MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found Program PWSCF v.7.1 starts on 19Jul2023 at 8:49: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 16 processor cores Number of MPI processes: 16 Threads/MPI process: 1 MPI processes distributed on 1 nodes 764385 MiB available memory on the printing compute node when the environment starts Reading input from betaNiOHIrsup101smearing2.in Warning: card &CELL ignored Warning: card CELL_DYNAMICS = 'BFGS' ignored Warning: card PRESS = 1.D-3 ignored Warning: card / ignored Warning: card * ignored 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 Ni.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want R & G space division: proc/nbgrp/npool/nimage = 16 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 4282 1711 445 787574 199233 26419 Max 4283 1712 446 787579 199236 26422 Sum 68523 27387 7129 12601235 3187753 422729 Using Slab Decomposition bravais-lattice index = 14 lattice parameter (alat) = 40.4299 a.u. unit-cell volume = 17951.2864 (a.u.)^3 number of atoms/cell = 134 number of atomic types = 4 number of electrons = 652.00 number of Kohn-Sham states= 391 kinetic-energy cutoff = 120.0000 Ry charge density cutoff = 1200.0000 Ry scf convergence threshold = 1.0E-05 mixing beta = 0.7000 number of iterations used = 8 local-TF mixing energy convergence thresh.= 1.0E-04 force convergence thresh. = 1.0E-04 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) nstep = 50 Hubbard projectors: ortho-atomic Hubbard parameters of DFT+U (Dudarev formulation) in eV: U(Ni-3d) = 7.0882 U(O-2p) = 7.9998 Internal variables: lda_plus_u = T, lda_plus_u_kind = 0 celldm(1)= 40.429935 celldm(2)= 0.439111 celldm(3)= 0.714302 celldm(4)= 0.000000 celldm(5)= -0.500000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.439111 0.000000 ) a(3) = ( -0.357151 0.000000 0.618603 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.577350 ) b(2) = ( 0.000000 2.277330 0.000000 ) b(3) = ( 0.000000 0.000000 1.616544 ) PseudoPot. # 1 for Ni read from file: ../pseudo/Ni.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5ff1852b7378bc77e2c6a610616dbeb9 Pseudo is Projector augmented-wave + core cor, Zval = 10.0 Generated using 'atomic' code by A. Dal Corso v.7.1 Shape of augmentation charge: PSQ Using radial grid of 1195 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 H read from file: ../pseudo/H.pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: f52b6d4d1c606e5624b1dc7b2218f220 Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.1 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: ../pseudo/O.pbe-kjpaw.UPF MD5 check sum: c7f41d994d4e90c1781f5cd713c45011 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Ir read from file: ../pseudo/Ir_pbe_v1.2.uspp.F.UPF MD5 check sum: 8836f839c3459d2b385c504ce6d91f2c Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated by new atomic code, or converted to UPF format Using radial grid of 983 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Ni 10.00 58.69300 Ni( 1.00) H 1.00 1.00790 H ( 1.00) O 6.00 15.99900 O ( 1.00) Ir 15.00 191.00000 Ir( 1.00) Starting charge structure atomic species charge Ni 2.000 H 1.000 O -2.000 Ir 4.000 Starting magnetic structure atomic species magnetization Ni 1.000 H 0.000 O 0.000 Ir 1.000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( -0.0235327 0.0975801 0.1252666 ) 3 H tau( 3) = ( 0.0508525 0.0487900 0.0809344 ) 4 O tau( 4) = ( -0.0454760 0.0975801 0.1632736 ) 5 O tau( 5) = ( 0.0727952 0.0487900 0.0429286 ) 6 Ni tau( 6) = ( 0.1463700 0.0000000 0.0000000 ) 7 H tau( 7) = ( 0.1228373 0.0975801 0.1252666 ) 8 H tau( 8) = ( 0.1972235 0.0487900 0.0809344 ) 9 O tau( 9) = ( 0.1008940 0.0975801 0.1632736 ) 10 O tau( 10) = ( 0.2191662 0.0487900 0.0429286 ) 11 Ni tau( 11) = ( 0.2927410 0.0000000 0.0000000 ) 12 H tau( 12) = ( 0.2692083 0.0975801 0.1252666 ) 13 H tau( 13) = ( 0.3435935 0.0487900 0.0809344 ) 14 O tau( 14) = ( 0.2472650 0.0975801 0.1632736 ) 15 O tau( 15) = ( 0.3655362 0.0487900 0.0429286 ) 16 Ni tau( 16) = ( 0.0000000 0.1463701 0.0000000 ) 17 H tau( 17) = ( -0.0235327 0.2439506 0.1252666 ) 18 H tau( 18) = ( 0.0508525 0.1951602 0.0809344 ) 19 O tau( 19) = ( -0.0454757 0.2439506 0.1632730 ) 20 O tau( 20) = ( 0.0727952 0.1951602 0.0429286 ) 21 Ni tau( 21) = ( 0.1463700 0.1463701 0.0000000 ) 22 H tau( 22) = ( 0.1228373 0.2439506 0.1252666 ) 23 H tau( 23) = ( 0.1972235 0.1951602 0.0809344 ) 24 O tau( 24) = ( 0.1008943 0.2439506 0.1632730 ) 25 O tau( 25) = ( 0.2191662 0.1951602 0.0429286 ) 26 Ni tau( 26) = ( 0.2927410 0.1463701 0.0000000 ) 27 H tau( 27) = ( 0.2692083 0.2439506 0.1252666 ) 28 H tau( 28) = ( 0.3435935 0.1951602 0.0809344 ) 29 O tau( 29) = ( 0.2472650 0.2439506 0.1632736 ) 30 O tau( 30) = ( 0.3655362 0.1951602 0.0429286 ) 31 Ni tau( 31) = ( 0.0000000 0.2927407 0.0000000 ) 32 H tau( 32) = ( -0.0235327 0.3903208 0.1252666 ) 33 H tau( 33) = ( 0.0508525 0.3415307 0.0809344 ) 34 O tau( 34) = ( -0.0454760 0.3903208 0.1632736 ) 35 O tau( 35) = ( 0.0727952 0.3415307 0.0429286 ) 36 Ni tau( 36) = ( 0.1463700 0.2927407 0.0000000 ) 37 H tau( 37) = ( 0.1228373 0.3903208 0.1252666 ) 38 H tau( 38) = ( 0.1972235 0.3415307 0.0809344 ) 39 O tau( 39) = ( 0.1008943 0.3903208 0.1632730 ) 40 O tau( 40) = ( 0.2191662 0.3415307 0.0429286 ) 41 Ni tau( 41) = ( 0.2927410 0.2927407 0.0000000 ) 42 H tau( 42) = ( 0.2692083 0.3903208 0.1252666 ) 43 H tau( 43) = ( 0.3435935 0.3415307 0.0809344 ) 44 O tau( 44) = ( 0.2472650 0.3903208 0.1632736 ) 45 O tau( 45) = ( 0.3655362 0.3415307 0.0429286 ) 46 Ni tau( 46) = ( -0.1190484 0.0000000 0.2061979 ) 47 H tau( 47) = ( -0.1425832 0.0975801 0.3314681 ) 48 H tau( 48) = ( -0.0681976 0.0487900 0.2871353 ) 49 O tau( 49) = ( -0.1645266 0.0975801 0.3694751 ) 50 O tau( 50) = ( -0.0462543 0.0487900 0.2491283 ) 51 Ni tau( 51) = ( 0.0273216 -0.0000004 0.2061979 ) 52 H tau( 52) = ( 0.0037868 0.0975801 0.3314681 ) 53 H tau( 53) = ( 0.0781734 0.0487900 0.2871353 ) 54 O tau( 54) = ( -0.0181566 0.0975801 0.3694751 ) 55 O tau( 55) = ( 0.1001167 0.0487900 0.2491283 ) 56 Ni tau( 56) = ( 0.1736916 -0.0000004 0.2061979 ) 57 H tau( 57) = ( 0.1501578 0.0975801 0.3314681 ) 58 H tau( 58) = ( 0.2245434 0.0487900 0.2871353 ) 59 O tau( 59) = ( 0.1282144 0.0975801 0.3694751 ) 60 O tau( 60) = ( 0.2464867 0.0487900 0.2491283 ) 61 Ni tau( 61) = ( -0.1190484 0.1463706 0.2061979 ) 62 H tau( 62) = ( -0.1425832 0.2439506 0.3314681 ) 63 H tau( 63) = ( -0.0681976 0.1951602 0.2871353 ) 64 O tau( 64) = ( -0.1645266 0.2439506 0.3694751 ) 65 O tau( 65) = ( -0.0462543 0.1951602 0.2491283 ) 66 Ni tau( 66) = ( 0.0273216 0.1463706 0.2061979 ) 67 H tau( 67) = ( 0.0037868 0.2439506 0.3314681 ) 68 H tau( 68) = ( 0.0781734 0.1951602 0.2871353 ) 69 O tau( 69) = ( -0.0181566 0.2439506 0.3694751 ) 70 O tau( 70) = ( 0.1001167 0.1951602 0.2491283 ) 71 Ni tau( 71) = ( 0.1736926 0.1463701 0.2061979 ) 72 H tau( 72) = ( 0.1501578 0.2439506 0.3314681 ) 73 H tau( 73) = ( 0.2245434 0.1951602 0.2871353 ) 74 O tau( 74) = ( 0.1282144 0.2439506 0.3694751 ) 75 O tau( 75) = ( 0.2464867 0.1951602 0.2491283 ) 76 Ni tau( 76) = ( -0.1190484 0.2927411 0.2061979 ) 77 H tau( 77) = ( -0.1425832 0.3903208 0.3314681 ) 78 H tau( 78) = ( -0.0681976 0.3415307 0.2871353 ) 79 O tau( 79) = ( -0.1645266 0.3903208 0.3694751 ) 80 O tau( 80) = ( -0.0462543 0.3415307 0.2491283 ) 81 Ni tau( 81) = ( 0.0273216 0.2927407 0.2061979 ) 82 H tau( 82) = ( 0.0037868 0.3903208 0.3314681 ) 83 H tau( 83) = ( 0.0781734 0.3415307 0.2871353 ) 84 O tau( 84) = ( -0.0181566 0.3903208 0.3694751 ) 85 O tau( 85) = ( 0.1001167 0.3415307 0.2491283 ) 86 Ni tau( 86) = ( 0.1736916 0.2927411 0.2061979 ) 87 H tau( 87) = ( 0.1501578 0.3903208 0.3314681 ) 88 H tau( 88) = ( 0.2245434 0.3415307 0.2871353 ) 89 O tau( 89) = ( 0.1282144 0.3903208 0.3694751 ) 90 O tau( 90) = ( 0.2464867 0.3415307 0.2491283 ) 91 Ni tau( 91) = ( -0.2381025 0.0000000 0.4124056 ) 92 H tau( 92) = ( -0.2616334 0.0975801 0.5376691 ) 93 H tau( 93) = ( -0.1872482 0.0487900 0.4933369 ) 94 O tau( 94) = ( -0.2835760 0.0975801 0.5756748 ) 95 O tau( 95) = ( -0.1653048 0.0487900 0.4553299 ) 96 Ni tau( 96) = ( -0.0917315 0.0000004 0.4124056 ) 97 H tau( 97) = ( -0.1152634 0.0975801 0.5376691 ) 98 H tau( 98) = ( -0.0408772 0.0487900 0.4933369 ) 99 O tau( 99) = ( -0.1372060 0.0975801 0.5756748 ) 100 O tau( 100) = ( -0.0189342 0.0487900 0.4553305 ) 101 Ni tau( 101) = ( 0.0546385 0.0000004 0.4124056 ) 102 H tau( 102) = ( 0.0311076 0.0975801 0.5376691 ) 103 H tau( 103) = ( 0.1054928 0.0487900 0.4933369 ) 104 O tau( 104) = ( 0.0091650 0.0975801 0.5756748 ) 105 O tau( 105) = ( 0.1274362 0.0487900 0.4553299 ) 106 Ni tau( 106) = ( -0.2381025 0.1463697 0.4124056 ) 107 H tau( 107) = ( -0.2616334 0.2439506 0.5376691 ) 108 H tau( 108) = ( -0.1872482 0.1951602 0.4933369 ) 109 O tau( 109) = ( -0.2835760 0.2439506 0.5756748 ) 110 O tau( 110) = ( -0.1653048 0.1951602 0.4553299 ) 111 Ni tau( 111) = ( -0.0917315 0.1463697 0.4124056 ) 112 H tau( 112) = ( -0.1152634 0.2439506 0.5376691 ) 113 H tau( 113) = ( -0.0408772 0.1951602 0.4933369 ) 114 O tau( 114) = ( -0.1372060 0.2439506 0.5756748 ) 115 O tau( 115) = ( -0.0189342 0.1951602 0.4553305 ) 116 Ir tau( 116) = ( 0.0546385 0.1463701 0.4124056 ) 117 H tau( 117) = ( 0.0311076 0.2439506 0.5376691 ) 118 O tau( 118) = ( 0.0091650 0.2439506 0.5756748 ) 119 O tau( 119) = ( 0.1274358 0.1951602 0.4553305 ) 120 Ni tau( 120) = ( -0.2381025 0.2927402 0.4124056 ) 121 H tau( 121) = ( -0.2616334 0.3903208 0.5376691 ) 122 H tau( 122) = ( -0.1872482 0.3415307 0.4933369 ) 123 O tau( 123) = ( -0.2835760 0.3903208 0.5756748 ) 124 O tau( 124) = ( -0.1653048 0.3415307 0.4553299 ) 125 Ni tau( 125) = ( -0.0917325 0.2927407 0.4124056 ) 126 H tau( 126) = ( -0.1152634 0.3903208 0.5376691 ) 127 H tau( 127) = ( -0.0408772 0.3415307 0.4933369 ) 128 O tau( 128) = ( -0.1372060 0.3903208 0.5756748 ) 129 O tau( 129) = ( -0.0189338 0.3415307 0.4553299 ) 130 Ni tau( 130) = ( 0.0546385 0.2927402 0.4124056 ) 131 H tau( 131) = ( 0.0311076 0.3903208 0.5376691 ) 132 H tau( 132) = ( 0.1054928 0.3415307 0.4933369 ) 133 O tau( 133) = ( 0.0091650 0.3903208 0.5756748 ) 134 O tau( 134) = ( 0.1274362 0.3415307 0.4553299 ) number of k points= 4 Gaussian smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.8082722), wk = 0.2500000 k( 3) = ( 0.0000000 -1.1386648 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -1.1386648 -0.8082722), wk = 0.2500000 Dense grid: 12601235 G-vectors FFT dimensions: ( 450, 200, 320) Smooth grid: 3187753 G-vectors FFT dimensions: ( 288, 125, 216) Estimated max dynamical RAM per process > 8.26 GB Estimated total dynamical RAM > 132.19 GB Generating pointlists ... new r_m : 0.0403 (alat units) 1.6274 (a.u.) for type 1 new r_m : 0.0181 (alat units) 0.7319 (a.u.) for type 2 new r_m : 0.0181 (alat units) 0.7319 (a.u.) for type 3 new r_m : 0.0403 (alat units) 1.6274 (a.u.) for type 4 Initial potential from superposition of free atoms starting charge 650.6288, renormalised to 652.0000 negative rho (up, down): 2.677E-01 5.288E-04 STARTING HUBBARD OCCUPATIONS: =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 1 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 4 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 5 ------------------------ Tr[ns( 5)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 5 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 6 ------------------------ Tr[ns( 6)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 6 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 9 ------------------------ Tr[ns( 9)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 9 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 10 ------------------------ Tr[ns( 10)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 10 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 11 ------------------------ Tr[ns( 11)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 11 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 14 ------------------------ Tr[ns( 14)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 14 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 15 ------------------------ Tr[ns( 15)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 15 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 16 ------------------------ Tr[ns( 16)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 16 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 19 ------------------------ Tr[ns( 19)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 19 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 20 ------------------------ Tr[ns( 20)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 20 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 21 ------------------------ Tr[ns( 21)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 21 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 24 ------------------------ Tr[ns( 24)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 24 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 25 ------------------------ Tr[ns( 25)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 25 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 26 ------------------------ Tr[ns( 26)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 26 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 29 ------------------------ Tr[ns( 29)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 29 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 30 ------------------------ Tr[ns( 30)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 30 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 31 ------------------------ Tr[ns( 31)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 31 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 34 ------------------------ Tr[ns( 34)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 34 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 35 ------------------------ Tr[ns( 35)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 35 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 36 ------------------------ Tr[ns( 36)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 36 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 39 ------------------------ Tr[ns( 39)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 39 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 40 ------------------------ Tr[ns( 40)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 40 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 41 ------------------------ Tr[ns( 41)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 41 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 44 ------------------------ Tr[ns( 44)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 44 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 45 ------------------------ Tr[ns( 45)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 45 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 46 ------------------------ Tr[ns( 46)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 46 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 49 ------------------------ Tr[ns( 49)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 49 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 50 ------------------------ Tr[ns( 50)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 50 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 51 ------------------------ Tr[ns( 51)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 51 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 54 ------------------------ Tr[ns( 54)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 54 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 55 ------------------------ Tr[ns( 55)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 55 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 56 ------------------------ Tr[ns( 56)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 56 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 59 ------------------------ Tr[ns( 59)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 59 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 60 ------------------------ Tr[ns( 60)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 60 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 61 ------------------------ Tr[ns( 61)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 61 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 64 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 65 ------------------------ Tr[ns( 65)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 65 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 66 ------------------------ Tr[ns( 66)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 66 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 69 ------------------------ Tr[ns( 69)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 69 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 70 ------------------------ Tr[ns( 70)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 70 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 71 ------------------------ Tr[ns( 71)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 71 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 74 ------------------------ Tr[ns( 74)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 74 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 75 ------------------------ Tr[ns( 75)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 75 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 76 ------------------------ Tr[ns( 76)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 76 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 79 ------------------------ Tr[ns( 79)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 79 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 80 ------------------------ Tr[ns( 80)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 80 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 81 ------------------------ Tr[ns( 81)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 81 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 84 ------------------------ Tr[ns( 84)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 84 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 85 ------------------------ Tr[ns( 85)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 85 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 86 ------------------------ Tr[ns( 86)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 86 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 89 ------------------------ Tr[ns( 89)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 89 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 90 ------------------------ Tr[ns( 90)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 90 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 91 ------------------------ Tr[ns( 91)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 91 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 94 ------------------------ Tr[ns( 94)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 94 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 95 ------------------------ Tr[ns( 95)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 95 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 96 ------------------------ Tr[ns( 96)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 96 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 99 ------------------------ Tr[ns( 99)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 99 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 100 ------------------------ Tr[ns(100)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 100 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 101 ------------------------ Tr[ns(101)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 101 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 104 ------------------------ Tr[ns(104)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 104 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 105 ------------------------ Tr[ns(105)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 105 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 106 ------------------------ Tr[ns(106)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 106 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 109 ------------------------ Tr[ns(109)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 109 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 110 ------------------------ Tr[ns(110)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 110 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 111 ------------------------ Tr[ns(111)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 111 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 114 ------------------------ Tr[ns(114)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 114 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 115 ------------------------ Tr[ns(115)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 115 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 118 ------------------------ Tr[ns(118)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 118 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 119 ------------------------ Tr[ns(119)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 119 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 120 ------------------------ Tr[ns(120)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 120 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 123 ------------------------ Tr[ns(123)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 123 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 124 ------------------------ Tr[ns(124)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 124 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 125 ------------------------ Tr[ns(125)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 125 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 128 ------------------------ Tr[ns(128)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 128 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 129 ------------------------ Tr[ns(129)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 129 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 130 ------------------------ Tr[ns(130)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 130 = 2.00000 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: 0.600 0.600 0.600 0.600 0.600 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.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 133 ------------------------ Tr[ns(133)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 133 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 134 ------------------------ Tr[ns(134)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 134 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 Number of occupied Hubbard levels = 424.0000 Atomic wfc used for Hubbard projectors are orthogonalized Starting wfcs are 515 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 463.8 secs Self-consistent Calculation iteration # 1 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.2 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.90209 4.88500 9.78709 Atomic magnetic moment for atom 1 = 0.01709 SPIN 1 eigenvalues: 0.977 0.978 0.979 0.983 0.984 eigenvectors (columns): 0.216 0.390 -0.071 -0.795 -0.404 -0.280 0.218 0.927 0.009 -0.121 0.078 -0.091 -0.076 0.435 -0.889 -0.442 -0.775 0.031 -0.418 -0.167 0.820 -0.438 0.359 -0.054 0.060 occupation matrix ns (before diag.): 0.982 0.000 0.000 0.002 -0.000 0.000 0.979 0.001 -0.000 0.001 0.000 0.001 0.984 -0.000 -0.001 0.002 -0.000 -0.000 0.979 0.000 -0.000 0.001 -0.001 0.000 0.978 SPIN 2 eigenvalues: 0.974 0.975 0.976 0.980 0.981 eigenvectors (columns): 0.106 0.583 -0.041 -0.041 -0.803 -0.666 0.051 -0.738 0.095 -0.018 -0.026 -0.160 0.141 0.961 -0.176 -0.099 -0.781 0.018 -0.240 -0.568 -0.731 0.149 0.659 -0.094 -0.017 occupation matrix ns (before diag.): 0.979 0.000 0.001 0.003 0.000 0.000 0.975 0.000 -0.000 -0.001 0.001 0.000 0.980 -0.001 -0.000 0.003 -0.000 -0.001 0.977 0.000 0.000 -0.001 -0.000 0.000 0.975 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 1.86792 1.86665 3.73457 Atomic magnetic moment for atom 4 = 0.00127 SPIN 1 eigenvalues: 0.540 0.642 0.686 eigenvectors (columns): 0.943 -0.181 -0.278 0.329 0.620 0.712 0.044 -0.763 0.645 occupation matrix ns (before diag.): 0.555 -0.040 -0.012 -0.040 0.653 0.019 -0.012 0.019 0.660 SPIN 2 eigenvalues: 0.536 0.646 0.685 eigenvectors (columns): 0.957 -0.153 -0.248 0.270 0.788 0.554 0.110 -0.597 0.795 occupation matrix ns (before diag.): 0.548 -0.034 -0.019 -0.034 0.650 0.014 -0.019 0.014 0.669 ------------------------ ATOM 5 ------------------------ Tr[ns( 5)] (up, down, total) = 1.11063 1.10509 2.21572 Atomic magnetic moment for atom 5 = 0.00555 SPIN 1 eigenvalues: 0.315 0.355 0.441 eigenvectors (columns): 0.148 -0.794 -0.589 -0.801 0.253 -0.543 -0.581 -0.552 0.598 occupation matrix ns (before diag.): 0.384 0.032 -0.027 0.032 0.355 -0.047 -0.027 -0.047 0.372 SPIN 2 eigenvalues: 0.302 0.356 0.447 eigenvectors (columns): 0.090 0.822 -0.562 0.740 -0.432 -0.514 0.666 0.370 0.648 occupation matrix ns (before diag.): 0.385 0.023 -0.036 0.023 0.350 -0.057 -0.036 -0.057 0.370 ------------------------ ATOM 6 ------------------------ Tr[ns( 6)] (up, down, total) = 4.82787 4.84185 9.66972 Atomic magnetic moment for atom 6 = -0.01398 SPIN 1 eigenvalues: 0.963 0.964 0.965 0.967 0.970 eigenvectors (columns): 0.116 -0.426 -0.843 -0.298 0.074 0.701 -0.082 0.048 0.080 -0.703 0.042 0.643 -0.065 -0.752 -0.123 0.055 0.627 -0.514 0.582 0.014 0.701 0.064 0.136 -0.032 0.697 occupation matrix ns (before diag.): 0.965 -0.001 0.001 -0.000 0.000 -0.001 0.966 0.000 -0.000 -0.003 0.001 0.000 0.966 -0.001 -0.000 -0.000 -0.000 -0.001 0.965 -0.000 0.000 -0.003 -0.000 -0.000 0.966 SPIN 2 eigenvalues: 0.965 0.967 0.968 0.969 0.972 eigenvectors (columns): -0.127 0.359 -0.912 -0.131 0.077 -0.696 0.018 0.032 0.080 -0.713 0.007 -0.619 -0.145 -0.764 -0.115 -0.004 -0.694 -0.358 0.624 0.040 -0.707 -0.085 0.133 -0.066 0.687 occupation matrix ns (before diag.): 0.968 -0.000 0.000 0.000 0.000 -0.000 0.969 0.000 -0.000 -0.003 0.000 0.000 0.968 -0.001 -0.000 0.000 -0.000 -0.001 0.968 0.000 0.000 -0.003 -0.000 0.000 0.969 ------------------------ ATOM 9 ------------------------ Tr[ns( 9)] (up, down, total) = 0.18725 0.16889 0.35614 Atomic magnetic moment for atom 9 = 0.01836 SPIN 1 eigenvalues: 0.014 0.037 0.137 eigenvectors (columns): -0.226 -0.369 -0.901 0.397 0.810 -0.432 0.890 -0.455 -0.037 occupation matrix ns (before diag.): 0.117 0.041 0.008 0.041 0.052 -0.006 0.008 -0.006 0.019 SPIN 2 eigenvalues: 0.008 0.033 0.128 eigenvectors (columns): -0.184 -0.309 -0.933 0.333 0.874 -0.355 0.925 -0.376 -0.058 occupation matrix ns (before diag.): 0.115 0.033 0.009 0.033 0.042 -0.006 0.009 -0.006 0.012 ------------------------ ATOM 10 ------------------------ Tr[ns( 10)] (up, down, total) = 0.08112 0.07947 0.16059 Atomic magnetic moment for atom 10 = 0.00165 SPIN 1 eigenvalues: 0.002 0.004 0.075 eigenvectors (columns): -0.256 0.891 0.374 0.332 -0.282 0.900 -0.908 -0.355 0.224 occupation matrix ns (before diag.): 0.014 0.024 0.005 0.024 0.061 0.015 0.005 0.015 0.006 SPIN 2 eigenvalues: 0.001 0.002 0.076 eigenvectors (columns): -0.169 0.879 0.446 0.282 -0.390 0.876 -0.944 -0.274 0.182 occupation matrix ns (before diag.): 0.017 0.029 0.006 0.029 0.059 0.012 0.006 0.012 0.004 ------------------------ ATOM 11 ------------------------ Tr[ns( 11)] (up, down, total) = 4.82236 4.83784 9.66020 Atomic magnetic moment for atom 11 = -0.01548 SPIN 1 eigenvalues: 0.961 0.963 0.964 0.965 0.968 eigenvectors (columns): 0.068 0.439 0.862 -0.216 0.116 0.672 0.143 0.012 0.169 -0.706 0.071 -0.445 0.035 -0.862 -0.229 0.158 -0.767 0.465 0.401 0.099 0.716 0.038 -0.199 -0.141 0.653 occupation matrix ns (before diag.): 0.964 -0.001 0.000 0.001 0.000 -0.001 0.965 0.000 -0.000 -0.003 0.000 0.000 0.965 -0.001 -0.001 0.001 -0.000 -0.001 0.963 -0.000 0.000 -0.003 -0.001 -0.000 0.965 SPIN 2 eigenvalues: 0.964 0.966 0.968 0.969 0.971 eigenvectors (columns): 0.089 0.387 0.900 -0.102 0.144 0.680 0.132 0.007 0.157 -0.704 0.061 -0.415 0.108 -0.876 -0.213 0.158 -0.811 0.365 0.417 0.097 0.708 0.042 -0.210 -0.156 0.655 occupation matrix ns (before diag.): 0.968 -0.001 0.000 0.001 0.000 -0.001 0.968 0.000 -0.000 -0.003 0.000 0.000 0.968 -0.001 -0.000 0.001 -0.000 -0.001 0.966 -0.000 0.000 -0.003 -0.000 -0.000 0.968 ------------------------ ATOM 14 ------------------------ Tr[ns( 14)] (up, down, total) = 0.00042 0.00035 0.00077 Atomic magnetic moment for atom 14 = 0.00008 SPIN 1 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): 0.064 0.365 -0.929 -0.292 0.897 0.332 0.954 0.250 0.164 occupation matrix ns (before diag.): 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 SPIN 2 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): -0.023 0.247 -0.969 -0.588 0.780 0.213 0.808 0.575 0.127 occupation matrix ns (before diag.): 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 ------------------------ ATOM 15 ------------------------ Tr[ns( 15)] (up, down, total) = 0.00021 0.00017 0.00038 Atomic magnetic moment for atom 15 = 0.00003 SPIN 1 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): -0.029 0.997 -0.065 0.918 0.001 -0.397 0.396 0.071 0.915 occupation matrix ns (before diag.): 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 SPIN 2 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): -0.581 0.804 -0.127 0.766 0.488 -0.418 0.274 0.341 0.899 occupation matrix ns (before diag.): 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 ------------------------ ATOM 16 ------------------------ Tr[ns( 16)] (up, down, total) = 4.90201 4.88518 9.78720 Atomic magnetic moment for atom 16 = 0.01683 SPIN 1 eigenvalues: 0.977 0.978 0.979 0.983 0.984 eigenvectors (columns): 0.206 0.404 -0.090 -0.796 -0.391 -0.299 0.218 0.921 -0.011 -0.122 0.081 -0.078 -0.068 0.428 -0.894 -0.416 -0.785 0.022 -0.423 -0.174 0.829 -0.408 0.373 -0.060 0.053 occupation matrix ns (before diag.): 0.982 0.000 0.000 0.002 -0.000 0.000 0.979 0.001 0.000 0.001 0.000 0.001 0.984 0.000 -0.001 0.002 0.000 0.000 0.979 0.000 -0.000 0.001 -0.001 0.000 0.978 SPIN 2 eigenvalues: 0.974 0.975 0.976 0.980 0.981 eigenvectors (columns): 0.051 -0.570 -0.027 -0.000 0.820 -0.646 -0.021 -0.756 -0.101 0.001 -0.020 0.176 0.141 -0.966 0.128 -0.038 0.800 -0.018 0.217 0.557 -0.760 -0.064 0.638 0.100 0.023 occupation matrix ns (before diag.): 0.979 0.000 0.001 0.003 0.000 0.000 0.975 0.000 -0.000 -0.001 0.001 0.000 0.980 -0.001 -0.000 0.003 -0.000 -0.001 0.977 0.000 0.000 -0.001 -0.000 0.000 0.975 ------------------------ ATOM 19 ------------------------ Tr[ns( 19)] (up, down, total) = 1.86338 1.83557 3.69896 Atomic magnetic moment for atom 19 = 0.02781 SPIN 1 eigenvalues: 0.539 0.636 0.689 eigenvectors (columns): 0.952 -0.190 -0.242 0.304 0.694 0.652 0.044 -0.694 0.718 occupation matrix ns (before diag.): 0.551 -0.037 -0.013 -0.037 0.649 0.024 -0.013 0.024 0.663 SPIN 2 eigenvalues: 0.528 0.641 0.667 eigenvectors (columns): -0.971 -0.162 -0.176 -0.218 0.900 0.376 -0.097 -0.404 0.910 occupation matrix ns (before diag.): 0.535 -0.026 -0.015 -0.026 0.639 0.006 -0.015 0.006 0.661 ------------------------ ATOM 20 ------------------------ Tr[ns( 20)] (up, down, total) = 1.11122 1.10844 2.21967 Atomic magnetic moment for atom 20 = 0.00278 SPIN 1 eigenvalues: 0.317 0.350 0.444 eigenvectors (columns): 0.116 -0.791 -0.601 -0.799 0.285 -0.530 -0.590 -0.542 0.599 occupation matrix ns (before diag.): 0.383 0.033 -0.032 0.033 0.356 -0.045 -0.032 -0.045 0.372 SPIN 2 eigenvalues: 0.302 0.358 0.448 eigenvectors (columns): 0.105 0.822 -0.560 0.716 -0.453 -0.531 0.690 0.346 0.636 occupation matrix ns (before diag.): 0.386 0.022 -0.036 0.022 0.355 -0.058 -0.036 -0.058 0.368 ------------------------ ATOM 21 ------------------------ Tr[ns( 21)] (up, down, total) = 4.82797 4.84193 9.66989 Atomic magnetic moment for atom 21 = -0.01396 SPIN 1 eigenvalues: 0.963 0.964 0.965 0.966 0.970 eigenvectors (columns): 0.130 -0.364 -0.881 -0.261 0.077 0.696 -0.097 0.053 0.097 -0.703 0.073 0.619 -0.027 -0.772 -0.122 0.073 0.689 -0.441 0.570 0.023 0.699 0.028 0.160 -0.026 0.696 occupation matrix ns (before diag.): 0.965 -0.001 0.000 0.000 0.000 -0.001 0.966 0.000 -0.000 -0.003 0.000 0.000 0.966 -0.001 -0.000 0.000 -0.000 -0.001 0.965 -0.000 0.000 -0.003 -0.000 -0.000 0.966 SPIN 2 eigenvalues: 0.965 0.967 0.968 0.969 0.973 eigenvectors (columns): 0.059 -0.403 -0.876 -0.242 0.085 0.696 -0.055 -0.018 0.077 -0.712 -0.004 0.624 -0.088 -0.765 -0.132 0.019 0.663 -0.462 0.587 0.042 0.716 0.073 0.101 -0.074 0.683 occupation matrix ns (before diag.): 0.968 -0.000 0.000 0.000 0.000 -0.000 0.969 0.000 -0.000 -0.004 0.000 0.000 0.968 -0.001 -0.000 0.000 -0.000 -0.001 0.968 -0.000 0.000 -0.004 -0.000 -0.000 0.969 ------------------------ ATOM 24 ------------------------ Tr[ns( 24)] (up, down, total) = 0.18318 0.16382 0.34701 Atomic magnetic moment for atom 24 = 0.01936 SPIN 1 eigenvalues: 0.012 0.036 0.135 eigenvectors (columns): -0.215 -0.369 -0.904 0.385 0.819 -0.425 0.897 -0.440 -0.034 occupation matrix ns (before diag.): 0.116 0.040 0.008 0.040 0.050 -0.007 0.008 -0.007 0.017 SPIN 2 eigenvalues: 0.008 0.030 0.125 eigenvectors (columns): -0.165 -0.303 -0.938 0.259 0.905 -0.338 0.952 -0.299 -0.071 occupation matrix ns (before diag.): 0.113 0.031 0.010 0.031 0.040 -0.003 0.010 -0.003 0.011 ------------------------ ATOM 25 ------------------------ Tr[ns( 25)] (up, down, total) = 0.08197 0.07691 0.15887 Atomic magnetic moment for atom 25 = 0.00506 SPIN 1 eigenvalues: 0.002 0.004 0.076 eigenvectors (columns): -0.238 0.895 0.377 0.334 -0.289 0.897 -0.912 -0.339 0.230 occupation matrix ns (before diag.): 0.014 0.024 0.006 0.024 0.062 0.016 0.006 0.016 0.006 SPIN 2 eigenvalues: 0.001 0.002 0.074 eigenvectors (columns): -0.157 0.884 0.441 0.285 -0.387 0.877 -0.946 -0.264 0.191 occupation matrix ns (before diag.): 0.016 0.028 0.006 0.028 0.057 0.012 0.006 0.012 0.004 ------------------------ ATOM 26 ------------------------ Tr[ns( 26)] (up, down, total) = 4.82242 4.83769 9.66011 Atomic magnetic moment for atom 26 = -0.01527 SPIN 1 eigenvalues: 0.962 0.963 0.964 0.965 0.968 eigenvectors (columns): -0.034 -0.398 0.894 -0.167 0.116 0.622 -0.262 0.025 0.129 -0.725 0.172 0.449 0.068 -0.858 -0.165 0.268 0.735 0.416 0.460 0.061 0.714 -0.175 -0.152 -0.087 0.655 occupation matrix ns (before diag.): 0.964 -0.000 0.000 0.000 0.000 -0.000 0.965 0.000 -0.000 -0.003 0.000 0.000 0.965 -0.001 -0.001 0.000 -0.000 -0.001 0.963 -0.000 0.000 -0.003 -0.001 -0.000 0.965 SPIN 2 eigenvalues: 0.965 0.966 0.968 0.969 0.971 eigenvectors (columns): -0.016 -0.392 0.902 0.119 0.136 0.611 -0.243 0.030 -0.098 -0.747 0.148 0.384 0.068 0.901 -0.119 0.298 0.774 0.385 -0.401 0.060 0.718 -0.203 -0.180 0.066 0.637 occupation matrix ns (before diag.): 0.967 -0.001 0.000 0.001 0.000 -0.001 0.968 0.000 -0.000 -0.003 0.000 0.000 0.968 -0.001 -0.000 0.001 -0.000 -0.001 0.966 -0.000 0.000 -0.003 -0.000 -0.000 0.967 ------------------------ ATOM 29 ------------------------ Tr[ns( 29)] (up, down, total) = 0.00042 0.00034 0.00075 Atomic magnetic moment for atom 29 = 0.00008 SPIN 1 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): 0.026 0.379 -0.925 -0.336 0.875 0.349 0.941 0.302 0.150 occupation matrix ns (before diag.): 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 SPIN 2 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): -0.003 0.238 -0.971 -0.572 0.797 0.197 0.821 0.556 0.134 occupation matrix ns (before diag.): 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 ------------------------ ATOM 30 ------------------------ Tr[ns( 30)] (up, down, total) = 0.00021 0.00017 0.00038 Atomic magnetic moment for atom 30 = 0.00004 SPIN 1 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): 0.024 0.998 -0.056 0.915 -0.045 -0.400 0.402 0.042 0.915 occupation matrix ns (before diag.): 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 SPIN 2 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): -0.530 0.832 -0.162 0.808 0.438 -0.394 0.257 0.340 0.905 occupation matrix ns (before diag.): 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 ------------------------ ATOM 31 ------------------------ Tr[ns( 31)] (up, down, total) = 4.90214 4.88507 9.78721 Atomic magnetic moment for atom 31 = 0.01707 SPIN 1 eigenvalues: 0.977 0.978 0.979 0.984 0.984 eigenvectors (columns): 0.198 0.384 -0.107 -0.823 -0.353 -0.249 0.295 0.916 0.006 -0.113 0.077 -0.074 -0.071 0.384 -0.914 -0.450 -0.768 0.108 -0.413 -0.157 0.831 -0.412 0.365 -0.061 0.050 occupation matrix ns (before diag.): 0.982 0.000 0.000 0.002 -0.000 0.000 0.979 0.001 0.000 0.001 0.000 0.001 0.984 0.000 -0.000 0.002 0.000 0.000 0.979 0.001 -0.000 0.001 -0.000 0.001 0.978 SPIN 2 eigenvalues: 0.974 0.975 0.976 0.980 0.981 eigenvectors (columns): 0.169 0.560 0.015 -0.100 -0.805 -0.651 0.164 -0.735 0.081 -0.047 -0.061 -0.176 0.134 0.941 -0.250 -0.169 -0.772 -0.020 -0.295 -0.537 -0.718 0.180 0.664 -0.107 0.000 occupation matrix ns (before diag.): 0.979 0.000 0.001 0.003 0.000 0.000 0.975 0.000 -0.000 -0.001 0.001 0.000 0.980 -0.001 -0.000 0.003 -0.000 -0.001 0.977 0.000 0.000 -0.001 -0.000 0.000 0.975 ------------------------ ATOM 34 ------------------------ Tr[ns( 34)] (up, down, total) = 1.82546 1.80709 3.63255 Atomic magnetic moment for atom 34 = 0.01838 SPIN 1 eigenvalues: 0.523 0.620 0.682 eigenvectors (columns): 0.959 -0.073 -0.273 0.249 0.676 0.694 0.134 -0.733 0.667 occupation matrix ns (before diag.): 0.535 -0.035 -0.024 -0.035 0.644 0.025 -0.024 0.025 0.646 SPIN 2 eigenvalues: 0.518 0.626 0.663 eigenvectors (columns): -0.977 -0.093 -0.193 -0.171 0.881 0.442 -0.129 -0.465 0.876 occupation matrix ns (before diag.): 0.524 -0.021 -0.020 -0.021 0.630 0.012 -0.020 0.012 0.653 ------------------------ ATOM 35 ------------------------ Tr[ns( 35)] (up, down, total) = 1.10035 1.08253 2.18287 Atomic magnetic moment for atom 35 = 0.01782 SPIN 1 eigenvalues: 0.311 0.349 0.441 eigenvectors (columns): 0.125 -0.794 -0.594 -0.796 0.277 -0.539 -0.593 -0.540 0.597 occupation matrix ns (before diag.): 0.381 0.033 -0.030 0.033 0.351 -0.048 -0.030 -0.048 0.368 SPIN 2 eigenvalues: 0.288 0.349 0.446 eigenvectors (columns): 0.149 0.797 -0.585 0.704 -0.501 -0.504 0.695 0.337 0.636 occupation matrix ns (before diag.): 0.381 0.022 -0.042 0.022 0.343 -0.061 -0.042 -0.061 0.359 ------------------------ ATOM 36 ------------------------ Tr[ns( 36)] (up, down, total) = 4.82767 4.84144 9.66911 Atomic magnetic moment for atom 36 = -0.01377 SPIN 1 eigenvalues: 0.963 0.964 0.965 0.966 0.969 eigenvectors (columns): 0.103 -0.446 -0.839 -0.280 0.092 0.703 -0.082 0.021 0.095 -0.700 0.049 0.617 -0.079 -0.770 -0.129 0.043 0.639 -0.520 0.564 0.029 0.701 0.065 0.139 -0.034 0.696 occupation matrix ns (before diag.): 0.965 -0.001 0.001 0.000 0.000 -0.001 0.966 0.000 -0.000 -0.003 0.001 0.000 0.966 -0.001 -0.000 0.000 -0.000 -0.001 0.965 -0.000 0.000 -0.003 -0.000 -0.000 0.966 SPIN 2 eigenvalues: 0.965 0.967 0.968 0.969 0.972 eigenvectors (columns): 0.068 -0.407 -0.892 -0.168 0.073 0.690 -0.086 0.020 0.072 -0.714 0.053 0.602 -0.132 -0.779 -0.103 0.067 0.682 -0.416 0.598 0.031 0.715 0.013 0.115 -0.051 0.687 occupation matrix ns (before diag.): 0.968 -0.000 0.000 0.000 0.000 -0.000 0.969 0.000 -0.000 -0.003 0.000 0.000 0.968 -0.001 -0.000 0.000 -0.000 -0.001 0.968 -0.000 0.000 -0.003 -0.000 -0.000 0.969 ------------------------ ATOM 39 ------------------------ Tr[ns( 39)] (up, down, total) = 0.18121 0.16081 0.34202 Atomic magnetic moment for atom 39 = 0.02040 SPIN 1 eigenvalues: 0.012 0.035 0.134 eigenvectors (columns): -0.223 -0.346 -0.911 0.386 0.827 -0.408 0.895 -0.442 -0.051 occupation matrix ns (before diag.): 0.116 0.039 0.009 0.039 0.048 -0.006 0.009 -0.006 0.017 SPIN 2 eigenvalues: 0.007 0.029 0.125 eigenvectors (columns): -0.183 -0.268 -0.946 0.304 0.900 -0.314 0.935 -0.345 -0.084 occupation matrix ns (before diag.): 0.114 0.030 0.011 0.030 0.036 -0.004 0.011 -0.004 0.011 ------------------------ ATOM 40 ------------------------ Tr[ns( 40)] (up, down, total) = 0.07827 0.07302 0.15129 Atomic magnetic moment for atom 40 = 0.00526 SPIN 1 eigenvalues: 0.001 0.004 0.073 eigenvectors (columns): -0.284 0.887 0.364 0.339 -0.263 0.903 -0.897 -0.380 0.226 occupation matrix ns (before diag.): 0.013 0.023 0.005 0.023 0.060 0.015 0.005 0.015 0.005 SPIN 2 eigenvalues: 0.001 0.002 0.070 eigenvectors (columns): -0.151 0.889 0.433 0.278 -0.382 0.881 -0.949 -0.253 0.190 occupation matrix ns (before diag.): 0.015 0.026 0.005 0.026 0.055 0.012 0.005 0.012 0.004 ------------------------ ATOM 41 ------------------------ Tr[ns( 41)] (up, down, total) = 4.82156 4.83653 9.65809 Atomic magnetic moment for atom 41 = -0.01497 SPIN 1 eigenvalues: 0.961 0.963 0.964 0.965 0.968 eigenvectors (columns): 0.085 0.445 0.860 -0.208 0.106 0.682 0.118 -0.003 0.161 -0.703 0.054 -0.454 0.048 -0.860 -0.220 0.130 -0.763 0.471 0.414 0.091 0.712 0.008 -0.189 -0.139 0.661 occupation matrix ns (before diag.): 0.964 -0.001 0.000 0.001 0.000 -0.001 0.965 0.000 -0.000 -0.003 0.000 0.000 0.965 -0.001 -0.001 0.001 -0.000 -0.001 0.963 -0.000 0.000 -0.003 -0.001 -0.000 0.964 SPIN 2 eigenvalues: 0.964 0.966 0.967 0.968 0.971 eigenvectors (columns): -0.132 0.416 0.882 0.135 0.117 -0.681 0.101 -0.035 -0.135 -0.711 -0.051 -0.420 0.079 0.884 -0.182 -0.140 -0.800 0.409 -0.408 0.078 -0.704 0.014 -0.219 0.122 0.664 occupation matrix ns (before diag.): 0.967 -0.001 0.000 0.001 0.000 -0.001 0.968 0.000 -0.000 -0.003 0.000 0.000 0.968 -0.001 -0.000 0.001 -0.000 -0.001 0.966 -0.000 0.000 -0.003 -0.000 -0.000 0.967 ------------------------ ATOM 44 ------------------------ Tr[ns( 44)] (up, down, total) = 0.00042 0.00033 0.00074 Atomic magnetic moment for atom 44 = 0.00009 SPIN 1 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): 0.044 0.353 -0.935 -0.335 0.887 0.319 0.941 0.299 0.157 occupation matrix ns (before diag.): 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 SPIN 2 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): -0.024 0.234 -0.972 -0.641 0.742 0.195 0.767 0.628 0.132 occupation matrix ns (before diag.): 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 ------------------------ ATOM 45 ------------------------ Tr[ns( 45)] (up, down, total) = 0.00020 0.00017 0.00038 Atomic magnetic moment for atom 45 = 0.00003 SPIN 1 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): 0.070 0.995 -0.069 0.910 -0.092 -0.405 0.409 0.034 0.912 occupation matrix ns (before diag.): 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 SPIN 2 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): -0.592 0.793 -0.144 0.764 0.496 -0.412 0.255 0.354 0.900 occupation matrix ns (before diag.): 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 ------------------------ ATOM 46 ------------------------ Tr[ns( 46)] (up, down, total) = 4.90691 4.88956 9.79647 Atomic magnetic moment for atom 46 = 0.01735 SPIN 1 eigenvalues: 0.978 0.979 0.981 0.984 0.985 eigenvectors (columns): 0.079 0.401 -0.034 -0.857 -0.312 -0.466 0.084 0.873 0.005 -0.119 0.073 0.043 -0.093 0.366 -0.922 -0.234 -0.880 -0.065 -0.359 -0.196 0.846 -0.238 0.474 -0.048 -0.011 occupation matrix ns (before diag.): 0.984 0.000 -0.000 0.002 0.000 0.000 0.980 0.001 -0.000 0.001 -0.000 0.001 0.985 0.000 -0.000 0.002 -0.000 0.000 0.980 0.000 0.000 0.001 -0.000 0.000 0.979 SPIN 2 eigenvalues: 0.974 0.976 0.976 0.981 0.982 eigenvectors (columns): -0.014 -0.459 -0.336 -0.168 -0.805 0.586 0.436 -0.668 0.142 -0.010 -0.020 -0.006 0.183 0.945 -0.270 -0.004 0.705 0.416 -0.227 -0.528 0.810 -0.320 0.484 -0.083 -0.017 occupation matrix ns (before diag.): 0.980 -0.000 0.000 0.003 0.000 -0.000 0.976 0.001 -0.000 -0.001 0.000 0.001 0.981 -0.000 -0.000 0.003 -0.000 -0.000 0.978 0.000 0.000 -0.001 -0.000 0.000 0.975 ------------------------ ATOM 49 ------------------------ Tr[ns( 49)] (up, down, total) = 1.90987 1.95460 3.86447 Atomic magnetic moment for atom 49 = -0.04472 SPIN 1 eigenvalues: 0.556 0.665 0.689 eigenvectors (columns): -0.978 0.210 -0.014 -0.209 -0.977 -0.044 0.023 0.040 -0.999 occupation matrix ns (before diag.): 0.561 -0.022 0.003 -0.022 0.661 0.002 0.003 0.002 0.689 SPIN 2 eigenvalues: 0.562 0.687 0.706 eigenvectors (columns): 0.947 0.071 0.313 0.307 -0.490 -0.816 0.095 0.869 -0.485 occupation matrix ns (before diag.): 0.577 -0.041 -0.014 -0.041 0.688 0.004 -0.014 0.004 0.690 ------------------------ ATOM 50 ------------------------ Tr[ns( 50)] (up, down, total) = 1.49998 1.52646 3.02644 Atomic magnetic moment for atom 50 = -0.02647 SPIN 1 eigenvalues: 0.445 0.510 0.545 eigenvectors (columns): 0.839 -0.478 0.260 0.482 0.432 -0.762 0.252 0.765 0.593 occupation matrix ns (before diag.): 0.467 -0.033 -0.008 -0.033 0.515 -0.024 -0.008 -0.024 0.518 SPIN 2 eigenvalues: 0.452 0.507 0.567 eigenvectors (columns): 0.925 -0.381 -0.001 0.326 0.792 -0.516 0.197 0.477 0.856 occupation matrix ns (before diag.): 0.460 -0.017 -0.010 -0.017 0.517 -0.030 -0.010 -0.030 0.549 ------------------------ ATOM 51 ------------------------ Tr[ns( 51)] (up, down, total) = 4.82902 4.84261 9.67163 Atomic magnetic moment for atom 51 = -0.01358 SPIN 1 eigenvalues: 0.963 0.964 0.965 0.967 0.970 eigenvectors (columns): 0.103 -0.487 -0.822 -0.262 0.091 0.691 -0.090 0.027 0.109 -0.708 0.057 0.573 -0.094 -0.799 -0.143 0.085 0.652 -0.536 0.526 0.061 0.708 0.033 0.165 -0.067 0.683 occupation matrix ns (before diag.): 0.965 -0.001 0.000 0.000 0.000 -0.001 0.966 0.000 -0.000 -0.004 0.000 0.000 0.966 -0.001 -0.000 0.000 -0.000 -0.001 0.965 -0.000 0.000 -0.004 -0.000 -0.000 0.966 SPIN 2 eigenvalues: 0.965 0.967 0.968 0.969 0.973 eigenvectors (columns): 0.076 -0.379 -0.902 -0.171 0.086 0.691 -0.104 0.017 0.090 -0.710 0.042 0.583 -0.105 -0.791 -0.146 0.091 0.711 -0.395 0.573 0.047 0.712 0.016 0.136 -0.095 0.682 occupation matrix ns (before diag.): 0.968 -0.000 0.000 0.000 0.000 -0.000 0.969 0.000 -0.000 -0.004 0.000 0.000 0.969 -0.001 -0.000 0.000 -0.000 -0.001 0.968 -0.000 0.000 -0.004 -0.000 -0.000 0.969 ------------------------ ATOM 54 ------------------------ Tr[ns( 54)] (up, down, total) = 0.72271 0.80614 1.52885 Atomic magnetic moment for atom 54 = -0.08343 SPIN 1 eigenvalues: 0.129 0.215 0.379 eigenvectors (columns): 0.349 0.636 0.688 -0.083 -0.710 0.699 0.933 -0.301 -0.195 occupation matrix ns (before diag.): 0.282 0.082 -0.050 0.082 0.295 -0.016 -0.050 -0.016 0.146 SPIN 2 eigenvalues: 0.093 0.329 0.384 eigenvectors (columns): 0.406 -0.596 -0.693 -0.190 0.686 -0.702 0.894 0.417 0.165 occupation matrix ns (before diag.): 0.317 0.045 -0.092 0.045 0.347 0.034 -0.092 0.034 0.142 ------------------------ ATOM 55 ------------------------ Tr[ns( 55)] (up, down, total) = 0.13775 0.12950 0.26725 Atomic magnetic moment for atom 55 = 0.00824 SPIN 1 eigenvalues: 0.005 0.015 0.118 eigenvectors (columns): 0.230 -0.756 -0.613 -0.320 0.536 -0.781 0.919 0.376 -0.119 occupation matrix ns (before diag.): 0.053 0.050 0.005 0.050 0.077 0.012 0.005 0.012 0.008 SPIN 2 eigenvalues: 0.002 0.007 0.120 eigenvectors (columns): 0.210 -0.758 -0.618 -0.276 0.560 -0.781 0.938 0.335 -0.092 occupation matrix ns (before diag.): 0.050 0.055 0.005 0.055 0.076 0.009 0.005 0.009 0.004 ------------------------ ATOM 56 ------------------------ Tr[ns( 56)] (up, down, total) = 4.82329 4.83818 9.66147 Atomic magnetic moment for atom 56 = -0.01488 SPIN 1 eigenvalues: 0.962 0.963 0.964 0.965 0.969 eigenvectors (columns): 0.099 0.448 0.863 -0.187 0.096 0.690 0.147 -0.051 0.123 -0.696 0.076 -0.532 0.112 -0.814 -0.189 0.173 -0.703 0.448 0.518 0.082 0.691 0.024 -0.197 -0.136 0.681 occupation matrix ns (before diag.): 0.964 -0.001 0.000 0.000 0.000 -0.001 0.965 0.000 -0.000 -0.003 0.000 0.000 0.965 -0.001 -0.001 0.000 -0.000 -0.001 0.964 -0.000 0.000 -0.003 -0.001 -0.000 0.965 SPIN 2 eigenvalues: 0.965 0.966 0.967 0.968 0.972 eigenvectors (columns): 0.103 0.473 0.868 -0.041 0.099 0.677 0.161 -0.082 0.115 -0.704 0.123 -0.511 0.244 -0.800 -0.158 0.189 -0.697 0.377 0.575 0.072 0.693 0.053 -0.194 -0.121 0.682 occupation matrix ns (before diag.): 0.967 -0.001 0.000 0.000 0.000 -0.001 0.968 0.000 -0.000 -0.003 0.000 0.000 0.968 -0.001 -0.001 0.000 -0.000 -0.001 0.967 -0.000 0.000 -0.003 -0.001 -0.000 0.968 ------------------------ ATOM 59 ------------------------ Tr[ns( 59)] (up, down, total) = 0.01208 0.00962 0.02171 Atomic magnetic moment for atom 59 = 0.00246 SPIN 1 eigenvalues: 0.000 0.002 0.010 eigenvectors (columns): 0.343 0.937 -0.067 0.384 -0.205 -0.900 0.857 -0.284 0.430 occupation matrix ns (before diag.): 0.002 0.000 -0.001 0.000 0.008 -0.004 -0.001 -0.004 0.002 SPIN 2 eigenvalues: 0.000 0.001 0.008 eigenvectors (columns): 0.307 0.952 0.011 0.414 -0.123 -0.902 0.857 -0.282 0.432 occupation matrix ns (before diag.): 0.001 -0.000 -0.000 -0.000 0.007 -0.003 -0.000 -0.003 0.002 ------------------------ ATOM 60 ------------------------ Tr[ns( 60)] (up, down, total) = 0.00023 0.00019 0.00042 Atomic magnetic moment for atom 60 = 0.00004 SPIN 1 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): 0.068 0.993 -0.097 0.894 -0.104 -0.435 0.442 0.057 0.895 occupation matrix ns (before diag.): 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 SPIN 2 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): 0.648 0.723 0.242 -0.724 0.485 0.491 -0.238 0.493 -0.837 occupation matrix ns (before diag.): 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 ------------------------ ATOM 61 ------------------------ Tr[ns( 61)] (up, down, total) = 4.90861 4.89121 9.79983 Atomic magnetic moment for atom 61 = 0.01740 SPIN 1 eigenvalues: 0.978 0.979 0.981 0.985 0.985 eigenvectors (columns): 0.015 0.406 0.016 -0.853 -0.327 -0.501 -0.022 0.858 0.037 -0.105 0.067 0.080 -0.087 0.388 -0.912 -0.084 -0.903 -0.084 -0.347 -0.225 0.859 -0.114 0.499 -0.028 -0.006 occupation matrix ns (before diag.): 0.984 0.000 -0.000 0.002 0.000 0.000 0.980 0.001 -0.000 0.001 -0.000 0.001 0.985 0.000 -0.000 0.002 -0.000 0.000 0.980 0.000 0.000 0.001 -0.000 0.000 0.979 SPIN 2 eigenvalues: 0.975 0.976 0.976 0.981 0.982 eigenvectors (columns): 0.034 0.322 0.463 0.255 0.785 0.424 -0.725 0.522 -0.148 0.019 -0.023 0.065 -0.164 -0.913 0.367 -0.098 -0.540 -0.612 0.274 0.498 0.899 0.273 -0.334 0.067 0.024 occupation matrix ns (before diag.): 0.980 -0.000 0.001 0.003 0.000 -0.000 0.976 0.001 -0.000 -0.001 0.001 0.001 0.981 -0.000 -0.000 0.003 -0.000 -0.000 0.978 0.000 0.000 -0.001 -0.000 0.000 0.975 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 1.94012 1.93713 3.87725 Atomic magnetic moment for atom 64 = 0.00300 SPIN 1 eigenvalues: 0.555 0.684 0.701 eigenvectors (columns): 0.935 -0.191 -0.299 0.355 0.510 0.784 0.003 -0.839 0.544 occupation matrix ns (before diag.): 0.573 -0.047 -0.003 -0.047 0.678 0.007 -0.003 0.007 0.689 SPIN 2 eigenvalues: 0.549 0.680 0.708 eigenvectors (columns): 0.948 0.081 0.308 0.301 -0.540 -0.786 0.103 0.838 -0.536 occupation matrix ns (before diag.): 0.565 -0.044 -0.017 -0.044 0.686 0.008 -0.017 0.008 0.687 ------------------------ ATOM 65 ------------------------ Tr[ns( 65)] (up, down, total) = 1.53945 1.57785 3.11730 Atomic magnetic moment for atom 65 = -0.03840 SPIN 1 eigenvalues: 0.449 0.529 0.561 eigenvectors (columns): 0.846 -0.421 0.327 0.489 0.367 -0.791 0.213 0.830 0.516 occupation matrix ns (before diag.): 0.475 -0.042 -0.009 -0.042 0.530 -0.022 -0.009 -0.022 0.534 SPIN 2 eigenvalues: 0.461 0.544 0.573 eigenvectors (columns): 0.920 -0.375 0.112 0.372 0.747 -0.551 0.123 0.549 0.827 occupation matrix ns (before diag.): 0.474 -0.030 -0.007 -0.030 0.541 -0.017 -0.007 -0.017 0.562 ------------------------ ATOM 66 ------------------------ Tr[ns( 66)] (up, down, total) = 4.82937 4.84255 9.67191 Atomic magnetic moment for atom 66 = -0.01318 SPIN 1 eigenvalues: 0.963 0.964 0.966 0.967 0.970 eigenvectors (columns): 0.090 -0.322 -0.871 -0.352 0.072 0.677 -0.095 0.004 0.104 -0.723 0.030 0.581 0.095 -0.792 -0.161 0.081 0.741 -0.457 0.483 0.046 0.725 0.021 0.152 -0.074 0.667 occupation matrix ns (before diag.): 0.966 -0.000 0.001 0.000 0.000 -0.000 0.966 0.000 -0.000 -0.003 0.001 0.000 0.966 -0.001 -0.000 0.000 -0.000 -0.001 0.965 -0.000 0.000 -0.003 -0.000 -0.000 0.966 SPIN 2 eigenvalues: 0.965 0.967 0.968 0.969 0.972 eigenvectors (columns): -0.090 -0.273 0.905 -0.300 0.096 -0.685 -0.020 0.029 0.079 -0.723 0.023 0.569 -0.080 -0.808 -0.129 -0.021 0.774 0.388 0.495 0.069 -0.722 0.048 -0.154 -0.078 0.668 occupation matrix ns (before diag.): 0.968 -0.001 0.000 0.000 0.000 -0.001 0.969 0.000 -0.000 -0.003 0.000 0.000 0.969 -0.001 -0.000 0.000 -0.000 -0.001 0.968 0.000 0.000 -0.003 -0.000 0.000 0.969 ------------------------ ATOM 69 ------------------------ Tr[ns( 69)] (up, down, total) = 0.37766 0.35693 0.73459 Atomic magnetic moment for atom 69 = 0.02073 SPIN 1 eigenvalues: 0.051 0.073 0.253 eigenvectors (columns): -0.024 -0.718 -0.696 0.233 0.673 -0.702 0.972 -0.179 0.151 occupation matrix ns (before diag.): 0.160 0.088 -0.018 0.088 0.161 -0.024 -0.018 -0.024 0.057 SPIN 2 eigenvalues: 0.047 0.073 0.236 eigenvectors (columns): -0.168 -0.707 -0.687 0.303 0.626 -0.718 0.938 -0.329 0.109 occupation matrix ns (before diag.): 0.150 0.082 -0.008 0.082 0.155 -0.020 -0.008 -0.020 0.052 ------------------------ ATOM 70 ------------------------ Tr[ns( 70)] (up, down, total) = 0.14637 0.13753 0.28390 Atomic magnetic moment for atom 70 = 0.00884 SPIN 1 eigenvalues: 0.005 0.018 0.123 eigenvectors (columns): 0.210 -0.742 -0.637 -0.376 0.540 -0.753 0.902 0.398 -0.166 occupation matrix ns (before diag.): 0.060 0.052 0.009 0.052 0.076 0.017 0.009 0.017 0.010 SPIN 2 eigenvalues: 0.002 0.010 0.126 eigenvectors (columns): 0.187 -0.746 -0.640 -0.344 0.560 -0.753 0.920 0.361 -0.152 occupation matrix ns (before diag.): 0.057 0.056 0.010 0.056 0.075 0.016 0.010 0.016 0.006 ------------------------ ATOM 71 ------------------------ Tr[ns( 71)] (up, down, total) = 4.82240 4.83736 9.65976 Atomic magnetic moment for atom 71 = -0.01496 SPIN 1 eigenvalues: 0.962 0.963 0.964 0.965 0.969 eigenvectors (columns): 0.098 0.479 0.864 -0.071 0.098 0.703 0.127 -0.065 0.083 -0.692 0.063 -0.535 0.241 -0.793 -0.153 0.153 -0.684 0.403 0.585 0.061 0.685 0.002 -0.169 -0.133 0.696 occupation matrix ns (before diag.): 0.964 -0.001 0.000 0.000 0.000 -0.001 0.965 0.000 -0.000 -0.003 0.000 0.000 0.964 -0.001 -0.000 0.000 -0.000 -0.001 0.964 -0.000 0.000 -0.003 -0.000 -0.000 0.965 SPIN 2 eigenvalues: 0.964 0.966 0.967 0.968 0.971 eigenvectors (columns): 0.100 -0.481 -0.860 -0.102 0.096 0.701 -0.083 0.038 0.096 -0.701 0.025 0.509 -0.203 -0.821 -0.159 0.072 0.706 -0.447 0.543 0.038 0.702 0.061 0.137 -0.108 0.688 occupation matrix ns (before diag.): 0.967 -0.001 0.000 0.000 0.000 -0.001 0.968 0.000 -0.000 -0.004 0.000 0.000 0.968 -0.001 -0.000 0.000 -0.000 -0.001 0.967 -0.000 0.000 -0.004 -0.000 -0.000 0.968 ------------------------ ATOM 74 ------------------------ Tr[ns( 74)] (up, down, total) = 0.00191 0.00137 0.00328 Atomic magnetic moment for atom 74 = 0.00054 SPIN 1 eigenvalues: 0.000 0.001 0.001 eigenvectors (columns): -0.326 0.791 -0.517 -0.626 0.229 0.746 0.708 0.567 0.420 occupation matrix ns (before diag.): 0.001 -0.000 -0.000 -0.000 0.001 0.000 -0.000 0.000 0.001 SPIN 2 eigenvalues: 0.000 0.000 0.001 eigenvectors (columns): -0.307 0.714 -0.629 -0.699 0.280 0.659 0.646 0.642 0.413 occupation matrix ns (before diag.): 0.001 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 ------------------------ ATOM 75 ------------------------ Tr[ns( 75)] (up, down, total) = 0.00023 0.00019 0.00042 Atomic magnetic moment for atom 75 = 0.00004 SPIN 1 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): 0.022 0.989 -0.148 0.903 -0.083 -0.422 0.430 0.124 0.894 occupation matrix ns (before diag.): 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 SPIN 2 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): 0.635 0.745 0.205 -0.738 0.506 0.446 -0.229 0.434 -0.871 occupation matrix ns (before diag.): 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 ------------------------ ATOM 76 ------------------------ Tr[ns( 76)] (up, down, total) = 4.90683 4.89009 9.79692 Atomic magnetic moment for atom 76 = 0.01674 SPIN 1 eigenvalues: 0.978 0.979 0.981 0.984 0.985 eigenvectors (columns): 0.106 0.412 0.023 -0.898 -0.108 -0.457 0.047 0.876 0.008 -0.150 0.078 0.002 -0.128 0.124 -0.981 -0.305 -0.845 -0.120 -0.419 -0.063 0.825 -0.339 0.449 -0.047 0.001 occupation matrix ns (before diag.): 0.983 0.000 -0.000 0.002 0.000 0.000 0.980 0.001 -0.000 0.001 -0.000 0.001 0.985 0.000 -0.000 0.002 -0.000 0.000 0.980 0.000 0.000 0.001 -0.000 0.000 0.979 SPIN 2 eigenvalues: 0.975 0.976 0.976 0.981 0.982 eigenvectors (columns): -0.015 -0.421 -0.369 -0.324 -0.762 0.573 0.522 -0.620 0.116 -0.049 0.010 -0.017 0.194 0.869 -0.455 -0.031 0.655 0.496 -0.337 -0.458 0.819 -0.348 0.443 -0.110 0.009 occupation matrix ns (before diag.): 0.980 0.000 0.001 0.003 0.000 0.000 0.976 0.001 -0.000 -0.001 0.001 0.001 0.981 -0.000 -0.001 0.003 -0.000 -0.000 0.978 0.000 0.000 -0.001 -0.001 0.000 0.975 ------------------------ ATOM 79 ------------------------ Tr[ns( 79)] (up, down, total) = 1.87041 1.87483 3.74524 Atomic magnetic moment for atom 79 = -0.00442 SPIN 1 eigenvalues: 0.542 0.644 0.684 eigenvectors (columns): 0.966 -0.138 -0.217 0.252 0.669 0.699 0.048 -0.730 0.682 occupation matrix ns (before diag.): 0.550 -0.031 -0.011 -0.031 0.657 0.018 -0.011 0.018 0.663 SPIN 2 eigenvalues: 0.531 0.645 0.698 eigenvectors (columns): -0.959 0.025 -0.283 -0.218 -0.704 0.676 -0.182 0.709 0.681 occupation matrix ns (before diag.): 0.545 -0.034 -0.030 -0.034 0.664 0.020 -0.030 0.020 0.666 ------------------------ ATOM 80 ------------------------ Tr[ns( 80)] (up, down, total) = 1.39199 1.38043 2.77243 Atomic magnetic moment for atom 80 = 0.01156 SPIN 1 eigenvalues: 0.421 0.461 0.511 eigenvectors (columns): -0.623 -0.769 0.145 -0.549 0.297 -0.782 -0.558 0.567 0.607 occupation matrix ns (before diag.): 0.446 -0.019 -0.010 -0.019 0.479 -0.036 -0.010 -0.036 0.467 SPIN 2 eigenvalues: 0.418 0.441 0.521 eigenvectors (columns): -0.756 -0.632 -0.169 -0.432 0.676 -0.596 -0.491 0.378 0.785 occupation matrix ns (before diag.): 0.430 0.001 -0.019 0.001 0.465 -0.042 -0.019 -0.042 0.485 ------------------------ ATOM 81 ------------------------ Tr[ns( 81)] (up, down, total) = 4.82888 4.84238 9.67126 Atomic magnetic moment for atom 81 = -0.01350 SPIN 1 eigenvalues: 0.963 0.964 0.965 0.967 0.970 eigenvectors (columns): 0.117 -0.472 -0.825 -0.278 0.080 0.691 -0.050 0.029 0.083 -0.716 0.004 0.578 -0.072 -0.802 -0.132 0.058 0.661 -0.539 0.517 0.048 0.711 0.068 0.152 -0.072 0.679 occupation matrix ns (before diag.): 0.965 -0.001 0.001 0.000 0.000 -0.001 0.966 0.000 -0.000 -0.003 0.001 0.000 0.966 -0.001 -0.000 0.000 -0.000 -0.001 0.965 -0.000 0.000 -0.003 -0.000 -0.000 0.966 SPIN 2 eigenvalues: 0.965 0.967 0.968 0.970 0.972 eigenvectors (columns): 0.084 -0.369 -0.884 -0.263 0.083 0.694 -0.075 0.000 0.103 -0.708 0.023 0.602 -0.031 -0.782 -0.155 0.036 0.701 -0.449 0.550 0.041 0.713 0.062 0.128 -0.072 0.682 occupation matrix ns (before diag.): 0.968 -0.000 0.000 0.000 0.000 -0.000 0.969 0.000 -0.000 -0.004 0.000 0.000 0.969 -0.001 -0.000 0.000 -0.000 -0.001 0.968 -0.000 0.000 -0.004 -0.000 -0.000 0.969 ------------------------ ATOM 84 ------------------------ Tr[ns( 84)] (up, down, total) = 0.26489 0.22762 0.49251 Atomic magnetic moment for atom 84 = 0.03727 SPIN 1 eigenvalues: 0.033 0.055 0.178 eigenvectors (columns): -0.203 -0.535 -0.820 0.356 0.740 -0.571 0.912 -0.408 0.041 occupation matrix ns (before diag.): 0.136 0.059 -0.000 0.059 0.092 -0.010 -0.000 -0.010 0.037 SPIN 2 eigenvalues: 0.019 0.051 0.158 eigenvectors (columns): -0.230 -0.465 -0.855 0.402 0.755 -0.519 0.886 -0.463 0.013 occupation matrix ns (before diag.): 0.128 0.051 0.005 0.051 0.075 -0.012 0.005 -0.012 0.026 ------------------------ ATOM 85 ------------------------ Tr[ns( 85)] (up, down, total) = 0.11897 0.11740 0.23637 Atomic magnetic moment for atom 85 = 0.00157 SPIN 1 eigenvalues: 0.004 0.010 0.106 eigenvectors (columns): 0.226 -0.821 -0.525 -0.352 0.433 -0.830 0.908 0.372 -0.191 occupation matrix ns (before diag.): 0.036 0.042 0.008 0.042 0.075 0.017 0.008 0.017 0.008 SPIN 2 eigenvalues: 0.001 0.005 0.111 eigenvectors (columns): 0.200 -0.807 -0.555 -0.315 0.484 -0.816 0.928 0.339 -0.157 occupation matrix ns (before diag.): 0.038 0.048 0.009 0.048 0.075 0.015 0.009 0.015 0.005 ------------------------ ATOM 86 ------------------------ Tr[ns( 86)] (up, down, total) = 4.82343 4.83755 9.66098 Atomic magnetic moment for atom 86 = -0.01412 SPIN 1 eigenvalues: 0.962 0.963 0.964 0.965 0.969 eigenvectors (columns): 0.104 0.446 0.870 -0.153 0.103 0.695 0.137 -0.052 0.107 -0.696 0.059 -0.521 0.137 -0.821 -0.181 0.176 -0.715 0.427 0.519 0.083 0.687 0.021 -0.200 -0.148 0.683 occupation matrix ns (before diag.): 0.964 -0.001 0.000 0.000 0.000 -0.001 0.965 0.000 -0.000 -0.003 0.000 0.000 0.965 -0.001 -0.001 0.000 -0.000 -0.001 0.964 -0.000 0.000 -0.003 -0.001 -0.000 0.965 SPIN 2 eigenvalues: 0.965 0.966 0.967 0.968 0.971 eigenvectors (columns): 0.055 0.398 0.910 -0.039 0.090 0.685 0.153 -0.034 0.117 -0.701 0.112 -0.470 0.177 -0.845 -0.143 0.141 -0.771 0.347 0.514 0.038 0.703 0.049 -0.136 -0.079 0.692 occupation matrix ns (before diag.): 0.967 -0.000 0.000 0.000 0.000 -0.000 0.968 0.000 -0.000 -0.003 0.000 0.000 0.968 -0.001 -0.001 0.000 -0.000 -0.001 0.967 -0.000 0.000 -0.003 -0.001 -0.000 0.968 ------------------------ ATOM 89 ------------------------ Tr[ns( 89)] (up, down, total) = 0.00081 0.00058 0.00139 Atomic magnetic moment for atom 89 = 0.00023 SPIN 1 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): 0.095 -0.523 0.847 -0.015 -0.851 -0.525 0.995 0.037 -0.088 occupation matrix ns (before diag.): 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 SPIN 2 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): 0.044 0.395 -0.918 -0.232 0.898 0.375 0.972 0.196 0.131 occupation matrix ns (before diag.): 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 ------------------------ ATOM 90 ------------------------ Tr[ns( 90)] (up, down, total) = 0.00023 0.00018 0.00041 Atomic magnetic moment for atom 90 = 0.00004 SPIN 1 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): 0.069 0.994 -0.089 0.914 -0.099 -0.394 0.400 0.054 0.915 occupation matrix ns (before diag.): 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 SPIN 2 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): 0.592 0.762 0.262 -0.771 0.443 0.457 -0.233 0.473 -0.850 occupation matrix ns (before diag.): 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 ------------------------ ATOM 91 ------------------------ Tr[ns( 91)] (up, down, total) = 4.90546 4.88829 9.79374 Atomic magnetic moment for atom 91 = 0.01717 SPIN 1 eigenvalues: 0.978 0.979 0.980 0.984 0.985 eigenvectors (columns): 0.139 0.427 -0.040 -0.887 -0.099 -0.430 0.152 0.876 -0.016 -0.157 0.097 0.004 -0.126 0.132 -0.978 -0.306 -0.839 -0.029 -0.440 -0.090 0.832 -0.302 0.464 -0.037 0.017 occupation matrix ns (before diag.): 0.983 0.000 -0.000 0.002 -0.000 0.000 0.980 0.001 -0.000 0.001 -0.000 0.001 0.984 0.000 -0.000 0.002 -0.000 0.000 0.980 0.000 -0.000 0.001 -0.000 0.000 0.978 SPIN 2 eigenvalues: 0.975 0.975 0.976 0.981 0.982 eigenvectors (columns): -0.012 -0.570 -0.134 0.087 0.806 -0.583 0.253 -0.757 -0.139 0.060 0.046 0.101 0.190 -0.953 0.206 0.082 0.770 0.193 0.243 0.552 -0.807 -0.091 0.579 0.070 0.013 occupation matrix ns (before diag.): 0.980 0.000 0.001 0.003 0.000 0.000 0.976 0.001 0.000 -0.001 0.001 0.001 0.980 -0.000 -0.000 0.003 0.000 -0.000 0.978 0.000 0.000 -0.001 -0.000 0.000 0.975 ------------------------ ATOM 94 ------------------------ Tr[ns( 94)] (up, down, total) = 1.70157 1.71810 3.41967 Atomic magnetic moment for atom 94 = -0.01652 SPIN 1 eigenvalues: 0.490 0.583 0.629 eigenvectors (columns): -0.975 0.078 -0.210 -0.067 0.795 0.603 -0.214 -0.602 0.769 occupation matrix ns (before diag.): 0.497 -0.012 -0.027 -0.012 0.599 0.020 -0.027 0.020 0.606 SPIN 2 eigenvalues: 0.495 0.601 0.622 eigenvectors (columns): -0.979 -0.096 -0.180 -0.136 0.965 0.223 -0.152 -0.243 0.958 occupation matrix ns (before diag.): 0.500 -0.015 -0.019 -0.015 0.600 0.002 -0.019 0.002 0.618 ------------------------ ATOM 95 ------------------------ Tr[ns( 95)] (up, down, total) = 1.31968 1.35901 2.67869 Atomic magnetic moment for atom 95 = -0.03933 SPIN 1 eigenvalues: 0.413 0.441 0.466 eigenvectors (columns): 0.303 0.938 -0.170 0.706 -0.341 -0.621 0.641 -0.068 0.765 occupation matrix ns (before diag.): 0.439 -0.003 -0.009 -0.003 0.437 -0.025 -0.009 -0.025 0.444 SPIN 2 eigenvalues: 0.418 0.424 0.517 eigenvectors (columns): 0.387 0.895 -0.223 0.672 -0.440 -0.596 0.632 -0.081 0.771 occupation matrix ns (before diag.): 0.428 0.011 -0.018 0.011 0.454 -0.045 -0.018 -0.045 0.477 ------------------------ ATOM 96 ------------------------ Tr[ns( 96)] (up, down, total) = 4.82967 4.84274 9.67242 Atomic magnetic moment for atom 96 = -0.01307 SPIN 1 eigenvalues: 0.963 0.965 0.965 0.967 0.970 eigenvectors (columns): 0.200 -0.470 -0.832 -0.209 0.051 0.696 0.017 0.088 0.104 -0.704 -0.056 0.576 -0.154 -0.781 -0.177 0.053 0.658 -0.494 0.558 0.089 0.685 0.117 0.179 -0.153 0.680 occupation matrix ns (before diag.): 0.965 -0.001 0.000 0.000 -0.000 -0.001 0.966 0.001 -0.000 -0.003 0.000 0.001 0.966 -0.001 -0.000 0.000 -0.000 -0.001 0.966 -0.000 -0.000 -0.003 -0.000 -0.000 0.966 SPIN 2 eigenvalues: 0.965 0.967 0.968 0.969 0.973 eigenvectors (columns): 0.218 -0.396 -0.875 -0.160 0.062 0.699 -0.022 0.117 0.094 -0.699 -0.017 0.585 -0.137 -0.782 -0.164 0.055 0.699 -0.406 0.584 0.043 0.679 0.108 0.190 -0.112 0.692 occupation matrix ns (before diag.): 0.968 -0.001 0.000 0.000 -0.000 -0.001 0.969 0.000 -0.000 -0.003 0.000 0.000 0.969 -0.001 -0.000 0.000 -0.000 -0.001 0.968 -0.000 -0.000 -0.003 -0.000 -0.000 0.969 ------------------------ ATOM 99 ------------------------ Tr[ns( 99)] (up, down, total) = 0.19051 0.16802 0.35853 Atomic magnetic moment for atom 99 = 0.02248 SPIN 1 eigenvalues: 0.013 0.036 0.142 eigenvectors (columns): -0.218 -0.366 -0.905 0.354 0.834 -0.422 0.909 -0.413 -0.052 occupation matrix ns (before diag.): 0.121 0.042 0.009 0.042 0.052 -0.005 0.009 -0.005 0.017 SPIN 2 eigenvalues: 0.008 0.027 0.134 eigenvectors (columns): -0.174 -0.293 -0.940 0.252 0.909 -0.330 0.952 -0.295 -0.084 occupation matrix ns (before diag.): 0.121 0.034 0.012 0.034 0.037 -0.002 0.012 -0.002 0.010 ------------------------ ATOM 100 ------------------------ Tr[ns(100)] (up, down, total) = 0.14114 0.12897 0.27011 Atomic magnetic moment for atom 100 = 0.01217 SPIN 1 eigenvalues: 0.011 0.026 0.104 eigenvectors (columns): 0.227 -0.732 -0.643 -0.305 0.574 -0.760 0.925 0.369 -0.093 occupation matrix ns (before diag.): 0.057 0.039 0.002 0.039 0.070 0.010 0.002 0.010 0.014 SPIN 2 eigenvalues: 0.008 0.017 0.104 eigenvectors (columns): 0.010 -0.768 -0.641 -0.118 0.635 -0.763 0.993 0.083 -0.084 occupation matrix ns (before diag.): 0.053 0.042 0.005 0.042 0.068 0.007 0.005 0.007 0.008 ------------------------ ATOM 101 ------------------------ Tr[ns(101)] (up, down, total) = 4.82423 4.83831 9.66254 Atomic magnetic moment for atom 101 = -0.01408 SPIN 1 eigenvalues: 0.962 0.963 0.965 0.966 0.969 eigenvectors (columns): -0.052 0.691 0.703 -0.103 0.122 -0.734 0.117 -0.077 -0.135 -0.651 -0.072 -0.399 0.528 0.718 -0.202 -0.128 -0.590 0.457 -0.643 0.117 -0.661 -0.027 -0.116 0.204 0.712 occupation matrix ns (before diag.): 0.964 -0.001 0.000 0.001 0.000 -0.001 0.965 0.000 -0.000 -0.003 0.000 0.000 0.965 -0.001 -0.001 0.001 -0.000 -0.001 0.965 -0.000 0.000 -0.003 -0.001 -0.000 0.966 SPIN 2 eigenvalues: 0.964 0.965 0.968 0.969 0.972 eigenvectors (columns): 0.069 0.664 0.686 0.253 0.143 0.729 0.090 -0.082 0.156 -0.656 0.050 -0.371 0.635 -0.637 -0.226 0.083 -0.641 0.338 0.673 0.123 0.674 -0.059 -0.071 -0.231 0.695 occupation matrix ns (before diag.): 0.967 -0.001 0.000 0.001 0.000 -0.001 0.967 0.000 -0.000 -0.004 0.000 0.000 0.968 -0.001 -0.001 0.001 -0.000 -0.001 0.967 -0.000 0.000 -0.004 -0.001 -0.000 0.968 ------------------------ ATOM 104 ------------------------ Tr[ns(104)] (up, down, total) = 0.00079 0.00060 0.00139 Atomic magnetic moment for atom 104 = 0.00018 SPIN 1 eigenvalues: 0.000 0.000 0.001 eigenvectors (columns): 0.110 0.369 -0.923 -0.070 0.929 0.363 0.991 0.025 0.128 occupation matrix ns (before diag.): 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 SPIN 2 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): 0.091 0.314 -0.945 -0.075 0.948 0.308 0.993 0.043 0.110 occupation matrix ns (before diag.): 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 ------------------------ ATOM 105 ------------------------ Tr[ns(105)] (up, down, total) = 0.00108 0.00069 0.00177 Atomic magnetic moment for atom 105 = 0.00038 SPIN 1 eigenvalues: 0.000 0.000 0.001 eigenvectors (columns): 0.958 0.132 0.255 0.015 0.865 -0.502 -0.287 0.485 0.826 occupation matrix ns (before diag.): 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 SPIN 2 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): 0.924 0.279 0.262 -0.174 0.916 -0.360 -0.341 0.287 0.895 occupation matrix ns (before diag.): 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 ------------------------ ATOM 106 ------------------------ Tr[ns(106)] (up, down, total) = 4.90655 4.88911 9.79566 Atomic magnetic moment for atom 106 = 0.01744 SPIN 1 eigenvalues: 0.978 0.979 0.981 0.984 0.985 eigenvectors (columns): 0.130 0.424 0.022 -0.889 -0.114 -0.426 0.052 0.888 0.005 -0.163 0.095 0.050 -0.136 0.159 -0.972 -0.289 -0.839 -0.111 -0.429 -0.126 0.842 -0.333 0.424 -0.025 0.002 occupation matrix ns (before diag.): 0.983 0.000 -0.000 0.002 -0.000 0.000 0.980 0.001 -0.000 0.001 -0.000 0.001 0.985 0.000 -0.000 0.002 -0.000 0.000 0.980 0.000 -0.000 0.001 -0.000 0.000 0.978 SPIN 2 eigenvalues: 0.975 0.976 0.976 0.981 0.982 eigenvectors (columns): 0.049 -0.480 -0.349 -0.059 -0.801 0.505 0.581 -0.621 0.137 -0.057 -0.014 0.013 0.228 0.957 -0.179 -0.142 0.621 0.468 -0.228 -0.568 0.850 -0.214 0.471 -0.100 -0.018 occupation matrix ns (before diag.): 0.980 0.000 0.001 0.003 -0.000 0.000 0.976 0.001 -0.000 -0.001 0.001 0.001 0.981 -0.000 -0.000 0.003 -0.000 -0.000 0.978 0.000 -0.000 -0.001 -0.000 0.000 0.975 ------------------------ ATOM 109 ------------------------ Tr[ns(109)] (up, down, total) = 1.69446 1.71661 3.41107 Atomic magnetic moment for atom 109 = -0.02215 SPIN 1 eigenvalues: 0.484 0.583 0.628 eigenvectors (columns): -0.976 0.072 -0.206 -0.065 0.805 0.590 -0.208 -0.589 0.780 occupation matrix ns (before diag.): 0.490 -0.012 -0.027 -0.012 0.598 0.019 -0.027 0.019 0.606 SPIN 2 eigenvalues: 0.494 0.599 0.623 eigenvectors (columns): -0.980 -0.098 -0.175 -0.142 0.954 0.262 -0.141 -0.282 0.949 occupation matrix ns (before diag.): 0.499 -0.016 -0.018 -0.016 0.599 0.004 -0.018 0.004 0.619 ------------------------ ATOM 110 ------------------------ Tr[ns(110)] (up, down, total) = 1.33695 1.36303 2.69998 Atomic magnetic moment for atom 110 = -0.02609 SPIN 1 eigenvalues: 0.414 0.448 0.475 eigenvectors (columns): 0.291 0.951 -0.107 0.733 -0.293 -0.614 0.615 -0.100 0.782 occupation matrix ns (before diag.): 0.445 -0.006 -0.008 -0.006 0.440 -0.028 -0.008 -0.028 0.452 SPIN 2 eigenvalues: 0.422 0.439 0.502 eigenvectors (columns): 0.421 0.890 -0.174 0.731 -0.447 -0.516 0.537 -0.090 0.839 occupation matrix ns (before diag.): 0.438 0.000 -0.013 0.000 0.447 -0.034 -0.013 -0.034 0.478 ------------------------ ATOM 111 ------------------------ Tr[ns(111)] (up, down, total) = 4.83195 4.84363 9.67558 Atomic magnetic moment for atom 111 = -0.01168 SPIN 1 eigenvalues: 0.963 0.965 0.965 0.968 0.970 eigenvectors (columns): 0.161 -0.344 -0.871 -0.296 0.095 0.689 -0.026 0.069 -0.030 -0.721 -0.027 0.715 -0.054 -0.696 -0.028 0.087 0.605 -0.446 0.654 -0.010 0.701 0.057 0.186 -0.010 0.686 occupation matrix ns (before diag.): 0.966 -0.001 0.001 -0.000 0.000 -0.001 0.967 0.000 -0.000 -0.003 0.001 0.000 0.966 -0.001 -0.000 -0.000 -0.000 -0.001 0.966 -0.000 0.000 -0.003 -0.000 -0.000 0.967 SPIN 2 eigenvalues: 0.966 0.967 0.968 0.970 0.973 eigenvectors (columns): -0.089 0.184 -0.906 -0.358 0.093 -0.696 0.019 -0.015 0.035 -0.717 0.067 -0.791 0.056 -0.594 -0.116 -0.006 -0.572 -0.395 0.718 0.034 -0.709 -0.112 0.138 -0.051 0.680 occupation matrix ns (before diag.): 0.968 -0.001 0.000 -0.000 0.000 -0.001 0.969 0.000 -0.000 -0.004 0.000 0.000 0.968 -0.001 -0.000 -0.000 -0.000 -0.001 0.969 0.000 0.000 -0.004 -0.000 0.000 0.969 ------------------------ ATOM 114 ------------------------ Tr[ns(114)] (up, down, total) = 0.18586 0.16275 0.34861 Atomic magnetic moment for atom 114 = 0.02311 SPIN 1 eigenvalues: 0.012 0.035 0.139 eigenvectors (columns): -0.200 -0.361 -0.911 0.341 0.846 -0.410 0.919 -0.392 -0.046 occupation matrix ns (before diag.): 0.120 0.041 0.009 0.041 0.050 -0.005 0.009 -0.005 0.016 SPIN 2 eigenvalues: 0.008 0.025 0.131 eigenvectors (columns): -0.163 -0.273 -0.948 0.256 0.916 -0.307 0.953 -0.293 -0.079 occupation matrix ns (before diag.): 0.120 0.032 0.011 0.032 0.033 -0.002 0.011 -0.002 0.010 ------------------------ ATOM 115 ------------------------ Tr[ns(115)] (up, down, total) = 0.18729 0.18860 0.37589 Atomic magnetic moment for atom 115 = -0.00131 SPIN 1 eigenvalues: 0.026 0.040 0.121 eigenvectors (columns): -0.399 0.693 -0.600 0.458 -0.417 -0.785 -0.794 -0.588 -0.151 occupation matrix ns (before diag.): 0.067 0.041 0.003 0.041 0.087 0.015 0.003 0.015 0.033 SPIN 2 eigenvalues: 0.017 0.032 0.139 eigenvectors (columns): -0.615 -0.447 -0.650 0.563 0.329 -0.758 -0.552 0.832 -0.049 occupation matrix ns (before diag.): 0.072 0.058 -0.002 0.058 0.089 0.009 -0.002 0.009 0.028 ------------------------ ATOM 118 ------------------------ Tr[ns(118)] (up, down, total) = 0.00062 0.00044 0.00106 Atomic magnetic moment for atom 118 = 0.00018 SPIN 1 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): -0.004 0.485 -0.875 -0.354 0.817 0.455 0.935 0.312 0.169 occupation matrix ns (before diag.): 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 SPIN 2 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): -0.104 0.359 -0.927 -0.591 0.727 0.348 0.800 0.585 0.137 occupation matrix ns (before diag.): 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 ------------------------ ATOM 119 ------------------------ Tr[ns(119)] (up, down, total) = 0.00383 0.00235 0.00618 Atomic magnetic moment for atom 119 = 0.00147 SPIN 1 eigenvalues: 0.000 0.000 0.003 eigenvectors (columns): -0.788 0.483 -0.382 0.023 0.643 0.766 -0.616 -0.594 0.517 occupation matrix ns (before diag.): 0.001 -0.001 -0.001 -0.001 0.002 0.001 -0.001 0.001 0.001 SPIN 2 eigenvalues: 0.000 0.000 0.002 eigenvectors (columns): -0.759 0.525 -0.385 0.103 0.681 0.725 -0.642 -0.511 0.571 occupation matrix ns (before diag.): 0.001 -0.000 -0.000 -0.000 0.001 0.001 -0.000 0.001 0.001 ------------------------ ATOM 120 ------------------------ Tr[ns(120)] (up, down, total) = 4.90554 4.88791 9.79345 Atomic magnetic moment for atom 120 = 0.01763 SPIN 1 eigenvalues: 0.978 0.979 0.980 0.984 0.985 eigenvectors (columns): 0.156 0.420 0.003 -0.889 -0.093 -0.399 0.047 0.899 -0.026 -0.173 0.103 0.003 -0.139 0.122 -0.977 -0.328 -0.823 -0.130 -0.439 -0.074 0.835 -0.380 0.395 -0.034 0.027 occupation matrix ns (before diag.): 0.983 0.000 -0.000 0.002 -0.000 0.000 0.980 0.001 -0.000 0.001 -0.000 0.001 0.984 0.000 -0.000 0.002 -0.000 0.000 0.980 0.000 -0.000 0.001 -0.000 0.000 0.978 SPIN 2 eigenvalues: 0.974 0.975 0.976 0.981 0.982 eigenvectors (columns): -0.154 0.533 -0.189 0.098 -0.804 -0.556 -0.446 -0.688 -0.129 -0.043 0.060 -0.068 0.187 -0.954 -0.217 0.271 -0.714 0.234 0.239 -0.552 -0.768 -0.041 0.633 0.083 -0.019 occupation matrix ns (before diag.): 0.979 0.000 0.001 0.003 -0.000 0.000 0.975 0.001 -0.000 -0.001 0.001 0.001 0.981 -0.000 -0.000 0.003 -0.000 -0.000 0.977 0.000 -0.000 -0.001 -0.000 0.000 0.975 ------------------------ ATOM 123 ------------------------ Tr[ns(123)] (up, down, total) = 1.69660 1.71949 3.41609 Atomic magnetic moment for atom 123 = -0.02289 SPIN 1 eigenvalues: 0.488 0.585 0.624 eigenvectors (columns): -0.976 0.072 -0.207 -0.058 0.827 0.559 -0.211 -0.557 0.803 occupation matrix ns (before diag.): 0.494 -0.010 -0.026 -0.010 0.597 0.016 -0.026 0.016 0.606 SPIN 2 eigenvalues: 0.495 0.602 0.623 eigenvectors (columns): -0.980 -0.100 -0.175 -0.147 0.948 0.281 -0.138 -0.301 0.944 occupation matrix ns (before diag.): 0.500 -0.016 -0.018 -0.016 0.602 0.003 -0.018 0.003 0.618 ------------------------ ATOM 124 ------------------------ Tr[ns(124)] (up, down, total) = 1.24547 1.26563 2.51110 Atomic magnetic moment for atom 124 = -0.02016 SPIN 1 eigenvalues: 0.376 0.419 0.451 eigenvectors (columns): 0.122 -0.914 -0.388 0.632 0.373 -0.679 0.765 -0.162 0.623 occupation matrix ns (before diag.): 0.423 0.005 -0.012 0.005 0.416 -0.034 -0.012 -0.034 0.406 SPIN 2 eigenvalues: 0.365 0.405 0.495 eigenvectors (columns): 0.019 0.942 -0.336 0.770 -0.228 -0.595 0.637 0.247 0.730 occupation matrix ns (before diag.): 0.416 0.017 -0.023 0.017 0.413 -0.059 -0.023 -0.059 0.437 ------------------------ ATOM 125 ------------------------ Tr[ns(125)] (up, down, total) = 4.82946 4.84249 9.67195 Atomic magnetic moment for atom 125 = -0.01303 SPIN 1 eigenvalues: 0.963 0.964 0.965 0.967 0.970 eigenvectors (columns): 0.095 -0.580 -0.772 -0.221 0.095 0.697 -0.062 0.019 0.088 -0.709 0.027 0.550 -0.196 -0.801 -0.125 0.073 0.594 -0.585 0.543 0.071 0.707 0.056 0.152 -0.082 0.684 occupation matrix ns (before diag.): 0.965 -0.001 0.001 0.000 0.000 -0.001 0.966 0.000 -0.000 -0.004 0.001 0.000 0.966 -0.001 -0.000 0.000 -0.000 -0.001 0.965 -0.000 0.000 -0.004 -0.000 -0.000 0.966 SPIN 2 eigenvalues: 0.965 0.967 0.968 0.970 0.973 eigenvectors (columns): 0.052 -0.481 -0.839 -0.232 0.090 0.716 -0.076 -0.001 0.054 -0.692 0.005 0.568 -0.115 -0.806 -0.120 0.065 0.661 -0.520 0.535 0.036 0.693 0.049 0.113 -0.083 0.706 occupation matrix ns (before diag.): 0.968 -0.000 0.000 0.000 0.000 -0.000 0.969 0.000 -0.000 -0.004 0.000 0.000 0.969 -0.001 -0.000 0.000 -0.000 -0.001 0.968 -0.000 0.000 -0.004 -0.000 -0.000 0.969 ------------------------ ATOM 128 ------------------------ Tr[ns(128)] (up, down, total) = 0.18161 0.16046 0.34208 Atomic magnetic moment for atom 128 = 0.02115 SPIN 1 eigenvalues: 0.012 0.033 0.137 eigenvectors (columns): -0.216 -0.341 -0.915 0.344 0.850 -0.398 0.914 -0.401 -0.066 occupation matrix ns (before diag.): 0.119 0.039 0.011 0.039 0.047 -0.004 0.011 -0.004 0.016 SPIN 2 eigenvalues: 0.007 0.024 0.129 eigenvectors (columns): -0.175 -0.261 -0.949 0.257 0.919 -0.300 0.950 -0.296 -0.094 occupation matrix ns (before diag.): 0.118 0.031 0.012 0.031 0.033 -0.001 0.012 -0.001 0.010 ------------------------ ATOM 129 ------------------------ Tr[ns(129)] (up, down, total) = 0.11378 0.11043 0.22421 Atomic magnetic moment for atom 129 = 0.00335 SPIN 1 eigenvalues: 0.006 0.011 0.097 eigenvectors (columns): 0.233 -0.847 -0.478 -0.363 0.380 -0.851 0.902 0.372 -0.219 occupation matrix ns (before diag.): 0.031 0.035 0.008 0.035 0.072 0.018 0.008 0.018 0.011 SPIN 2 eigenvalues: 0.002 0.007 0.101 eigenvectors (columns): 0.273 -0.814 -0.513 -0.348 0.414 -0.841 0.897 0.408 -0.170 occupation matrix ns (before diag.): 0.032 0.041 0.007 0.041 0.073 0.015 0.007 0.015 0.006 ------------------------ ATOM 130 ------------------------ Tr[ns(130)] (up, down, total) = 4.82342 4.83863 9.66205 Atomic magnetic moment for atom 130 = -0.01521 SPIN 1 eigenvalues: 0.961 0.963 0.965 0.966 0.969 eigenvectors (columns): 0.151 0.684 0.643 0.298 0.084 0.748 -0.033 -0.075 0.042 -0.658 -0.056 -0.360 0.694 -0.599 -0.163 0.025 -0.620 0.314 0.715 0.069 0.644 -0.130 -0.016 -0.199 0.728 occupation matrix ns (before diag.): 0.964 -0.001 0.000 0.001 0.000 -0.001 0.965 0.001 -0.000 -0.004 0.000 0.001 0.965 -0.001 -0.000 0.001 -0.000 -0.001 0.965 -0.000 0.000 -0.004 -0.000 -0.000 0.965 SPIN 2 eigenvalues: 0.964 0.966 0.968 0.969 0.971 eigenvectors (columns): 0.185 0.640 0.640 0.368 0.108 0.748 -0.053 -0.058 0.010 -0.659 -0.047 -0.371 0.727 -0.567 -0.096 -0.030 -0.646 0.236 0.726 0.007 0.635 -0.183 -0.053 -0.126 0.738 occupation matrix ns (before diag.): 0.967 -0.001 0.000 0.001 -0.000 -0.001 0.967 0.000 0.000 -0.004 0.000 0.000 0.968 -0.001 -0.000 0.001 0.000 -0.001 0.968 -0.000 -0.000 -0.004 -0.000 -0.000 0.968 ------------------------ ATOM 133 ------------------------ Tr[ns(133)] (up, down, total) = 0.00056 0.00042 0.00098 Atomic magnetic moment for atom 133 = 0.00013 SPIN 1 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): 0.008 0.391 -0.920 -0.260 0.889 0.376 0.965 0.237 0.109 occupation matrix ns (before diag.): 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 SPIN 2 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): -0.051 0.267 -0.962 -0.524 0.813 0.254 0.850 0.518 0.098 occupation matrix ns (before diag.): 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 ------------------------ ATOM 134 ------------------------ Tr[ns(134)] (up, down, total) = 0.00028 0.00021 0.00049 Atomic magnetic moment for atom 134 = 0.00007 SPIN 1 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): 0.367 0.928 0.072 0.831 -0.292 -0.474 0.418 -0.233 0.878 occupation matrix ns (before diag.): 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 SPIN 2 eigenvalues: 0.000 0.000 0.000 eigenvectors (columns): -0.417 0.892 -0.176 0.834 0.298 -0.465 0.362 0.341 0.867 occupation matrix ns (before diag.): 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 Number of occupied Hubbard levels = 315.7120 negative rho (up, down): 1.233E+00 2.143E+00 total cpu time spent up to now is 1711.8 secs total energy = -7144.73677917 Ry estimated scf accuracy < 7072.23235420 Ry total magnetization = 24.16 Bohr mag/cell absolute magnetization = 27.56 Bohr mag/cell iteration # 2 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 negative rho (up, down): 1.168E+00 1.504E+00 total cpu time spent up to now is 2940.1 secs total energy = -7179.34971210 Ry estimated scf accuracy < 2093.63180966 Ry total magnetization = 39.25 Bohr mag/cell absolute magnetization = 40.47 Bohr mag/cell iteration # 3 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.4 negative rho (up, down): 8.125E-01 9.204E-01 total cpu time spent up to now is 4210.8 secs total energy = -7248.31289243 Ry estimated scf accuracy < 425.26697807 Ry total magnetization = 15.64 Bohr mag/cell absolute magnetization = 16.31 Bohr mag/cell iteration # 4 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 negative rho (up, down): 6.087E-01 6.115E-01 total cpu time spent up to now is 4851.3 secs total energy = -7288.76492020 Ry estimated scf accuracy < 236.65421670 Ry total magnetization = 6.82 Bohr mag/cell absolute magnetization = 8.63 Bohr mag/cell iteration # 5 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 5.138E-01 5.082E-01 total cpu time spent up to now is 5367.0 secs total energy = -7292.62035137 Ry estimated scf accuracy < 96.36689745 Ry total magnetization = 27.57 Bohr mag/cell absolute magnetization = 28.45 Bohr mag/cell iteration # 6 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 negative rho (up, down): 4.182E-01 4.068E-01 total cpu time spent up to now is 5860.7 secs total energy = -7297.49216535 Ry estimated scf accuracy < 42.49323001 Ry total magnetization = 16.00 Bohr mag/cell absolute magnetization = 17.23 Bohr mag/cell iteration # 7 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.52E-03, avg # of iterations = 1.0 negative rho (up, down): 2.886E-01 2.783E-01 total cpu time spent up to now is 6336.8 secs total energy = -7296.87067720 Ry estimated scf accuracy < 29.61799572 Ry total magnetization = 16.64 Bohr mag/cell absolute magnetization = 18.52 Bohr mag/cell iteration # 8 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 1.0 negative rho (up, down): 2.457E-01 2.335E-01 total cpu time spent up to now is 6811.1 secs total energy = -7294.41029391 Ry estimated scf accuracy < 98.96214942 Ry total magnetization = 24.00 Bohr mag/cell absolute magnetization = 26.85 Bohr mag/cell iteration # 9 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 1.0 negative rho (up, down): 1.884E-01 1.768E-01 total cpu time spent up to now is 7284.7 secs total energy = -7297.82375996 Ry estimated scf accuracy < 16.47063410 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 25.30 Bohr mag/cell iteration # 10 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 1.0 negative rho (up, down): 1.718E-01 1.603E-01 total cpu time spent up to now is 7767.8 secs total energy = -7297.81108815 Ry estimated scf accuracy < 13.73420881 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 29.93 Bohr mag/cell iteration # 11 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 1.0 negative rho (up, down): 1.701E-01 1.550E-01 total cpu time spent up to now is 8239.7 secs total energy = -7298.44581808 Ry estimated scf accuracy < 10.95397874 Ry total magnetization = 24.36 Bohr mag/cell absolute magnetization = 35.88 Bohr mag/cell iteration # 12 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 1.0 negative rho (up, down): 1.755E-01 1.567E-01 total cpu time spent up to now is 8708.7 secs total energy = -7298.69130204 Ry estimated scf accuracy < 10.89729599 Ry total magnetization = 24.05 Bohr mag/cell absolute magnetization = 37.30 Bohr mag/cell iteration # 13 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 1.0 negative rho (up, down): 1.749E-01 1.430E-01 total cpu time spent up to now is 9171.8 secs total energy = -7298.35067108 Ry estimated scf accuracy < 10.41297182 Ry total magnetization = 24.38 Bohr mag/cell absolute magnetization = 38.39 Bohr mag/cell iteration # 14 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 1.0 negative rho (up, down): 1.878E-01 1.591E-01 total cpu time spent up to now is 9643.1 secs total energy = -7298.64189066 Ry estimated scf accuracy < 20.10772720 Ry total magnetization = 23.31 Bohr mag/cell absolute magnetization = 45.23 Bohr mag/cell iteration # 15 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 5.2 negative rho (up, down): 1.862E-01 1.595E-01 total cpu time spent up to now is 10157.9 secs total energy = -7298.98009830 Ry estimated scf accuracy < 30.07454159 Ry total magnetization = 26.72 Bohr mag/cell absolute magnetization = 49.84 Bohr mag/cell iteration # 16 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 1.0 negative rho (up, down): 1.865E-01 1.681E-01 total cpu time spent up to now is 10630.7 secs total energy = -7299.28919814 Ry estimated scf accuracy < 22.03970929 Ry total magnetization = 25.00 Bohr mag/cell absolute magnetization = 48.97 Bohr mag/cell iteration # 17 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 1.1 negative rho (up, down): 1.728E-01 1.612E-01 total cpu time spent up to now is 11098.1 secs total energy = -7298.06634755 Ry estimated scf accuracy < 20.37261326 Ry total magnetization = 25.57 Bohr mag/cell absolute magnetization = 49.61 Bohr mag/cell iteration # 18 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 2.0 negative rho (up, down): 1.724E-01 1.606E-01 total cpu time spent up to now is 11593.8 secs total energy = -7298.55680836 Ry estimated scf accuracy < 15.84330191 Ry total magnetization = 27.41 Bohr mag/cell absolute magnetization = 48.95 Bohr mag/cell iteration # 19 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 1.0 negative rho (up, down): 1.717E-01 1.555E-01 total cpu time spent up to now is 12053.8 secs total energy = -7298.42316044 Ry estimated scf accuracy < 15.35483369 Ry total magnetization = 27.50 Bohr mag/cell absolute magnetization = 49.26 Bohr mag/cell iteration # 20 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 1.2 negative rho (up, down): 1.788E-01 1.566E-01 total cpu time spent up to now is 12531.8 secs total energy = -7298.65528932 Ry estimated scf accuracy < 12.39495383 Ry total magnetization = 26.00 Bohr mag/cell absolute magnetization = 48.96 Bohr mag/cell iteration # 21 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 1.0 negative rho (up, down): 1.793E-01 1.497E-01 total cpu time spent up to now is 12996.2 secs total energy = -7298.67593473 Ry estimated scf accuracy < 11.39202250 Ry total magnetization = 27.00 Bohr mag/cell absolute magnetization = 50.23 Bohr mag/cell iteration # 22 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 1.5 negative rho (up, down): 1.820E-01 1.637E-01 total cpu time spent up to now is 13480.2 secs total energy = -7297.76186176 Ry estimated scf accuracy < 15.86519599 Ry total magnetization = 27.77 Bohr mag/cell absolute magnetization = 52.12 Bohr mag/cell iteration # 23 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 2.0 negative rho (up, down): 1.763E-01 1.532E-01 total cpu time spent up to now is 13984.7 secs total energy = -7298.20201583 Ry estimated scf accuracy < 8.55510002 Ry total magnetization = 28.74 Bohr mag/cell absolute magnetization = 52.62 Bohr mag/cell iteration # 24 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 1.4 negative rho (up, down): 1.914E-01 1.718E-01 total cpu time spent up to now is 14469.8 secs total energy = -7297.39833261 Ry estimated scf accuracy < 6.66882152 Ry total magnetization = 28.00 Bohr mag/cell absolute magnetization = 52.93 Bohr mag/cell iteration # 25 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 6.1 negative rho (up, down): 1.814E-01 1.757E-01 total cpu time spent up to now is 15003.0 secs total energy = -7297.99515487 Ry estimated scf accuracy < 9.61867396 Ry total magnetization = 24.04 Bohr mag/cell absolute magnetization = 55.50 Bohr mag/cell iteration # 26 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 1.6 negative rho (up, down): 1.718E-01 1.610E-01 total cpu time spent up to now is 15497.4 secs total energy = -7298.46234940 Ry estimated scf accuracy < 4.87790589 Ry total magnetization = 23.92 Bohr mag/cell absolute magnetization = 55.35 Bohr mag/cell iteration # 27 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.48E-04, avg # of iterations = 1.9 negative rho (up, down): 1.731E-01 1.631E-01 total cpu time spent up to now is 15984.9 secs total energy = -7298.44083365 Ry estimated scf accuracy < 3.53245074 Ry total magnetization = 23.50 Bohr mag/cell absolute magnetization = 55.11 Bohr mag/cell iteration # 28 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.42E-04, avg # of iterations = 4.4 negative rho (up, down): 1.716E-01 1.588E-01 total cpu time spent up to now is 16490.5 secs total energy = -7298.57254913 Ry estimated scf accuracy < 1.84055886 Ry total magnetization = 22.50 Bohr mag/cell absolute magnetization = 54.69 Bohr mag/cell iteration # 29 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.82E-04, avg # of iterations = 10.1 negative rho (up, down): 1.742E-01 1.574E-01 total cpu time spent up to now is 17074.0 secs total energy = -7298.62466395 Ry estimated scf accuracy < 1.50663633 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 54.51 Bohr mag/cell iteration # 30 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.31E-04, avg # of iterations = 8.2 negative rho (up, down): 1.762E-01 1.659E-01 total cpu time spent up to now is 17622.8 secs total energy = -7298.30954080 Ry estimated scf accuracy < 0.93342654 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 54.39 Bohr mag/cell iteration # 31 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 11.9 negative rho (up, down): 1.748E-01 1.557E-01 total cpu time spent up to now is 18242.1 secs total energy = -7298.65428635 Ry estimated scf accuracy < 3.86734039 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 55.45 Bohr mag/cell iteration # 32 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 2.0 negative rho (up, down): 1.749E-01 1.562E-01 total cpu time spent up to now is 18737.8 secs total energy = -7298.70335258 Ry estimated scf accuracy < 3.41158481 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 55.10 Bohr mag/cell iteration # 33 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 1.0 negative rho (up, down): 1.750E-01 1.565E-01 total cpu time spent up to now is 19199.3 secs total energy = -7298.70082874 Ry estimated scf accuracy < 3.34436638 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 54.94 Bohr mag/cell iteration # 34 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 1.0 negative rho (up, down): 1.749E-01 1.558E-01 total cpu time spent up to now is 19662.2 secs total energy = -7298.69593350 Ry estimated scf accuracy < 3.28602071 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 54.91 Bohr mag/cell iteration # 35 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 1.0 negative rho (up, down): 1.757E-01 1.534E-01 total cpu time spent up to now is 20123.3 secs total energy = -7298.71321143 Ry estimated scf accuracy < 3.24324151 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 54.92 Bohr mag/cell iteration # 36 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 1.0 negative rho (up, down): 1.754E-01 1.510E-01 total cpu time spent up to now is 20585.8 secs total energy = -7298.70905543 Ry estimated scf accuracy < 2.96281474 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 54.85 Bohr mag/cell iteration # 37 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 1.0 negative rho (up, down): 1.754E-01 1.506E-01 total cpu time spent up to now is 21046.8 secs total energy = -7298.72192554 Ry estimated scf accuracy < 2.79308397 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 54.81 Bohr mag/cell iteration # 38 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 1.0 negative rho (up, down): 1.744E-01 1.502E-01 total cpu time spent up to now is 21506.9 secs total energy = -7298.70451571 Ry estimated scf accuracy < 2.75053123 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 54.80 Bohr mag/cell iteration # 39 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 1.5 negative rho (up, down): 1.765E-01 1.501E-01 total cpu time spent up to now is 21983.8 secs total energy = -7298.67351078 Ry estimated scf accuracy < 1.91910097 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 54.54 Bohr mag/cell iteration # 40 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 6.2 negative rho (up, down): 1.768E-01 1.507E-01 total cpu time spent up to now is 22540.9 secs total energy = -7298.87194323 Ry estimated scf accuracy < 7.93002286 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 53.83 Bohr mag/cell iteration # 41 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 2.2 negative rho (up, down): 1.785E-01 1.530E-01 total cpu time spent up to now is 23033.7 secs total energy = -7298.89433926 Ry estimated scf accuracy < 3.84370935 Ry total magnetization = 21.00 Bohr mag/cell absolute magnetization = 54.13 Bohr mag/cell iteration # 42 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.43E-04, avg # of iterations = 4.8 negative rho (up, down): 1.785E-01 1.718E-01 total cpu time spent up to now is 23543.1 secs total energy = -7298.60684654 Ry estimated scf accuracy < 3.39094269 Ry total magnetization = 20.50 Bohr mag/cell absolute magnetization = 53.78 Bohr mag/cell iteration # 43 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 7.4 negative rho (up, down): 1.779E-01 1.862E-01 total cpu time spent up to now is 24076.0 secs total energy = -7298.63291325 Ry estimated scf accuracy < 3.34949476 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 54.05 Bohr mag/cell iteration # 44 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 5.5 negative rho (up, down): 1.777E-01 1.777E-01 total cpu time spent up to now is 24571.1 secs total energy = -7298.70782704 Ry estimated scf accuracy < 3.42146593 Ry total magnetization = 19.50 Bohr mag/cell absolute magnetization = 54.47 Bohr mag/cell iteration # 45 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 1.9 negative rho (up, down): 1.752E-01 1.686E-01 total cpu time spent up to now is 25057.7 secs total energy = -7298.56041049 Ry estimated scf accuracy < 3.24693975 Ry total magnetization = 19.50 Bohr mag/cell absolute magnetization = 54.47 Bohr mag/cell iteration # 46 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 5.0 negative rho (up, down): 1.734E-01 1.647E-01 total cpu time spent up to now is 25572.7 secs total energy = -7298.79545644 Ry estimated scf accuracy < 1.44789194 Ry total magnetization = 18.65 Bohr mag/cell absolute magnetization = 53.84 Bohr mag/cell iteration # 47 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 3.4 negative rho (up, down): 1.711E-01 1.568E-01 total cpu time spent up to now is 26066.7 secs total energy = -7298.86698020 Ry estimated scf accuracy < 1.14592105 Ry total magnetization = 18.66 Bohr mag/cell absolute magnetization = 53.85 Bohr mag/cell iteration # 48 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 5.2 negative rho (up, down): 1.726E-01 1.573E-01 total cpu time spent up to now is 26576.6 secs total energy = -7298.90418426 Ry estimated scf accuracy < 0.99461560 Ry total magnetization = 18.00 Bohr mag/cell absolute magnetization = 53.47 Bohr mag/cell iteration # 49 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 1.6 negative rho (up, down): 1.925E-01 1.516E-01 total cpu time spent up to now is 27054.4 secs total energy = -7298.93801760 Ry estimated scf accuracy < 0.97179207 Ry total magnetization = 18.00 Bohr mag/cell absolute magnetization = 53.43 Bohr mag/cell iteration # 50 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 2.0 negative rho (up, down): 2.147E-01 1.517E-01 total cpu time spent up to now is 27555.9 secs total energy = -7298.91040534 Ry estimated scf accuracy < 0.66193742 Ry total magnetization = 18.00 Bohr mag/cell absolute magnetization = 53.30 Bohr mag/cell iteration # 51 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.0 negative rho (up, down): 2.154E-01 1.522E-01 total cpu time spent up to now is 28065.6 secs total energy = -7298.86598676 Ry estimated scf accuracy < 0.59070890 Ry total magnetization = 18.00 Bohr mag/cell absolute magnetization = 53.32 Bohr mag/cell iteration # 52 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.06E-05, avg # of iterations = 3.2 negative rho (up, down): 1.734E-01 1.525E-01 total cpu time spent up to now is 28558.8 secs total energy = -7298.79516688 Ry estimated scf accuracy < 0.59298544 Ry total magnetization = 18.00 Bohr mag/cell absolute magnetization = 53.36 Bohr mag/cell iteration # 53 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.06E-05, avg # of iterations = 5.6 negative rho (up, down): 1.744E-01 1.537E-01 total cpu time spent up to now is 29083.9 secs total energy = -7298.89959898 Ry estimated scf accuracy < 0.42916722 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.57 Bohr mag/cell iteration # 54 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.58E-05, avg # of iterations = 2.0 negative rho (up, down): 1.744E-01 1.532E-01 total cpu time spent up to now is 29573.3 secs total energy = -7298.91824106 Ry estimated scf accuracy < 0.36347794 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.50 Bohr mag/cell iteration # 55 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.57E-05, avg # of iterations = 1.5 negative rho (up, down): 1.739E-01 1.531E-01 total cpu time spent up to now is 30046.3 secs total energy = -7298.90056457 Ry estimated scf accuracy < 0.38030254 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.47 Bohr mag/cell iteration # 56 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.57E-05, avg # of iterations = 2.0 negative rho (up, down): 1.746E-01 1.531E-01 total cpu time spent up to now is 30534.3 secs total energy = -7298.91305603 Ry estimated scf accuracy < 0.30831969 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.62 Bohr mag/cell iteration # 57 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.73E-05, avg # of iterations = 2.0 negative rho (up, down): 1.750E-01 1.536E-01 total cpu time spent up to now is 31024.5 secs total energy = -7298.90411901 Ry estimated scf accuracy < 0.27643491 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.77 Bohr mag/cell iteration # 58 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.24E-05, avg # of iterations = 2.0 negative rho (up, down): 1.753E-01 1.535E-01 total cpu time spent up to now is 31515.2 secs total energy = -7298.91586601 Ry estimated scf accuracy < 0.26328394 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.65 Bohr mag/cell iteration # 59 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.04E-05, avg # of iterations = 1.2 negative rho (up, down): 1.753E-01 1.537E-01 total cpu time spent up to now is 31991.0 secs total energy = -7298.90365975 Ry estimated scf accuracy < 0.24085489 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.63 Bohr mag/cell iteration # 60 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.69E-05, avg # of iterations = 2.0 negative rho (up, down): 1.756E-01 1.544E-01 total cpu time spent up to now is 32496.7 secs total energy = -7298.90306897 Ry estimated scf accuracy < 0.20315720 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.80 Bohr mag/cell iteration # 61 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.12E-05, avg # of iterations = 2.0 negative rho (up, down): 1.802E-01 1.604E-01 total cpu time spent up to now is 33038.3 secs total energy = -7298.87120365 Ry estimated scf accuracy < 0.16372454 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.74 Bohr mag/cell iteration # 62 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.51E-05, avg # of iterations = 12.0 negative rho (up, down): 1.779E-01 1.581E-01 total cpu time spent up to now is 33638.3 secs total energy = -7298.89033689 Ry estimated scf accuracy < 0.22523725 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.60 Bohr mag/cell iteration # 63 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.0 negative rho (up, down): 1.753E-01 1.554E-01 total cpu time spent up to now is 34166.0 secs total energy = -7298.84219104 Ry estimated scf accuracy < 1.62214897 Ry total magnetization = 21.94 Bohr mag/cell absolute magnetization = 54.08 Bohr mag/cell iteration # 64 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.1 negative rho (up, down): 1.862E-01 1.666E-01 total cpu time spent up to now is 34707.1 secs total energy = -7298.88079927 Ry estimated scf accuracy < 0.16638317 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.68 Bohr mag/cell iteration # 65 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 2.51E-05, avg # of iterations = 5.5 negative rho (up, down): 1.876E-01 1.679E-01 total cpu time spent up to now is 35253.5 secs total energy = -7298.90009558 Ry estimated scf accuracy < 0.33164853 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.57 Bohr mag/cell iteration # 66 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 1.5 negative rho (up, down): 1.943E-01 1.746E-01 total cpu time spent up to now is 35757.1 secs total energy = -7298.90263616 Ry estimated scf accuracy < 0.41232158 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.55 Bohr mag/cell iteration # 67 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.0 negative rho (up, down): 1.849E-01 1.655E-01 total cpu time spent up to now is 36284.9 secs total energy = -7298.88849585 Ry estimated scf accuracy < 0.63660606 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.43 Bohr mag/cell iteration # 68 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.0 negative rho (up, down): 1.939E-01 1.748E-01 total cpu time spent up to now is 36817.9 secs total energy = -7298.91593158 Ry estimated scf accuracy < 0.33996365 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.58 Bohr mag/cell iteration # 69 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 1.6 negative rho (up, down): 1.747E-01 1.544E-01 total cpu time spent up to now is 37326.9 secs total energy = -7298.88094663 Ry estimated scf accuracy < 0.39081215 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.62 Bohr mag/cell iteration # 70 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.0 negative rho (up, down): 1.747E-01 1.544E-01 total cpu time spent up to now is 37843.6 secs total energy = -7298.90261137 Ry estimated scf accuracy < 0.31683765 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.46 Bohr mag/cell iteration # 71 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 1.1 negative rho (up, down): 1.747E-01 1.544E-01 total cpu time spent up to now is 38340.2 secs total energy = -7298.90295530 Ry estimated scf accuracy < 0.31597135 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.46 Bohr mag/cell iteration # 72 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 1.4 negative rho (up, down): 1.961E-01 1.779E-01 total cpu time spent up to now is 38840.9 secs total energy = -7298.81178749 Ry estimated scf accuracy < 0.31153754 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.46 Bohr mag/cell iteration # 73 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.51E-05, avg # of iterations = 11.1 negative rho (up, down): 2.026E-01 1.843E-01 total cpu time spent up to now is 39453.8 secs total energy = -7298.92088968 Ry estimated scf accuracy < 0.75733220 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.63 Bohr mag/cell iteration # 74 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 1.6 negative rho (up, down): 2.056E-01 1.879E-01 total cpu time spent up to now is 39983.2 secs total energy = -7298.91565015 Ry estimated scf accuracy < 0.66187768 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.62 Bohr mag/cell iteration # 75 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.0 negative rho (up, down): 2.071E-01 1.894E-01 total cpu time spent up to now is 40510.8 secs total energy = -7298.95536526 Ry estimated scf accuracy < 0.93979763 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.52 Bohr mag/cell iteration # 76 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 1.0 negative rho (up, down): 2.089E-01 1.903E-01 total cpu time spent up to now is 41014.6 secs total energy = -7298.82993124 Ry estimated scf accuracy < 1.00722160 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.53 Bohr mag/cell iteration # 77 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.9 negative rho (up, down): 2.018E-01 1.831E-01 total cpu time spent up to now is 41566.1 secs total energy = -7298.84468752 Ry estimated scf accuracy < 0.92065786 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.36 Bohr mag/cell iteration # 78 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.0 negative rho (up, down): 2.174E-01 1.991E-01 total cpu time spent up to now is 42096.9 secs total energy = -7298.90418291 Ry estimated scf accuracy < 0.51705900 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.43 Bohr mag/cell iteration # 79 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.0 negative rho (up, down): 1.956E-01 1.775E-01 total cpu time spent up to now is 42631.9 secs total energy = -7298.87448961 Ry estimated scf accuracy < 1.14331718 Ry total magnetization = 20.50 Bohr mag/cell absolute magnetization = 53.49 Bohr mag/cell iteration # 80 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.0 negative rho (up, down): 1.930E-01 1.743E-01 total cpu time spent up to now is 43150.0 secs total energy = -7298.87572397 Ry estimated scf accuracy < 0.99059415 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.57 Bohr mag/cell iteration # 81 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.0 negative rho (up, down): 1.967E-01 1.780E-01 total cpu time spent up to now is 43666.3 secs total energy = -7298.88613002 Ry estimated scf accuracy < 0.66270069 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.50 Bohr mag/cell iteration # 82 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.0 negative rho (up, down): 1.844E-01 1.651E-01 total cpu time spent up to now is 44192.9 secs total energy = -7298.88129191 Ry estimated scf accuracy < 1.53613627 Ry total magnetization = 21.50 Bohr mag/cell absolute magnetization = 54.48 Bohr mag/cell iteration # 83 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.0 negative rho (up, down): 1.760E-01 1.563E-01 total cpu time spent up to now is 44741.0 secs total energy = -7298.90203599 Ry estimated scf accuracy < 0.97214658 Ry total magnetization = 20.92 Bohr mag/cell absolute magnetization = 53.87 Bohr mag/cell iteration # 84 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.0 negative rho (up, down): 1.940E-01 1.754E-01 total cpu time spent up to now is 45264.9 secs total energy = -7298.78312440 Ry estimated scf accuracy < 1.09483394 Ry total magnetization = 20.46 Bohr mag/cell absolute magnetization = 53.69 Bohr mag/cell iteration # 85 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.4 negative rho (up, down): 1.809E-01 1.622E-01 total cpu time spent up to now is 45807.1 secs total energy = -7298.88137817 Ry estimated scf accuracy < 0.35190240 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.51 Bohr mag/cell iteration # 86 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.0 negative rho (up, down): 1.765E-01 1.579E-01 total cpu time spent up to now is 46342.2 secs total energy = -7298.85863522 Ry estimated scf accuracy < 0.28788009 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.64 Bohr mag/cell iteration # 87 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.0 negative rho (up, down): 1.774E-01 1.586E-01 total cpu time spent up to now is 46910.2 secs total energy = -7298.85895394 Ry estimated scf accuracy < 0.32275330 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.72 Bohr mag/cell iteration # 88 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.0 negative rho (up, down): 1.769E-01 1.585E-01 total cpu time spent up to now is 47465.4 secs total energy = -7298.88530093 Ry estimated scf accuracy < 0.15525577 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.64 Bohr mag/cell iteration # 89 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 2.0 negative rho (up, down): 1.752E-01 1.571E-01 total cpu time spent up to now is 48013.4 secs total energy = -7298.87033073 Ry estimated scf accuracy < 0.19663985 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.68 Bohr mag/cell iteration # 90 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 3.4 negative rho (up, down): 1.758E-01 1.578E-01 total cpu time spent up to now is 48492.4 secs total energy = -7298.88486986 Ry estimated scf accuracy < 0.67321006 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 53.70 Bohr mag/cell iteration # 91 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 2.0 negative rho (up, down): 1.748E-01 1.568E-01 total cpu time spent up to now is 48930.8 secs total energy = -7298.89117240 Ry estimated scf accuracy < 0.73824369 Ry total magnetization = 20.97 Bohr mag/cell absolute magnetization = 53.80 Bohr mag/cell iteration # 92 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 1.4 negative rho (up, down): 1.743E-01 1.563E-01 total cpu time spent up to now is 49360.0 secs total energy = -7298.90048666 Ry estimated scf accuracy < 1.38065931 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 54.08 Bohr mag/cell iteration # 93 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 1.4 negative rho (up, down): 1.741E-01 1.558E-01 total cpu time spent up to now is 49773.0 secs total energy = -7298.89127744 Ry estimated scf accuracy < 1.34718763 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 54.09 Bohr mag/cell iteration # 94 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 1.6 negative rho (up, down): 1.741E-01 1.559E-01 total cpu time spent up to now is 50195.5 secs total energy = -7298.89710275 Ry estimated scf accuracy < 1.24553837 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 54.13 Bohr mag/cell iteration # 95 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 1.0 negative rho (up, down): 1.744E-01 1.562E-01 total cpu time spent up to now is 50618.9 secs total energy = -7298.89123632 Ry estimated scf accuracy < 1.22196235 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 54.10 Bohr mag/cell iteration # 96 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 1.2 negative rho (up, down): 1.740E-01 1.557E-01 total cpu time spent up to now is 51044.3 secs total energy = -7298.84570296 Ry estimated scf accuracy < 1.07517330 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 54.12 Bohr mag/cell iteration # 97 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 2.5 negative rho (up, down): 1.739E-01 1.559E-01 total cpu time spent up to now is 51485.5 secs total energy = -7298.88877048 Ry estimated scf accuracy < 0.21862780 Ry total magnetization = 20.33 Bohr mag/cell absolute magnetization = 53.80 Bohr mag/cell iteration # 98 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 1.5 negative rho (up, down): 1.741E-01 1.553E-01 total cpu time spent up to now is 51914.4 secs total energy = -7298.68374801 Ry estimated scf accuracy < 1.26483872 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 54.20 Bohr mag/cell iteration # 99 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 4.2 negative rho (up, down): 1.739E-01 1.553E-01 total cpu time spent up to now is 52364.6 secs total energy = -7298.90124893 Ry estimated scf accuracy < 1.47097188 Ry total magnetization = 22.54 Bohr mag/cell absolute magnetization = 54.37 Bohr mag/cell iteration #100 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 1.4 negative rho (up, down): 1.743E-01 1.559E-01 total cpu time spent up to now is 52809.1 secs total energy = -7298.87599232 Ry estimated scf accuracy < 1.33314226 Ry total magnetization = 22.50 Bohr mag/cell absolute magnetization = 54.42 Bohr mag/cell End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing config to output data dir betaNiOHIrsup101smearing/betaNiOHIrsup101smearing.save/ init_run : 452.84s CPU 463.26s WALL ( 1 calls) electrons : 50709.04s CPU 52346.96s WALL ( 1 calls) Called by init_run: wfcinit : 338.78s CPU 346.43s WALL ( 1 calls) potinit : 36.49s CPU 36.97s WALL ( 1 calls) hinit0 : 59.16s CPU 59.52s WALL ( 1 calls) Called by electrons: c_bands : 38385.58s CPU 39365.61s WALL ( 100 calls) sum_band : 8499.82s CPU 8821.26s WALL ( 100 calls) v_of_rho : 326.59s CPU 355.33s WALL ( 101 calls) newd : 1083.89s CPU 1264.12s WALL ( 101 calls) PAW_pot : 84.81s CPU 86.58s WALL ( 101 calls) mix_rho : 2308.11s CPU 2430.68s WALL ( 100 calls) Called by c_bands: init_us_2 : 277.15s CPU 279.05s WALL ( 1616 calls) init_us_2:cp : 277.14s CPU 279.04s WALL ( 1616 calls) cegterg : 37431.02s CPU 38405.00s WALL ( 801 calls) Called by *egterg: cdiaghg : 195.15s CPU 197.06s WALL ( 3048 calls) h_psi : 27091.27s CPU 27882.84s WALL ( 3056 calls) s_psi : 2496.77s CPU 2511.47s WALL ( 3064 calls) g_psi : 49.25s CPU 49.59s WALL ( 2247 calls) Called by h_psi: h_psi:calbec : 2534.45s CPU 2549.50s WALL ( 3056 calls) vloc_psi : 14067.42s CPU 14726.23s WALL ( 3056 calls) add_vuspsi : 2490.15s CPU 2505.05s WALL ( 3056 calls) vhpsi : 7901.99s CPU 7949.67s WALL ( 3056 calls) General routines calbec : 4759.11s CPU 4787.73s WALL ( 7720 calls) fft : 253.19s CPU 280.14s WALL ( 2523 calls) ffts : 1124.71s CPU 1234.24s WALL ( 52940 calls) fftw : 13207.46s CPU 13958.78s WALL ( 1668998 calls) interpolate : 25.54s CPU 29.56s WALL ( 202 calls) davcio : 0.16s CPU 5.29s WALL ( 26 calls) Parallel routines Hubbard U routines new_ns : 424.60s CPU 427.65s WALL ( 100 calls) vhpsi : 7901.99s CPU 7949.67s WALL ( 3056 calls) PWSCF : 14h12m CPU 14h40m WALL This run was terminated on: 23:29:26 19Jul2023 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= IPL WARN> IPL_init_numa_nodes: can not define numa node num