.0569 13.0570 13.3163 13.3163 13.3164 13.3165 13.3955 13.3957 13.3958 13.3958 13.4631 13.4632 13.4633 13.4633 13.4633 13.4633 13.4634 13.4634 13.5580 13.5580 13.5581 13.5581 13.5583 13.5583 13.5584 13.5584 13.8483 13.8483 13.8489 13.8491 13.9868 13.9868 13.9869 13.9870 13.9878 13.9880 13.9881 13.9882 14.1260 14.1262 14.1264 14.1265 14.2165 14.2168 14.2169 14.2172 k =-0.5000-0.5000-0.5000 ( 36120 PWs) bands (ev): -4.8397 -4.8394 -4.8394 -4.8392 -4.8392 -4.8392 -4.8388 -4.8387 -3.5828 -3.5827 -3.5826 -3.5826 -3.5826 -3.5826 -3.5824 -3.5823 -3.5553 -3.5553 -3.5552 -3.5552 -3.5551 -3.5550 -3.5550 -3.5549 -3.5549 -3.5547 -3.5547 -3.5546 -3.5546 -3.5546 -3.5545 -3.5543 -1.0731 -1.0731 -1.0731 -1.0731 -1.0729 -1.0728 -1.0728 -1.0727 -1.0727 -1.0726 -1.0726 -1.0725 -1.0725 -1.0725 -1.0723 -1.0722 -0.6997 -0.6996 -0.6995 -0.6995 -0.6995 -0.6995 -0.6994 -0.6993 -0.5140 -0.5138 -0.5138 -0.5136 -0.5136 -0.5136 -0.5133 -0.5132 4.0595 4.0596 4.0596 4.0596 4.0596 4.0596 4.0596 4.0596 4.3618 4.3618 4.3618 4.3618 4.3619 4.3619 4.3620 4.3620 4.3620 4.3620 4.3621 4.3622 4.3622 4.3622 4.3622 4.3622 5.2414 5.2416 5.2416 5.2416 5.2416 5.2416 5.2416 5.2416 5.6117 5.6117 5.6117 5.6117 5.6118 5.6118 5.6118 5.6118 5.6119 5.6119 5.6119 5.6119 5.6119 5.6120 5.6120 5.6120 5.8042 5.8042 5.8042 5.8042 5.8042 5.8042 5.8043 5.8043 6.5117 6.5117 6.5117 6.5117 6.5118 6.5118 6.5118 6.5118 6.5119 6.5119 6.5119 6.5120 6.5120 6.5120 6.5120 6.5120 7.0721 7.0721 7.0722 7.0722 7.0722 7.0722 7.0722 7.0722 7.0722 7.0723 7.0724 7.0724 7.0724 7.0724 7.0725 7.0725 7.6118 7.6119 7.6120 7.6120 7.6120 7.6120 7.6120 7.6121 7.9290 7.9290 7.9290 7.9291 7.9291 7.9291 7.9291 7.9291 7.9291 7.9292 7.9292 7.9292 7.9292 7.9292 7.9292 7.9292 8.1474 8.1474 8.1474 8.1474 8.1474 8.1474 8.1474 8.1474 8.4691 8.4691 8.4692 8.4692 8.4692 8.4693 8.4693 8.4693 8.4693 8.4694 8.4694 8.4694 8.4695 8.4695 8.4695 8.4695 8.6247 8.6248 8.6248 8.6248 8.6248 8.6249 8.6249 8.6249 9.2580 9.2580 9.2580 9.2580 9.2580 9.2581 9.2581 9.2581 9.2582 9.2582 9.2582 9.2583 9.2583 9.2583 9.2583 9.2583 10.0661 10.0661 10.0662 10.0663 10.0664 10.0664 10.0664 10.0665 10.0688 10.0688 10.0690 10.0691 10.0691 10.0691 10.0691 10.0692 10.0692 10.0693 10.0693 10.0693 10.0693 10.0693 10.0694 10.0694 10.1004 10.1004 10.1006 10.1006 10.1006 10.1006 10.1007 10.1007 10.1007 10.1008 10.1008 10.1008 10.1008 10.1009 10.1009 10.1009 10.1628 10.1629 10.1629 10.1630 10.1630 10.1630 10.1630 10.1631 10.4953 10.4953 10.4954 10.4954 10.4954 10.4955 10.4955 10.4955 10.4956 10.4956 10.4956 10.4956 10.4956 10.4957 10.4958 10.4958 10.4980 10.4984 10.4984 10.4984 10.4984 10.4984 10.4984 10.4985 10.6055 10.6057 10.6057 10.6058 10.6058 10.6058 10.6058 10.6059 10.6059 10.6059 10.6060 10.6060 10.6060 10.6060 10.6062 10.6062 10.6937 10.6939 10.6939 10.6939 10.6940 10.6941 10.6941 10.6942 12.8448 12.8448 12.8449 12.8449 12.8451 12.8451 12.8451 12.8453 13.1904 13.1904 13.1904 13.1905 13.1905 13.1906 13.1906 13.1907 13.2739 13.2740 13.2740 13.2740 13.2741 13.2741 13.2741 13.2742 13.2742 13.2742 13.2743 13.2744 13.2744 13.2745 13.2745 13.2745 13.3833 13.3833 13.3834 13.3834 13.3834 13.3835 13.3835 13.3836 13.7498 13.7499 13.7499 13.7500 13.7500 13.7500 13.7501 13.7502 13.7503 13.7503 13.7504 13.7505 13.7506 13.7506 13.7507 13.7508 14.3067 14.3071 14.3071 14.3073 14.3074 14.3076 14.3078 14.3079 the Fermi energy is 11.2455 ev ! total energy = -3299.09128499 Ry estimated scf accuracy < 0.00000694 Ry smearing contrib. (-TS) = -0.00000002 Ry internal energy E=F+TS = -3299.09128497 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = 278.70093603 Ry hartree contribution = 443.63338142 Ry xc contribution = -1319.60565506 Ry ewald contribution = -2705.51755996 Ry Hubbard energy = 3.69761259 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell convergence has been achieved in 18 iterations Writing all to output data dir ./output/fes2.save/ init_run : 942.03s CPU 944.17s WALL ( 1 calls) electrons : 24378.05s CPU 24447.90s WALL ( 1 calls) Called by init_run: wfcinit : 908.69s CPU 909.97s WALL ( 1 calls) potinit : 1.22s CPU 1.38s WALL ( 1 calls) hinit0 : 2.28s CPU 2.33s WALL ( 1 calls) Called by electrons: c_bands : 21270.20s CPU 21313.03s WALL ( 19 calls) sum_band : 2563.44s CPU 2578.42s WALL ( 19 calls) v_of_rho : 15.34s CPU 16.30s WALL ( 19 calls) newd : 555.94s CPU 567.65s WALL ( 19 calls) mix_rho : 1.96s CPU 2.03s WALL ( 19 calls) Called by c_bands: init_us_2 : 17.52s CPU 17.59s WALL ( 320 calls) init_us_2:cp : 17.51s CPU 17.59s WALL ( 320 calls) cegterg : 21179.81s CPU 21222.56s WALL ( 153 calls) Called by *egterg: cdiaghg : 621.47s CPU 628.25s WALL ( 767 calls) h_psi : 10065.53s CPU 10087.47s WALL ( 783 calls) s_psi : 4442.54s CPU 4442.63s WALL ( 791 calls) g_psi : 2.97s CPU 2.98s WALL ( 622 calls) Called by h_psi: h_psi:calbec : 4402.89s CPU 4403.91s WALL ( 783 calls) vloc_psi : 611.34s CPU 627.51s WALL ( 783 calls) add_vuspsi : 4312.72s CPU 4312.78s WALL ( 783 calls) vhpsi : 735.15s CPU 735.26s WALL ( 783 calls) General routines calbec : 6898.93s CPU 6900.54s WALL ( 1878 calls) fft : 8.09s CPU 8.60s WALL ( 471 calls) ffts : 0.51s CPU 0.52s WALL ( 76 calls) fftw : 656.43s CPU 673.79s WALL ( 345338 calls) interpolate : 1.20s CPU 1.23s WALL ( 38 calls) davcio : 0.00s CPU 0.13s WALL ( 8 calls) Parallel routines Hubbard U routines new_ns : 167.62s CPU 167.65s WALL ( 19 calls) vhpsi : 735.15s CPU 735.26s WALL ( 783 calls) PWSCF : 7h 2m CPU 7h 3m WALL This run was terminated on: 6:45:36 8Mar2023 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=