[0] MPI startup(): shm data transfer mode Message from routine get_command_line: unexpected argument # 2 :-inp Program PWSCF v.5.1.1 starts on 14Mar2015 at 15:43:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card ION_DYNAMICS ='BFGS' ignored Warning: card / ignored Warning: card &CELL ignored Warning: card CELL_DYNAMICS ='BFGS' ignored Warning: card WMASS = 0.004, 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) = 3 file Ti.pw-mt_fhi.UPF: wavefunction(s) 4f renormalized file O.pw-mt_fhi.UPF: wavefunction(s) 4f renormalized file Cr.pw-mt_fhi.UPF: wavefunction(s) 4f renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 10277 10277 2689 328925 328925 44201 Generating pointlists ... new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 1 new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 2 new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 1.8897 a.u. unit-cell volume = 5242.1430 (a.u.)^3 number of atoms/cell = 72 number of atomic types = 3 number of electrons = 398.00 number of Kohn-Sham states= 239 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-04 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA-PW ( 1 4 0 0 0 0) celldm(1)= 1.889726 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 9.191000 0.000000 0.000000 ) a(2) = ( 0.000000 16.389000 0.000000 ) a(3) = ( 0.000000 0.000000 5.157000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.108802 0.000000 0.000000 ) b(2) = ( 0.000000 0.061017 0.000000 ) b(3) = ( 0.000000 0.000000 0.193911 ) PseudoPot. # 1 for Ti read from file: /export/home/vmengwa/scratch5/winnie/Ti.pw-mt_fhi.UPF MD5 check sum: 8b583f8e1c38b86698ed4e7016e90e96 Pseudo is Norm-conserving, Zval = 4.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 515 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 PseudoPot. # 2 for O read from file: /export/home/vmengwa/scratch5/winnie/O.pw-mt_fhi.UPF MD5 check sum: edd2733d15bf8677b931539e1436f107 Pseudo is Norm-conserving, Zval = 6.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 473 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 PseudoPot. # 3 for Cr read from file: /export/home/vmengwa/scratch5/winnie/Cr.pw-mt_fhi.UPF MD5 check sum: b1a0bac2106b3d77f5e9a19fd128d43b Pseudo is Norm-conserving, Zval = 6.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 517 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 atomic species valence mass pseudopotential Ti 4.00 47.86700 Ti( 1.00) O 6.00 15.99940 O( 1.00) Cr 6.00 51.99610 Cr( 1.00) Starting magnetic structure atomic species magnetization Ti 0.600 O 0.000 Cr 1.000 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Ti 2 5.0000 0.0000 0.0000 0.0000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Ti tau( 1) = ( 1.1698514 0.5940978 4.4784605 ) 2 O tau( 2) = ( 0.1203040 0.8098184 0.9334635 ) 3 O tau( 3) = ( 2.1360082 0.6412212 2.7685070 ) 4 O tau( 4) = ( 7.0469585 4.8512208 2.3960768 ) 5 O tau( 5) = ( 9.0748707 4.6689575 4.2288729 ) 6 Ti tau( 6) = ( 8.0188978 4.8730755 0.6831208 ) 7 O tau( 7) = ( 2.4821285 4.8548403 0.1697036 ) 8 O tau( 8) = ( 4.5208088 4.7286521 3.5287050 ) 9 Cr tau( 9) = ( 3.4383967 4.8980381 1.9010046 ) 10 O tau( 10) = ( 6.7225220 0.6207792 4.9751134 ) 11 O tau( 11) = ( 4.7171576 0.8069671 1.6476525 ) 12 Ti tau( 12) = ( 5.7787110 0.5967563 3.2577947 ) 13 O tau( 13) = ( 6.7359737 2.1011492 2.3991784 ) 14 O tau( 14) = ( 4.7284876 1.9441585 4.2199471 ) 15 Ti tau( 15) = ( 5.7921413 2.1411246 0.6835874 ) 16 O tau( 16) = ( 2.4865247 3.3936748 2.7708026 ) 17 O tau( 17) = ( 4.4738813 3.5461081 0.9372599 ) 18 Ti tau( 18) = ( 3.3991157 3.3276434 4.4996485 ) 19 O tau( 19) = ( 7.0692430 3.3671058 4.9912481 ) 20 O tau( 20) = ( 9.0771805 3.5649658 1.6606050 ) 21 Cr tau( 21) = ( 7.9933016 3.3584065 3.2507348 ) 22 O tau( 22) = ( 2.1328400 2.1092031 0.1862894 ) 23 O tau( 23) = ( 0.1281153 1.9297020 3.5138233 ) 24 Cr tau( 24) = ( 1.1907005 2.1518727 1.9169099 ) 25 Ti tau( 25) = ( 1.1828078 11.5165510 4.4680833 ) 26 O tau( 26) = ( 0.0975988 11.7376704 0.9146069 ) 27 O tau( 27) = ( 2.1247794 11.5548712 2.7650447 ) 28 O tau( 28) = ( 7.0332161 15.7296267 2.3954090 ) 29 O tau( 29) = ( 9.0458767 15.5625908 4.2290124 ) 30 Ti tau( 30) = ( 7.9998284 15.7854687 0.6851757 ) 31 O tau( 31) = ( 2.4553704 15.7572108 0.1861965 ) 32 O tau( 32) = ( 4.4572637 15.5785460 3.5134325 ) 33 Ti tau( 33) = ( 3.3985155 15.7923499 1.9013593 ) 34 O tau( 34) = ( 6.6777266 11.5048010 4.9380221 ) 35 O tau( 35) = ( 4.7097833 11.6667579 1.6419523 ) 36 Cr tau( 36) = ( 5.7565490 11.5064667 3.2449806 ) 37 O tau( 37) = ( 6.6815594 12.9672109 2.3997389 ) 38 O tau( 38) = ( 4.6953634 12.8384496 4.2284289 ) 39 Ti tau( 39) = ( 5.7645857 13.0419753 0.6547895 ) 40 O tau( 40) = ( 2.4401979 14.2923054 2.7629098 ) 41 O tau( 41) = ( 4.4530010 14.4387722 0.9411849 ) 42 Ti tau( 42) = ( 3.3936748 14.2465515 4.4724440 ) 43 O tau( 43) = ( 7.0441850 14.2557344 4.9800946 ) 44 O tau( 44) = ( 9.0434590 14.4487193 1.6546834 ) 45 Cr tau( 45) = ( 7.9750484 14.2212598 3.2501283 ) 46 O tau( 46) = ( 2.1127817 13.0251747 0.1755119 ) 47 O tau( 47) = ( 0.1007053 12.8215132 3.4999324 ) 48 Ti tau( 48) = ( 1.1819825 13.0336702 1.8973657 ) 49 Ti tau( 49) = ( 1.1945777 6.0764323 4.4642359 ) 50 O tau( 50) = ( 0.1342779 6.3053808 0.9213782 ) 51 O tau( 51) = ( 2.1629719 6.1338063 2.7587389 ) 52 O tau( 52) = ( 7.0490651 10.2638488 2.3918228 ) 53 O tau( 53) = ( 9.0820049 10.0913779 4.2432943 ) 54 Ti tau( 54) = ( 7.9967847 10.3117811 0.6895762 ) 55 O tau( 55) = ( 2.5143434 10.3339545 0.2077678 ) 56 O tau( 56) = ( 4.4843160 10.1688354 3.5024941 ) 57 Cr tau( 57) = ( 3.4340298 10.3315663 1.8977755 ) 58 O tau( 58) = ( 6.7150863 6.0771792 4.9423765 ) 59 O tau( 59) = ( 4.7334469 6.2640974 1.6226605 ) 60 Cr tau( 60) = ( 5.7838057 6.0475931 3.2590093 ) 61 O tau( 61) = ( 6.7255911 7.5056547 2.4323704 ) 62 O tau( 62) = ( 4.7381491 7.4072435 4.2044189 ) 63 Ti tau( 63) = ( 5.7791942 7.5784577 0.6823114 ) 64 O tau( 64) = ( 2.5092948 8.8811947 2.7415767 ) 65 O tau( 65) = ( 4.4927828 9.0018739 0.9189950 ) 66 Ti tau( 66) = ( 3.4321450 8.7981636 4.4824234 ) 67 O tau( 67) = ( 7.0750904 8.7931023 4.9940152 ) 68 O tau( 68) = ( 9.0726541 9.0161720 1.6618551 ) 69 Ti tau( 69) = ( 7.9929224 8.7879407 3.2680698 ) 70 O tau( 70) = ( 2.1501844 7.5979282 0.1699329 ) 71 O tau( 71) = ( 0.1456200 7.3996679 3.4970425 ) 72 Ti tau( 72) = ( 1.2176813 7.6269613 1.8988615 ) number of k points= 8 gaussian smearing, width (Ry)= 0.0000 cart. coord. in units 2pi/alat k( 1) = ( 0.0272005 0.0152541 0.0484778), wk = 0.2500000 k( 2) = ( -0.0272005 -0.0152541 0.0484778), wk = 0.2500000 k( 3) = ( -0.0272005 0.0152541 -0.0484778), wk = 0.2500000 k( 4) = ( 0.0272005 -0.0152541 -0.0484778), wk = 0.2500000 k( 5) = ( 0.0272005 0.0152541 0.0484778), wk = 0.2500000 k( 6) = ( -0.0272005 -0.0152541 0.0484778), wk = 0.2500000 k( 7) = ( -0.0272005 0.0152541 -0.0484778), wk = 0.2500000 k( 8) = ( 0.0272005 -0.0152541 -0.0484778), wk = 0.2500000 Dense grid: 328925 G-vectors FFT dimensions: ( 90, 160, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 150.05 Mb ( 41145, 239) Atomic Hubbard wavefuncts 53.36 Mb ( 41145, 85) NL pseudopotentials 527.37 Mb ( 41145, 840) Each V/rho on FFT grid 21.97 Mb ( 720000, 2) Each G-vector array 2.51 Mb ( 328925) G-vector shells 0.33 Mb ( 43560) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 600.20 Mb ( 41145, 956) Each subspace H/S matrix 13.95 Mb ( 956, 956) Each matrix 3.06 Mb ( 840, 239) Arrays for rho mixing 87.89 Mb ( 720000, 8) Initial potential from superposition of free atoms starting charge 397.94058, renormalised to 398.00000 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 5.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 2.000000 atom 6 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 2.000000 atom 12 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 2.000000 atom 15 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 2.000000 atom 18 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 2.000000 atom 25 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 2.000000 atom 30 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 2.000000 atom 33 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 2.000000 atom 39 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 2.000000 atom 42 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 2.000000 atom 48 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 2.000000 atom 49 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 2.000000 atom 54 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 2.000000 atom 63 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 2.000000 atom 66 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 2.000000 atom 69 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 2.000000 atom 72 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 2.000000 N of occupied +U levels = 34.000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 1152 randomized atomic wfcs total cpu time spent up to now is 1975.2 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 --- enter write_ns --- LDA+U parameters: U( 1) = 5.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 4.02730 2.24135 6.26865 spin 1 eigenvalues: 0.684 0.696 0.859 0.886 0.902 eigenvectors: 0.211 0.116 0.009 0.579 0.085 0.223 0.380 0.061 0.335 0.001 0.072 0.227 0.025 0.071 0.605 0.057 0.009 0.903 0.014 0.017 0.438 0.268 0.001 0.001 0.292 occupations: 0.823 -0.085 0.009 -0.025 0.030 -0.085 0.767 0.029 -0.028 0.002 0.009 0.029 0.837 0.001 0.089 -0.025 -0.028 0.001 0.848 0.023 0.030 0.002 0.089 0.023 0.751 spin 2 eigenvalues: 0.333 0.380 0.409 0.549 0.570 eigenvectors: 0.084 0.264 0.301 0.205 0.146 0.052 0.342 0.005 0.085 0.515 0.523 0.005 0.166 0.147 0.159 0.198 0.360 0.369 0.022 0.051 0.144 0.029 0.159 0.540 0.128 occupations: 0.447 0.076 0.017 0.024 -0.019 0.076 0.490 -0.044 0.035 0.008 0.017 -0.044 0.415 -0.030 -0.083 0.024 0.035 -0.030 0.395 -0.018 -0.019 0.008 -0.083 -0.018 0.494 atomic mag. moment = 1.785956 atom 6 Tr[ns(na)] (up, down, total) = 4.01368 2.15715 6.17083 spin 1 eigenvalues: 0.679 0.711 0.839 0.869 0.917 eigenvectors: 0.101 0.219 0.023 0.497 0.160 0.061 0.563 0.164 0.132 0.079 0.201 0.092 0.039 0.189 0.479 0.048 0.030 0.769 0.049 0.103 0.588 0.095 0.005 0.134 0.178 occupations: 0.822 -0.074 -0.017 -0.036 0.015 -0.074 0.767 0.022 -0.016 0.006 -0.017 0.022 0.838 0.006 0.095 -0.036 -0.016 0.006 0.837 0.028 0.015 0.006 0.095 0.028 0.750 spin 2 eigenvalues: 0.235 0.362 0.430 0.535 0.596 eigenvectors: 0.227 0.206 0.217 0.136 0.215 0.085 0.293 0.009 0.045 0.568 0.421 0.001 0.320 0.181 0.076 0.172 0.439 0.317 0.035 0.038 0.096 0.061 0.138 0.602 0.104 occupations: 0.422 0.110 0.054 0.040 0.016 0.110 0.492 -0.061 0.029 0.015 0.054 -0.061 0.379 -0.055 -0.089 0.040 0.029 -0.055 0.376 -0.041 0.016 0.015 -0.089 -0.041 0.487 atomic mag. moment = 1.856525 atom 12 Tr[ns(na)] (up, down, total) = 4.13870 2.09352 6.23222 spin 1 eigenvalues: 0.661 0.684 0.887 0.951 0.955 eigenvectors: 0.286 0.016 0.001 0.196 0.502 0.525 0.101 0.105 0.025 0.244 0.005 0.283 0.008 0.534 0.170 0.073 0.000 0.880 0.001 0.046 0.111 0.600 0.006 0.244 0.039 occupations: 0.866 0.124 -0.006 -0.044 0.025 0.124 0.766 0.029 0.036 -0.006 -0.006 0.029 0.874 0.001 -0.118 -0.044 0.036 0.001 0.874 0.023 0.025 -0.006 -0.118 0.023 0.759 spin 2 eigenvalues: 0.309 0.338 0.392 0.525 0.529 eigenvectors: 0.010 0.643 0.009 0.288 0.049 0.002 0.312 0.062 0.325 0.299 0.524 0.000 0.119 0.087 0.270 0.146 0.001 0.785 0.061 0.007 0.318 0.044 0.025 0.239 0.374 occupations: 0.402 -0.082 -0.011 0.025 -0.021 -0.082 0.459 -0.019 -0.023 -0.013 -0.011 -0.019 0.397 0.019 0.096 0.025 -0.023 0.019 0.389 -0.026 -0.021 -0.013 0.096 -0.026 0.446 atomic mag. moment = 2.045181 atom 15 Tr[ns(na)] (up, down, total) = 4.11478 2.22155 6.33633 spin 1 eigenvalues: 0.670 0.687 0.880 0.924 0.954 eigenvectors: 0.180 0.159 0.037 0.464 0.161 0.212 0.394 0.026 0.312 0.057 0.097 0.143 0.017 0.198 0.544 0.063 0.009 0.916 0.000 0.012 0.448 0.295 0.004 0.027 0.225 occupations: 0.844 0.113 0.010 -0.027 -0.027 0.113 0.778 -0.014 0.038 -0.005 0.010 -0.014 0.881 -0.003 -0.112 -0.027 0.038 -0.003 0.866 -0.029 -0.027 -0.005 -0.112 -0.029 0.747 spin 2 eigenvalues: 0.320 0.399 0.427 0.527 0.549 eigenvectors: 0.252 0.263 0.038 0.033 0.414 0.194 0.096 0.161 0.007 0.542 0.324 0.157 0.317 0.195 0.007 0.033 0.474 0.455 0.002 0.037 0.198 0.009 0.030 0.763 0.001 occupations: 0.446 -0.084 -0.023 0.016 0.036 -0.084 0.470 -0.012 -0.019 0.030 -0.023 -0.012 0.408 -0.019 0.067 0.016 -0.019 -0.019 0.415 0.013 0.036 0.030 0.067 0.013 0.482 atomic mag. moment = 1.893223 atom 18 Tr[ns(na)] (up, down, total) = 3.99264 2.11885 6.11149 spin 1 eigenvalues: 0.678 0.711 0.830 0.862 0.912 eigenvectors: 0.064 0.283 0.004 0.477 0.174 0.029 0.573 0.120 0.189 0.089 0.225 0.052 0.050 0.193 0.479 0.035 0.036 0.826 0.013 0.090 0.647 0.056 0.001 0.128 0.169 occupations: 0.816 0.074 -0.018 -0.032 -0.010 0.074 0.771 -0.019 0.013 0.005 -0.018 -0.019 0.835 0.007 -0.093 -0.032 0.013 0.007 0.828 -0.026 -0.010 0.005 -0.093 -0.026 0.743 spin 2 eigenvalues: 0.227 0.353 0.411 0.532 0.595 eigenvectors: 0.266 0.147 0.193 0.096 0.299 0.120 0.285 0.022 0.019 0.553 0.420 0.017 0.295 0.233 0.036 0.104 0.491 0.344 0.016 0.045 0.091 0.060 0.146 0.637 0.067 occupations: 0.420 -0.125 0.058 0.041 -0.019 -0.125 0.476 0.055 -0.033 0.011 0.058 0.055 0.368 -0.044 0.093 0.041 -0.033 -0.044 0.374 0.030 -0.019 0.011 0.093 0.030 0.480 atomic mag. moment = 1.873791 atom 25 Tr[ns(na)] (up, down, total) = 4.13489 2.20804 6.34293 spin 1 eigenvalues: 0.663 0.691 0.888 0.937 0.955 eigenvectors: 0.177 0.141 0.013 0.480 0.189 0.190 0.444 0.127 0.203 0.035 0.110 0.156 0.037 0.170 0.527 0.064 0.007 0.817 0.111 0.000 0.458 0.251 0.007 0.035 0.249 occupations: 0.857 -0.111 0.005 -0.042 0.035 -0.111 0.770 0.019 -0.029 -0.001 0.005 0.019 0.876 -0.007 0.118 -0.042 -0.029 -0.007 0.878 0.032 0.035 -0.001 0.118 0.032 0.754 spin 2 eigenvalues: 0.336 0.379 0.415 0.514 0.564 eigenvectors: 0.237 0.353 0.002 0.215 0.192 0.183 0.139 0.086 0.073 0.519 0.250 0.209 0.288 0.158 0.095 0.086 0.281 0.584 0.028 0.022 0.244 0.017 0.041 0.525 0.172 occupations: 0.434 0.084 -0.011 0.017 -0.022 0.084 0.480 -0.012 0.023 0.040 -0.011 -0.012 0.418 -0.020 -0.069 0.017 0.023 -0.020 0.404 -0.017 -0.022 0.040 -0.069 -0.017 0.473 atomic mag. moment = 1.926850 atom 30 Tr[ns(na)] (up, down, total) = 4.01179 2.15176 6.16355 spin 1 eigenvalues: 0.679 0.690 0.848 0.885 0.910 eigenvectors: 0.030 0.310 0.002 0.552 0.105 0.002 0.592 0.105 0.301 0.002 0.231 0.050 0.007 0.083 0.630 0.022 0.045 0.873 0.059 0.000 0.715 0.004 0.013 0.006 0.263 occupations: 0.821 -0.085 0.013 -0.030 0.028 -0.085 0.765 0.028 -0.022 -0.002 0.013 0.028 0.843 -0.003 0.097 -0.030 -0.022 -0.003 0.839 0.019 0.028 -0.002 0.097 0.019 0.743 spin 2 eigenvalues: 0.333 0.357 0.380 0.523 0.558 eigenvectors: 0.027 0.612 0.000 0.000 0.361 0.020 0.265 0.112 0.104 0.499 0.524 0.031 0.218 0.227 0.000 0.205 0.079 0.648 0.000 0.069 0.225 0.013 0.022 0.668 0.072 occupations: 0.429 0.085 -0.000 0.030 -0.035 0.085 0.477 -0.018 0.033 0.008 -0.000 -0.018 0.387 -0.017 -0.072 0.030 0.033 -0.017 0.381 -0.021 -0.035 0.008 -0.072 -0.021 0.477 atomic mag. moment = 1.860022 atom 33 Tr[ns(na)] (up, down, total) = 4.16223 2.03841 6.20065 spin 1 eigenvalues: 0.653 0.684 0.905 0.959 0.961 eigenvectors: 0.249 0.075 0.005 0.025 0.646 0.330 0.281 0.077 0.000 0.311 0.044 0.226 0.051 0.657 0.022 0.064 0.005 0.867 0.044 0.021 0.312 0.413 0.000 0.274 0.001 occupations: 0.863 0.130 -0.003 -0.041 0.037 0.130 0.777 0.029 0.041 -0.004 -0.003 0.029 0.880 -0.004 -0.120 -0.041 0.041 -0.004 0.892 0.031 0.037 -0.004 -0.120 0.031 0.750 spin 2 eigenvalues: 0.289 0.330 0.383 0.507 0.529 eigenvectors: 0.031 0.528 0.056 0.223 0.162 0.012 0.359 0.011 0.083 0.534 0.519 0.001 0.180 0.171 0.129 0.226 0.039 0.687 0.027 0.021 0.211 0.072 0.067 0.497 0.153 occupations: 0.403 -0.085 -0.016 0.018 -0.021 -0.085 0.451 -0.032 -0.023 -0.020 -0.016 -0.032 0.374 0.031 0.087 0.018 -0.023 0.031 0.366 -0.029 -0.021 -0.020 0.087 -0.029 0.443 atomic mag. moment = 2.123824 atom 39 Tr[ns(na)] (up, down, total) = 4.00509 2.14837 6.15346 spin 1 eigenvalues: 0.679 0.709 0.831 0.866 0.920 eigenvectors: 0.080 0.247 0.000 0.533 0.140 0.058 0.547 0.120 0.213 0.062 0.213 0.081 0.083 0.142 0.481 0.039 0.041 0.794 0.003 0.123 0.610 0.084 0.002 0.110 0.194 occupations: 0.820 0.075 -0.016 -0.034 -0.010 0.075 0.769 -0.018 0.017 0.007 -0.016 -0.018 0.836 0.014 -0.096 -0.034 0.017 0.014 0.831 -0.029 -0.010 0.007 -0.096 -0.029 0.749 spin 2 eigenvalues: 0.227 0.362 0.431 0.534 0.595 eigenvectors: 0.267 0.207 0.153 0.098 0.275 0.100 0.318 0.005 0.037 0.541 0.393 0.024 0.326 0.210 0.047 0.143 0.384 0.402 0.027 0.045 0.097 0.068 0.114 0.629 0.093 occupations: 0.417 -0.121 0.057 0.044 -0.025 -0.121 0.481 0.051 -0.028 0.011 0.057 0.051 0.378 -0.055 0.091 0.044 -0.028 -0.055 0.385 0.038 -0.025 0.011 0.091 0.038 0.487 atomic mag. moment = 1.856716 atom 42 Tr[ns(na)] (up, down, total) = 4.17422 2.08424 6.25846 spin 1 eigenvalues: 0.663 0.679 0.912 0.958 0.963 eigenvectors: 0.323 0.015 0.000 0.651 0.011 0.493 0.108 0.091 0.304 0.003 0.003 0.259 0.025 0.004 0.709 0.065 0.001 0.880 0.037 0.017 0.117 0.618 0.003 0.003 0.260 occupations: 0.858 0.129 0.009 -0.042 -0.031 0.129 0.778 -0.034 0.037 -0.000 0.009 -0.034 0.887 0.000 -0.119 -0.042 0.037 0.000 0.898 -0.029 -0.031 -0.000 -0.119 -0.029 0.752 spin 2 eigenvalues: 0.294 0.350 0.403 0.507 0.531 eigenvectors: 0.251 0.345 0.011 0.044 0.349 0.115 0.147 0.148 0.291 0.299 0.359 0.224 0.171 0.207 0.039 0.025 0.270 0.654 0.010 0.041 0.250 0.014 0.016 0.448 0.272 occupations: 0.407 -0.084 -0.013 0.025 0.049 -0.084 0.451 -0.001 -0.015 0.017 -0.013 -0.001 0.378 -0.023 0.080 0.025 -0.015 -0.023 0.392 0.018 0.049 0.017 0.080 0.018 0.456 atomic mag. moment = 2.089981 atom 48 Tr[ns(na)] (up, down, total) = 4.10216 2.11634 6.21850 spin 1 eigenvalues: 0.672 0.681 0.863 0.931 0.955 eigenvectors: 0.076 0.224 0.003 0.525 0.172 0.248 0.379 0.117 0.133 0.124 0.238 0.044 0.009 0.211 0.498 0.003 0.071 0.864 0.025 0.036 0.435 0.282 0.007 0.106 0.171 occupations: 0.859 -0.111 -0.003 -0.041 -0.011 -0.111 0.767 -0.034 -0.025 -0.002 -0.003 -0.034 0.870 -0.002 0.119 -0.041 -0.025 -0.002 0.855 -0.022 -0.011 -0.002 0.119 -0.022 0.751 spin 2 eigenvalues: 0.326 0.348 0.384 0.505 0.553 eigenvectors: 0.016 0.631 0.004 0.032 0.318 0.008 0.263 0.130 0.177 0.422 0.470 0.019 0.145 0.333 0.033 0.214 0.030 0.696 0.001 0.059 0.293 0.056 0.025 0.457 0.168 occupations: 0.418 0.086 -0.006 0.032 0.027 0.086 0.467 0.011 0.023 0.009 -0.006 0.011 0.402 0.013 -0.083 0.032 0.023 0.013 0.381 0.027 0.027 0.009 -0.083 0.027 0.449 atomic mag. moment = 1.985815 atom 49 Tr[ns(na)] (up, down, total) = 4.12574 2.22262 6.34836 spin 1 eigenvalues: 0.670 0.688 0.889 0.927 0.952 eigenvectors: 0.201 0.128 0.044 0.455 0.171 0.247 0.366 0.023 0.312 0.052 0.075 0.170 0.025 0.207 0.523 0.060 0.008 0.907 0.000 0.025 0.416 0.329 0.001 0.025 0.229 occupations: 0.847 -0.113 0.010 -0.027 0.031 -0.113 0.777 0.019 -0.039 -0.003 0.010 0.019 0.879 0.000 0.111 -0.027 -0.039 0.000 0.875 0.029 0.031 -0.003 0.111 0.029 0.747 spin 2 eigenvalues: 0.322 0.393 0.432 0.527 0.549 eigenvectors: 0.246 0.295 0.023 0.049 0.386 0.197 0.111 0.126 0.002 0.563 0.296 0.159 0.341 0.193 0.010 0.067 0.429 0.467 0.001 0.035 0.193 0.005 0.043 0.754 0.005 occupations: 0.443 0.085 -0.019 0.014 -0.036 0.085 0.472 0.010 0.020 0.031 -0.019 0.010 0.413 -0.026 -0.065 0.014 0.020 -0.026 0.412 -0.016 -0.036 0.031 -0.065 -0.016 0.483 atomic mag. moment = 1.903126 atom 54 Tr[ns(na)] (up, down, total) = 4.13520 2.12908 6.26429 spin 1 eigenvalues: 0.662 0.689 0.897 0.930 0.957 eigenvectors: 0.166 0.150 0.025 0.491 0.168 0.200 0.434 0.032 0.280 0.054 0.119 0.150 0.031 0.195 0.504 0.068 0.007 0.908 0.003 0.015 0.447 0.259 0.004 0.031 0.260 occupations: 0.853 -0.114 0.005 -0.030 0.032 -0.114 0.772 0.015 -0.040 -0.003 0.005 0.015 0.875 -0.009 0.120 -0.030 -0.040 -0.009 0.881 0.036 0.032 -0.003 0.120 0.036 0.755 spin 2 eigenvalues: 0.311 0.372 0.392 0.508 0.547 eigenvectors: 0.193 0.115 0.285 0.094 0.313 0.191 0.000 0.224 0.007 0.578 0.242 0.065 0.435 0.228 0.030 0.152 0.800 0.000 0.015 0.033 0.222 0.020 0.056 0.656 0.046 occupations: 0.433 0.085 -0.017 0.012 -0.028 0.085 0.467 0.002 0.036 0.034 -0.017 0.002 0.402 -0.009 -0.070 0.012 0.036 -0.009 0.370 -0.018 -0.028 0.034 -0.070 -0.018 0.457 atomic mag. moment = 2.006117 atom 63 Tr[ns(na)] (up, down, total) = 4.02708 2.28376 6.31084 spin 1 eigenvalues: 0.683 0.693 0.857 0.890 0.904 eigenvectors: 0.154 0.188 0.000 0.651 0.007 0.118 0.474 0.108 0.298 0.002 0.137 0.158 0.064 0.003 0.638 0.056 0.020 0.827 0.040 0.056 0.535 0.160 0.000 0.007 0.297 occupations: 0.822 0.087 0.005 -0.031 -0.026 0.087 0.769 -0.025 0.026 -0.002 0.005 -0.025 0.837 0.003 -0.094 -0.031 0.026 0.003 0.848 -0.026 -0.026 -0.002 -0.094 -0.026 0.752 spin 2 eigenvalues: 0.330 0.400 0.439 0.551 0.563 eigenvectors: 0.101 0.539 0.001 0.223 0.135 0.036 0.233 0.130 0.131 0.471 0.492 0.077 0.144 0.134 0.153 0.221 0.002 0.706 0.038 0.033 0.149 0.150 0.019 0.475 0.208 occupations: 0.449 -0.071 0.018 0.036 0.013 -0.071 0.499 0.028 -0.013 0.010 0.018 0.028 0.416 -0.036 0.084 0.036 -0.013 -0.036 0.423 0.024 0.013 0.010 0.084 0.024 0.496 atomic mag. moment = 1.743324 atom 66 Tr[ns(na)] (up, down, total) = 4.02714 2.25732 6.28446 spin 1 eigenvalues: 0.682 0.692 0.854 0.888 0.912 eigenvectors: 0.147 0.183 0.015 0.654 0.001 0.116 0.489 0.056 0.326 0.013 0.139 0.158 0.036 0.000 0.667 0.049 0.021 0.893 0.002 0.035 0.549 0.149 0.000 0.018 0.284 occupations: 0.821 0.086 0.004 -0.026 -0.026 0.086 0.767 -0.029 0.027 0.001 0.004 -0.029 0.843 0.004 -0.097 -0.026 0.027 0.004 0.844 -0.025 -0.026 0.001 -0.097 -0.025 0.753 spin 2 eigenvalues: 0.344 0.382 0.421 0.549 0.562 eigenvectors: 0.018 0.624 0.005 0.100 0.253 0.003 0.240 0.157 0.013 0.587 0.499 0.018 0.196 0.220 0.067 0.291 0.030 0.609 0.012 0.058 0.190 0.087 0.032 0.655 0.035 occupations: 0.444 -0.075 0.004 0.032 0.024 -0.075 0.496 0.022 -0.022 0.012 0.004 0.022 0.419 -0.031 0.081 0.032 -0.022 -0.031 0.407 0.021 0.024 0.012 0.081 0.021 0.491 atomic mag. moment = 1.769817 atom 69 Tr[ns(na)] (up, down, total) = 4.14397 2.08581 6.22979 spin 1 eigenvalues: 0.660 0.687 0.892 0.949 0.957 eigenvectors: 0.290 0.021 0.002 0.346 0.341 0.509 0.109 0.108 0.068 0.205 0.006 0.270 0.003 0.392 0.328 0.071 0.000 0.878 0.015 0.036 0.123 0.599 0.009 0.178 0.090 occupations: 0.862 -0.125 -0.005 -0.045 -0.024 -0.125 0.769 -0.029 -0.037 -0.008 -0.005 -0.029 0.879 0.002 0.115 -0.045 -0.037 0.002 0.878 -0.023 -0.024 -0.008 0.115 -0.023 0.756 spin 2 eigenvalues: 0.310 0.339 0.385 0.522 0.530 eigenvectors: 0.002 0.657 0.004 0.318 0.019 0.002 0.305 0.068 0.437 0.189 0.527 0.010 0.121 0.036 0.307 0.130 0.016 0.790 0.063 0.001 0.340 0.012 0.017 0.147 0.484 occupations: 0.401 0.080 -0.005 0.023 0.021 0.080 0.458 0.018 0.022 -0.014 -0.005 0.018 0.394 0.016 -0.097 0.023 0.022 0.016 0.383 0.026 0.021 -0.014 -0.097 0.026 0.449 atomic mag. moment = 2.058160 atom 72 Tr[ns(na)] (up, down, total) = 4.13108 2.08026 6.21134 spin 1 eigenvalues: 0.660 0.684 0.880 0.952 0.955 eigenvectors: 0.289 0.018 0.004 0.036 0.652 0.510 0.114 0.118 0.000 0.258 0.006 0.270 0.009 0.691 0.024 0.071 0.000 0.862 0.001 0.066 0.124 0.597 0.007 0.272 0.001 occupations: 0.864 -0.124 -0.007 -0.046 -0.027 -0.124 0.765 -0.029 -0.032 -0.005 -0.007 -0.029 0.877 0.000 0.116 -0.046 -0.032 0.000 0.869 -0.023 -0.027 -0.005 0.116 -0.023 0.755 spin 2 eigenvalues: 0.311 0.334 0.387 0.522 0.526 eigenvectors: 0.002 0.659 0.001 0.333 0.005 0.001 0.295 0.075 0.595 0.033 0.555 0.009 0.105 0.000 0.331 0.102 0.024 0.810 0.059 0.005 0.339 0.013 0.009 0.013 0.626 occupations: 0.398 0.082 -0.006 0.025 0.023 0.082 0.456 0.017 0.020 -0.013 -0.006 0.017 0.390 0.014 -0.096 0.025 0.020 0.014 0.386 0.025 0.023 -0.013 -0.096 0.025 0.449 atomic mag. moment = 2.050824 N of occupied +U levels = 106.106134 --- exit write_ns --- Magnetic moment per site: atom: 1 charge: 0.4102 magn: 0.1941 constr: 0.0000 atom: 2 charge: 1.9619 magn: -0.0366 constr: 0.0000 atom: 3 charge: 1.9576 magn: -0.0652 constr: 0.0000 atom: 4 charge: 1.6574 magn: 0.0623 constr: 0.0000 atom: 5 charge: 1.9904 magn: -0.0485 constr: 0.0000 atom: 6 charge: 0.4009 magn: 0.1953 constr: 0.0000 atom: 7 charge: 1.9233 magn: -0.0505 constr: 0.0000 atom: 8 charge: 1.5898 magn: 0.1258 constr: 0.0000 atom: 9 charge: 0.2940 magn: 0.2659 constr: 0.0000 atom: 10 charge: 2.1105 magn: -0.0101 constr: 0.0000 atom: 11 charge: 2.1303 magn: -0.0022 constr: 0.0000 atom: 12 charge: 0.4214 magn: 0.2306 constr: 0.0000 atom: 13 charge: 1.9232 magn: -0.0695 constr: 0.0000 atom: 14 charge: 2.1319 magn: -0.0076 constr: 0.0000 atom: 15 charge: 0.4275 magn: 0.2150 constr: 0.0000 atom: 16 charge: 1.6049 magn: 0.0903 constr: 0.0000 atom: 17 charge: 1.9854 magn: -0.0409 constr: 0.0000 atom: 18 charge: 0.3956 magn: 0.1950 constr: 0.0000 atom: 19 charge: 1.9293 magn: -0.0410 constr: 0.0000 atom: 20 charge: 1.6655 magn: 0.0955 constr: 0.0000 atom: 21 charge: 0.2954 magn: 0.2678 constr: 0.0000 atom: 22 charge: 1.9638 magn: -0.0166 constr: 0.0000 atom: 23 charge: 1.6327 magn: 0.0941 constr: 0.0000 atom: 24 charge: 0.2933 magn: 0.2656 constr: 0.0000 atom: 25 charge: 0.4285 magn: 0.2196 constr: 0.0000 atom: 26 charge: 2.1328 magn: 0.0003 constr: 0.0000 atom: 27 charge: 1.9676 magn: -0.0507 constr: 0.0000 atom: 28 charge: 1.9511 magn: -0.0738 constr: 0.0000 atom: 29 charge: 1.9742 magn: -0.0654 constr: 0.0000 atom: 30 charge: 0.4019 magn: 0.2029 constr: 0.0000 atom: 31 charge: 2.1161 magn: -0.0043 constr: 0.0000 atom: 32 charge: 2.1282 magn: -0.0007 constr: 0.0000 atom: 33 charge: 0.4228 magn: 0.2410 constr: 0.0000 atom: 34 charge: 1.8913 magn: -0.0263 constr: 0.0000 atom: 35 charge: 1.6889 magn: 0.1010 constr: 0.0000 atom: 36 charge: 0.3101 magn: 0.2758 constr: 0.0000 atom: 37 charge: 1.6598 magn: 0.0590 constr: 0.0000 atom: 38 charge: 1.9983 magn: -0.0494 constr: 0.0000 atom: 39 charge: 0.3996 magn: 0.1956 constr: 0.0000 atom: 40 charge: 2.1050 magn: -0.0063 constr: 0.0000 atom: 41 charge: 2.1228 magn: -0.0058 constr: 0.0000 atom: 42 charge: 0.4308 magn: 0.2394 constr: 0.0000 atom: 43 charge: 1.9563 magn: -0.0063 constr: 0.0000 atom: 44 charge: 2.0098 magn: -0.0256 constr: 0.0000 atom: 45 charge: 0.2984 magn: 0.2659 constr: 0.0000 atom: 46 charge: 2.1199 magn: -0.0035 constr: 0.0000 atom: 47 charge: 1.9900 magn: -0.0540 constr: 0.0000 atom: 48 charge: 0.4168 magn: 0.2223 constr: 0.0000 atom: 49 charge: 0.4296 magn: 0.2168 constr: 0.0000 atom: 50 charge: 2.1204 magn: -0.0067 constr: 0.0000 atom: 51 charge: 1.9375 magn: -0.0642 constr: 0.0000 atom: 52 charge: 1.9395 magn: -0.0592 constr: 0.0000 atom: 53 charge: 2.1347 magn: 0.0004 constr: 0.0000 atom: 54 charge: 0.4248 magn: 0.2268 constr: 0.0000 atom: 55 charge: 1.9706 magn: -0.0295 constr: 0.0000 atom: 56 charge: 1.7240 magn: 0.0567 constr: 0.0000 atom: 57 charge: 0.3115 magn: 0.2742 constr: 0.0000 atom: 58 charge: 1.9671 magn: -0.0190 constr: 0.0000 atom: 59 charge: 1.7432 magn: 0.0308 constr: 0.0000 atom: 60 charge: 0.3150 magn: 0.2775 constr: 0.0000 atom: 61 charge: 1.9319 magn: -0.0691 constr: 0.0000 atom: 62 charge: 1.9776 magn: -0.0559 constr: 0.0000 atom: 63 charge: 0.4149 magn: 0.1920 constr: 0.0000 atom: 64 charge: 1.9654 magn: -0.0747 constr: 0.0000 atom: 65 charge: 1.9950 magn: -0.0537 constr: 0.0000 atom: 66 charge: 0.4126 magn: 0.1947 constr: 0.0000 atom: 67 charge: 2.1117 magn: -0.0097 constr: 0.0000 atom: 68 charge: 2.1340 magn: -0.0069 constr: 0.0000 atom: 69 charge: 0.4242 magn: 0.2330 constr: 0.0000 atom: 70 charge: 2.1168 magn: -0.0145 constr: 0.0000 atom: 71 charge: 2.1375 magn: -0.0023 constr: 0.0000 atom: 72 charge: 0.4206 magn: 0.2308 constr: 0.0000 total cpu time spent up to now is 2902.1 secs total energy = -1647.24385137 Ry Harris-Foulkes estimate = -1804.65156235 Ry estimated scf accuracy < 217.82769798 Ry total magnetization = 45.00 Bohr mag/cell absolute magnetization = 55.37 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 Magnetic moment per site: atom: 1 charge: 0.3811 magn: 0.1803 constr: 0.0000 atom: 2 charge: 1.9758 magn: -0.0380 constr: 0.0000 atom: 3 charge: 1.8631 magn: -0.0602 constr: 0.0000 atom: 4 charge: 1.8316 magn: 0.0591 constr: 0.0000 atom: 5 charge: 2.0656 magn: -0.0459 constr: 0.0000 atom: 6 charge: 0.4251 magn: 0.1943 constr: 0.0000 atom: 7 charge: 2.0148 magn: -0.0474 constr: 0.0000 atom: 8 charge: 1.7876 magn: 0.1197 constr: 0.0000 atom: 9 charge: 0.4961 magn: 0.2523 constr: 0.0000 atom: 10 charge: 1.9591 magn: -0.0093 constr: 0.0000 atom: 11 charge: 1.9769 magn: -0.0020 constr: 0.0000 atom: 12 charge: 0.3911 magn: 0.2140 constr: 0.0000 atom: 13 charge: 1.9792 magn: -0.0659 constr: 0.0000 atom: 14 charge: 2.0133 magn: -0.0066 constr: 0.0000 atom: 15 charge: 0.3972 magn: 0.1997 constr: 0.0000 atom: 16 charge: 1.7890 magn: 0.0849 constr: 0.0000 atom: 17 charge: 2.0623 magn: -0.0380 constr: 0.0000 atom: 18 charge: 0.4208 magn: 0.1926 constr: 0.0000 atom: 19 charge: 2.0189 magn: -0.0379 constr: 0.0000 atom: 20 charge: 1.8429 magn: 0.0897 constr: 0.0000 atom: 21 charge: 0.4951 magn: 0.2539 constr: 0.0000 atom: 22 charge: 2.0210 magn: -0.0162 constr: 0.0000 atom: 23 charge: 1.7886 magn: 0.0884 constr: 0.0000 atom: 24 charge: 0.4839 magn: 0.2521 constr: 0.0000 atom: 25 charge: 0.3976 magn: 0.2037 constr: 0.0000 atom: 26 charge: 1.9792 magn: 0.0003 constr: 0.0000 atom: 27 charge: 1.8263 magn: -0.0471 constr: 0.0000 atom: 28 charge: 1.8485 magn: -0.0645 constr: 0.0000 atom: 29 charge: 1.8692 magn: -0.0560 constr: 0.0000 atom: 30 charge: 0.3731 magn: 0.1883 constr: 0.0000 atom: 31 charge: 1.9637 magn: -0.0040 constr: 0.0000 atom: 32 charge: 1.9749 magn: -0.0006 constr: 0.0000 atom: 33 charge: 0.3924 magn: 0.2236 constr: 0.0000 atom: 34 charge: 1.8007 magn: -0.0249 constr: 0.0000 atom: 35 charge: 1.7919 magn: 0.0940 constr: 0.0000 atom: 36 charge: 0.4452 magn: 0.2746 constr: 0.0000 atom: 37 charge: 1.7606 magn: 0.0561 constr: 0.0000 atom: 38 charge: 1.8877 magn: -0.0430 constr: 0.0000 atom: 39 charge: 0.3710 magn: 0.1816 constr: 0.0000 atom: 40 charge: 1.9534 magn: -0.0058 constr: 0.0000 atom: 41 charge: 1.9699 magn: -0.0054 constr: 0.0000 atom: 42 charge: 0.3998 magn: 0.2222 constr: 0.0000 atom: 43 charge: 1.8495 magn: 0.0019 constr: 0.0000 atom: 44 charge: 1.8667 magn: -0.0233 constr: 0.0000 atom: 45 charge: 0.3699 magn: 0.2935 constr: 0.0000 atom: 46 charge: 1.9672 magn: -0.0032 constr: 0.0000 atom: 47 charge: 1.8471 magn: -0.0499 constr: 0.0000 atom: 48 charge: 0.3868 magn: 0.2063 constr: 0.0000 atom: 49 charge: 0.3992 magn: 0.2014 constr: 0.0000 atom: 50 charge: 2.0046 magn: -0.0056 constr: 0.0000 atom: 51 charge: 1.9962 magn: -0.0612 constr: 0.0000 atom: 52 charge: 1.8392 magn: -0.0531 constr: 0.0000 atom: 53 charge: 1.9810 magn: 0.0004 constr: 0.0000 atom: 54 charge: 0.3942 magn: 0.2104 constr: 0.0000 atom: 55 charge: 1.8508 magn: -0.0231 constr: 0.0000 atom: 56 charge: 1.8247 magn: 0.0529 constr: 0.0000 atom: 57 charge: 0.4284 magn: 0.2623 constr: 0.0000 atom: 58 charge: 2.0339 magn: -0.0183 constr: 0.0000 atom: 59 charge: 1.8860 magn: 0.0293 constr: 0.0000 atom: 60 charge: 0.5068 magn: 0.2633 constr: 0.0000 atom: 61 charge: 1.9507 magn: -0.0660 constr: 0.0000 atom: 62 charge: 2.0239 magn: -0.0532 constr: 0.0000 atom: 63 charge: 0.3868 magn: 0.1789 constr: 0.0000 atom: 64 charge: 1.8663 magn: -0.0697 constr: 0.0000 atom: 65 charge: 1.9550 magn: -0.0458 constr: 0.0000 atom: 66 charge: 0.3831 magn: 0.1808 constr: 0.0000 atom: 67 charge: 1.9596 magn: -0.0090 constr: 0.0000 atom: 68 charge: 1.9804 magn: -0.0064 constr: 0.0000 atom: 69 charge: 0.3936 magn: 0.2163 constr: 0.0000 atom: 70 charge: 1.9736 magn: -0.0118 constr: 0.0000 atom: 71 charge: 1.9836 magn: -0.0022 constr: 0.0000 atom: 72 charge: 0.3904 magn: 0.2142 constr: 0.0000 total cpu time spent up to now is 5382.3 secs total energy = -1289.94490840 Ry Harris-Foulkes estimate = -2430.90448888 Ry estimated scf accuracy < 8439.22085098 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 15.03 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.5 Magnetic moment per site: atom: 1 charge: 0.3433 magn: 0.1622 constr: 0.0000 atom: 2 charge: 1.9599 magn: -0.0478 constr: 0.0000 atom: 3 charge: 1.8379 magn: -0.0697 constr: 0.0000 atom: 4 charge: 1.8383 magn: 0.0531 constr: 0.0000 atom: 5 charge: 1.9669 magn: -0.0416 constr: 0.0000 atom: 6 charge: 0.4091 magn: 0.1811 constr: 0.0000 atom: 7 charge: 1.9272 magn: -0.0428 constr: 0.0000 atom: 8 charge: 1.8087 magn: 0.1085 constr: 0.0000 atom: 9 charge: 0.5610 magn: 0.2293 constr: 0.0000 atom: 10 charge: 1.8005 magn: -0.0077 constr: 0.0000 atom: 11 charge: 1.8144 magn: -0.0020 constr: 0.0000 atom: 12 charge: 0.3513 magn: 0.1922 constr: 0.0000 atom: 13 charge: 1.9156 magn: -0.0607 constr: 0.0000 atom: 14 charge: 1.8251 magn: -0.0057 constr: 0.0000 atom: 15 charge: 0.3568 magn: 0.1793 constr: 0.0000 atom: 16 charge: 1.8047 magn: 0.0768 constr: 0.0000 atom: 17 charge: 1.9646 magn: -0.0341 constr: 0.0000 atom: 18 charge: 0.4055 magn: 0.1789 constr: 0.0000 atom: 19 charge: 1.9302 magn: -0.0339 constr: 0.0000 atom: 20 charge: 1.8488 magn: 0.0813 constr: 0.0000 atom: 21 charge: 0.5599 magn: 0.2309 constr: 0.0000 atom: 22 charge: 1.9486 magn: -0.0172 constr: 0.0000 atom: 23 charge: 1.9248 magn: 0.0796 constr: 0.0000 atom: 24 charge: 0.5876 magn: 0.2600 constr: 0.0000 atom: 25 charge: 0.3797 magn: 0.1978 constr: 0.0000 atom: 26 charge: 1.9586 magn: 0.0009 constr: 0.0000 atom: 27 charge: 1.8571 magn: -0.0414 constr: 0.0000 atom: 28 charge: 1.8748 magn: -0.0568 constr: 0.0000 atom: 29 charge: 1.8953 magn: -0.0487 constr: 0.0000 atom: 30 charge: 0.3492 magn: 0.1775 constr: 0.0000 atom: 31 charge: 1.8399 magn: 0.0171 constr: 0.0000 atom: 32 charge: 1.8737 magn: 0.0109 constr: 0.0000 atom: 33 charge: 0.3531 magn: 0.2011 constr: 0.0000 atom: 34 charge: 1.8806 magn: -0.0225 constr: 0.0000 atom: 35 charge: 1.9838 magn: 0.0850 constr: 0.0000 atom: 36 charge: 0.6742 magn: 0.2595 constr: 0.0000 atom: 37 charge: 1.9570 magn: 0.0515 constr: 0.0000 atom: 38 charge: 1.9358 magn: -0.0375 constr: 0.0000 atom: 39 charge: 0.4091 magn: 0.1665 constr: 0.0000 atom: 40 charge: 1.9206 magn: -0.0054 constr: 0.0000 atom: 41 charge: 1.9377 magn: -0.0050 constr: 0.0000 atom: 42 charge: 0.3643 magn: 0.2029 constr: 0.0000 atom: 43 charge: 1.9026 magn: 0.0060 constr: 0.0000 atom: 44 charge: 1.8912 magn: -0.0195 constr: 0.0000 atom: 45 charge: 0.5708 magn: 0.2926 constr: 0.0000 atom: 46 charge: 1.9422 magn: -0.0017 constr: 0.0000 atom: 47 charge: 1.8820 magn: -0.0433 constr: 0.0000 atom: 48 charge: 0.3843 magn: 0.2072 constr: 0.0000 atom: 49 charge: 0.3586 magn: 0.1809 constr: 0.0000 atom: 50 charge: 1.8182 magn: -0.0047 constr: 0.0000 atom: 51 charge: 1.8942 magn: -0.0558 constr: 0.0000 atom: 52 charge: 1.8807 magn: -0.0474 constr: 0.0000 atom: 53 charge: 1.9328 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.3660 magn: 0.1967 constr: 0.0000 atom: 55 charge: 1.8801 magn: -0.0187 constr: 0.0000 atom: 56 charge: 1.9930 magn: 0.0481 constr: 0.0000 atom: 57 charge: 0.6363 magn: 0.2440 constr: 0.0000 atom: 58 charge: 1.9334 magn: -0.0168 constr: 0.0000 atom: 59 charge: 1.8740 magn: 0.0264 constr: 0.0000 atom: 60 charge: 0.5670 magn: 0.2395 constr: 0.0000 atom: 61 charge: 1.8734 magn: -0.0606 constr: 0.0000 atom: 62 charge: 1.9534 magn: -0.0487 constr: 0.0000 atom: 63 charge: 0.3484 magn: 0.1609 constr: 0.0000 atom: 64 charge: 1.8803 magn: -0.0641 constr: 0.0000 atom: 65 charge: 1.9904 magn: -0.0404 constr: 0.0000 atom: 66 charge: 0.3475 magn: 0.1641 constr: 0.0000 atom: 67 charge: 1.8726 magn: -0.0117 constr: 0.0000 atom: 68 charge: 1.8224 magn: -0.0035 constr: 0.0000 atom: 69 charge: 0.3539 magn: 0.1943 constr: 0.0000 atom: 70 charge: 1.8145 magn: -0.0103 constr: 0.0000 atom: 71 charge: 1.7806 magn: -0.0019 constr: 0.0000 atom: 72 charge: 0.3505 magn: 0.1923 constr: 0.0000 total cpu time spent up to now is 8299.6 secs total energy = -1458.43606633 Ry Harris-Foulkes estimate = -2157.39697883 Ry estimated scf accuracy < 8550.03031023 Ry total magnetization = 15.50 Bohr mag/cell absolute magnetization = 19.06 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.5 Magnetic moment per site: atom: 1 charge: 0.2910 magn: 0.1363 constr: 0.0000 atom: 2 charge: 2.0468 magn: -0.0510 constr: 0.0000 atom: 3 charge: 2.0335 magn: -0.0689 constr: 0.0000 atom: 4 charge: 1.9357 magn: 0.0480 constr: 0.0000 atom: 5 charge: 1.9492 magn: -0.0441 constr: 0.0000 atom: 6 charge: 0.3299 magn: 0.1476 constr: 0.0000 atom: 7 charge: 1.9210 magn: -0.0480 constr: 0.0000 atom: 8 charge: 1.9149 magn: 0.0931 constr: 0.0000 atom: 9 charge: 0.6296 magn: 0.2451 constr: 0.0000 atom: 10 charge: 1.9887 magn: -0.0114 constr: 0.0000 atom: 11 charge: 1.9968 magn: -0.0069 constr: 0.0000 atom: 12 charge: 0.2988 magn: 0.1626 constr: 0.0000 atom: 13 charge: 1.9896 magn: -0.0574 constr: 0.0000 atom: 14 charge: 1.9727 magn: -0.0116 constr: 0.0000 atom: 15 charge: 0.3042 magn: 0.1521 constr: 0.0000 atom: 16 charge: 1.9229 magn: 0.0644 constr: 0.0000 atom: 17 charge: 1.9309 magn: -0.0311 constr: 0.0000 atom: 18 charge: 0.3268 magn: 0.1460 constr: 0.0000 atom: 19 charge: 1.9519 magn: -0.0324 constr: 0.0000 atom: 20 charge: 1.9373 magn: 0.0717 constr: 0.0000 atom: 21 charge: 0.6643 magn: 0.2313 constr: 0.0000 atom: 22 charge: 1.9997 magn: -0.0236 constr: 0.0000 atom: 23 charge: 2.0386 magn: 0.0671 constr: 0.0000 atom: 24 charge: 0.7488 magn: 0.2289 constr: 0.0000 atom: 25 charge: 0.3226 magn: 0.1684 constr: 0.0000 atom: 26 charge: 1.7841 magn: 0.0015 constr: 0.0000 atom: 27 charge: 2.0404 magn: -0.0369 constr: 0.0000 atom: 28 charge: 2.0638 magn: -0.0555 constr: 0.0000 atom: 29 charge: 2.0782 magn: -0.0481 constr: 0.0000 atom: 30 charge: 0.2992 magn: 0.1513 constr: 0.0000 atom: 31 charge: 2.0136 magn: 0.0142 constr: 0.0000 atom: 32 charge: 2.0322 magn: 0.0040 constr: 0.0000 atom: 33 charge: 0.3015 magn: 0.1705 constr: 0.0000 atom: 34 charge: 1.7284 magn: -0.0171 constr: 0.0000 atom: 35 charge: 1.7922 magn: 0.0871 constr: 0.0000 atom: 36 charge: 0.5849 magn: 0.2140 constr: 0.0000 atom: 37 charge: 1.7941 magn: 0.0572 constr: 0.0000 atom: 38 charge: 1.7691 magn: -0.0322 constr: 0.0000 atom: 39 charge: 0.3604 magn: 0.1389 constr: 0.0000 atom: 40 charge: 2.0577 magn: -0.0171 constr: 0.0000 atom: 41 charge: 2.0486 magn: -0.0221 constr: 0.0000 atom: 42 charge: 0.3057 magn: 0.1697 constr: 0.0000 atom: 43 charge: 2.0596 magn: -0.0043 constr: 0.0000 atom: 44 charge: 2.0840 magn: -0.0221 constr: 0.0000 atom: 45 charge: 0.7958 magn: 0.2466 constr: 0.0000 atom: 46 charge: 1.7699 magn: -0.0005 constr: 0.0000 atom: 47 charge: 2.0701 magn: -0.0441 constr: 0.0000 atom: 48 charge: 0.3303 magn: 0.1782 constr: 0.0000 atom: 49 charge: 0.3048 magn: 0.1529 constr: 0.0000 atom: 50 charge: 1.9676 magn: -0.0072 constr: 0.0000 atom: 51 charge: 1.9723 magn: -0.0485 constr: 0.0000 atom: 52 charge: 2.0433 magn: -0.0520 constr: 0.0000 atom: 53 charge: 2.0635 magn: -0.0105 constr: 0.0000 atom: 54 charge: 0.3087 magn: 0.1656 constr: 0.0000 atom: 55 charge: 2.0549 magn: -0.0191 constr: 0.0000 atom: 56 charge: 2.0502 magn: 0.0420 constr: 0.0000 atom: 57 charge: 0.6762 magn: 0.2965 constr: 0.0000 atom: 58 charge: 1.9878 magn: -0.0207 constr: 0.0000 atom: 59 charge: 1.9715 magn: 0.0216 constr: 0.0000 atom: 60 charge: 0.7235 magn: 0.2033 constr: 0.0000 atom: 61 charge: 1.9940 magn: -0.0570 constr: 0.0000 atom: 62 charge: 2.0180 magn: -0.0485 constr: 0.0000 atom: 63 charge: 0.2942 magn: 0.1349 constr: 0.0000 atom: 64 charge: 2.0573 magn: -0.0535 constr: 0.0000 atom: 65 charge: 2.0662 magn: -0.0407 constr: 0.0000 atom: 66 charge: 0.2953 magn: 0.1383 constr: 0.0000 atom: 67 charge: 2.0326 magn: -0.0187 constr: 0.0000 atom: 68 charge: 2.0026 magn: -0.0048 constr: 0.0000 atom: 69 charge: 0.3006 magn: 0.1638 constr: 0.0000 atom: 70 charge: 1.9943 magn: -0.0110 constr: 0.0000 atom: 71 charge: 1.9718 magn: -0.0033 constr: 0.0000 atom: 72 charge: 0.3340 magn: 0.1985 constr: 0.0000 total cpu time spent up to now is 11076.2 secs total energy = -1750.53877040 Ry Harris-Foulkes estimate = -1837.44873562 Ry estimated scf accuracy < 580.44846578 Ry total magnetization = 10.50 Bohr mag/cell absolute magnetization = 16.39 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Magnetic moment per site: atom: 1 charge: 0.2669 magn: 0.1245 constr: 0.0000 atom: 2 charge: 1.9640 magn: -0.0324 constr: 0.0000 atom: 3 charge: 2.0803 magn: -0.0695 constr: 0.0000 atom: 4 charge: 1.9848 magn: 0.0437 constr: 0.0000 atom: 5 charge: 1.9882 magn: -0.0437 constr: 0.0000 atom: 6 charge: 0.2966 magn: 0.1333 constr: 0.0000 atom: 7 charge: 1.9725 magn: -0.0471 constr: 0.0000 atom: 8 charge: 1.9739 magn: 0.0852 constr: 0.0000 atom: 9 charge: 0.7096 magn: 0.2307 constr: 0.0000 atom: 10 charge: 2.0555 magn: -0.0158 constr: 0.0000 atom: 11 charge: 2.0665 magn: -0.0109 constr: 0.0000 atom: 12 charge: 0.2759 magn: 0.1495 constr: 0.0000 atom: 13 charge: 2.0247 magn: -0.0575 constr: 0.0000 atom: 14 charge: 2.0430 magn: -0.0151 constr: 0.0000 atom: 15 charge: 0.2808 magn: 0.1396 constr: 0.0000 atom: 16 charge: 1.9823 magn: 0.0568 constr: 0.0000 atom: 17 charge: 1.9787 magn: -0.0318 constr: 0.0000 atom: 18 charge: 0.2937 magn: 0.1319 constr: 0.0000 atom: 19 charge: 1.9924 magn: -0.0329 constr: 0.0000 atom: 20 charge: 1.9812 magn: 0.0645 constr: 0.0000 atom: 21 charge: 0.6557 magn: 0.2498 constr: 0.0000 atom: 22 charge: 2.0286 magn: -0.0262 constr: 0.0000 atom: 23 charge: 2.0469 magn: 0.0581 constr: 0.0000 atom: 24 charge: 0.6967 magn: 0.2094 constr: 0.0000 atom: 25 charge: 0.2975 magn: 0.1550 constr: 0.0000 atom: 26 charge: 1.8706 magn: 0.0003 constr: 0.0000 atom: 27 charge: 2.0902 magn: -0.0360 constr: 0.0000 atom: 28 charge: 1.9962 magn: -0.0338 constr: 0.0000 atom: 29 charge: 1.9860 magn: -0.0431 constr: 0.0000 atom: 30 charge: 0.2727 magn: 0.1379 constr: 0.0000 atom: 31 charge: 2.0717 magn: 0.0080 constr: 0.0000 atom: 32 charge: 2.0823 magn: -0.0026 constr: 0.0000 atom: 33 charge: 0.2787 magn: 0.1564 constr: 0.0000 atom: 34 charge: 1.8270 magn: -0.0153 constr: 0.0000 atom: 35 charge: 1.8654 magn: 0.0820 constr: 0.0000 atom: 36 charge: 0.6626 magn: 0.1942 constr: 0.0000 atom: 37 charge: 1.8571 magn: 0.0526 constr: 0.0000 atom: 38 charge: 1.8592 magn: -0.0314 constr: 0.0000 atom: 39 charge: 0.3295 magn: 0.1260 constr: 0.0000 atom: 40 charge: 2.0881 magn: -0.0240 constr: 0.0000 atom: 41 charge: 2.0848 magn: -0.0284 constr: 0.0000 atom: 42 charge: 0.2829 magn: 0.1560 constr: 0.0000 atom: 43 charge: 1.9652 magn: -0.0048 constr: 0.0000 atom: 44 charge: 1.9958 magn: -0.0193 constr: 0.0000 atom: 45 charge: 0.7492 magn: 0.2203 constr: 0.0000 atom: 46 charge: 1.8584 magn: -0.0023 constr: 0.0000 atom: 47 charge: 2.0586 magn: -0.0245 constr: 0.0000 atom: 48 charge: 0.3028 magn: 0.1630 constr: 0.0000 atom: 49 charge: 0.2969 magn: 0.1558 constr: 0.0000 atom: 50 charge: 2.0396 magn: -0.0082 constr: 0.0000 atom: 51 charge: 2.0262 magn: -0.0454 constr: 0.0000 atom: 52 charge: 2.0945 magn: -0.0506 constr: 0.0000 atom: 53 charge: 2.1037 magn: -0.0130 constr: 0.0000 atom: 54 charge: 0.2966 magn: 0.1640 constr: 0.0000 atom: 55 charge: 2.1022 magn: -0.0198 constr: 0.0000 atom: 56 charge: 2.0778 magn: 0.0383 constr: 0.0000 atom: 57 charge: 0.7249 magn: 0.3039 constr: 0.0000 atom: 58 charge: 2.0254 magn: -0.0213 constr: 0.0000 atom: 59 charge: 2.0208 magn: 0.0182 constr: 0.0000 atom: 60 charge: 0.7119 magn: 0.2209 constr: 0.0000 atom: 61 charge: 2.0432 magn: -0.0540 constr: 0.0000 atom: 62 charge: 2.0483 magn: -0.0485 constr: 0.0000 atom: 63 charge: 0.2735 magn: 0.1254 constr: 0.0000 atom: 64 charge: 2.1013 magn: -0.0505 constr: 0.0000 atom: 65 charge: 2.0894 magn: -0.0417 constr: 0.0000 atom: 66 charge: 0.2740 magn: 0.1281 constr: 0.0000 atom: 67 charge: 2.0864 magn: -0.0201 constr: 0.0000 atom: 68 charge: 2.0734 magn: -0.0059 constr: 0.0000 atom: 69 charge: 0.3006 magn: 0.1731 constr: 0.0000 atom: 70 charge: 2.0653 magn: -0.0113 constr: 0.0000 atom: 71 charge: 2.0558 magn: -0.0026 constr: 0.0000 atom: 72 charge: 0.3256 magn: 0.2002 constr: 0.0000 total cpu time spent up to now is 12471.5 secs total energy = -1759.76420698 Ry Harris-Foulkes estimate = -1823.02858417 Ry estimated scf accuracy < 477.27400986 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 25.08 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 Magnetic moment per site: atom: 1 charge: 0.2859 magn: 0.1256 constr: 0.0000 atom: 2 charge: 1.9501 magn: -0.0196 constr: 0.0000 atom: 3 charge: 2.1185 magn: -0.0665 constr: 0.0000 atom: 4 charge: 2.0289 magn: 0.0384 constr: 0.0000 atom: 5 charge: 2.0317 magn: -0.0434 constr: 0.0000 atom: 6 charge: 0.2679 magn: 0.1206 constr: 0.0000 atom: 7 charge: 2.0193 magn: -0.0472 constr: 0.0000 atom: 8 charge: 2.0206 magn: 0.0758 constr: 0.0000 atom: 9 charge: 0.7189 magn: 0.2123 constr: 0.0000 atom: 10 charge: 2.1140 magn: -0.0151 constr: 0.0000 atom: 11 charge: 2.1214 magn: -0.0108 constr: 0.0000 atom: 12 charge: 0.2914 magn: 0.1518 constr: 0.0000 atom: 13 charge: 2.0638 magn: -0.0544 constr: 0.0000 atom: 14 charge: 2.0992 magn: -0.0157 constr: 0.0000 atom: 15 charge: 0.2855 magn: 0.1447 constr: 0.0000 atom: 16 charge: 2.0334 magn: 0.0493 constr: 0.0000 atom: 17 charge: 2.0278 magn: -0.0316 constr: 0.0000 atom: 18 charge: 0.2670 magn: 0.1209 constr: 0.0000 atom: 19 charge: 2.0363 magn: -0.0320 constr: 0.0000 atom: 20 charge: 2.0275 magn: 0.0573 constr: 0.0000 atom: 21 charge: 0.6890 magn: 0.2513 constr: 0.0000 atom: 22 charge: 2.0599 magn: -0.0263 constr: 0.0000 atom: 23 charge: 2.0702 magn: 0.0521 constr: 0.0000 atom: 24 charge: 0.6986 magn: 0.1938 constr: 0.0000 atom: 25 charge: 0.2736 magn: 0.1423 constr: 0.0000 atom: 26 charge: 1.9762 magn: -0.0021 constr: 0.0000 atom: 27 charge: 2.0995 magn: -0.0396 constr: 0.0000 atom: 28 charge: 1.9856 magn: -0.0188 constr: 0.0000 atom: 29 charge: 1.9652 magn: -0.0370 constr: 0.0000 atom: 30 charge: 0.2856 magn: 0.1338 constr: 0.0000 atom: 31 charge: 2.1173 magn: 0.0059 constr: 0.0000 atom: 32 charge: 2.1206 magn: -0.0054 constr: 0.0000 atom: 33 charge: 0.2736 magn: 0.1576 constr: 0.0000 atom: 34 charge: 1.9428 magn: -0.0148 constr: 0.0000 atom: 35 charge: 1.9586 magn: 0.0747 constr: 0.0000 atom: 36 charge: 0.7239 magn: 0.1888 constr: 0.0000 atom: 37 charge: 1.9462 magn: 0.0481 constr: 0.0000 atom: 38 charge: 1.9697 magn: -0.0301 constr: 0.0000 atom: 39 charge: 0.3022 magn: 0.1149 constr: 0.0000 atom: 40 charge: 2.1100 magn: -0.0277 constr: 0.0000 atom: 41 charge: 2.1131 magn: -0.0313 constr: 0.0000 atom: 42 charge: 0.2777 magn: 0.1581 constr: 0.0000 atom: 43 charge: 1.9390 magn: -0.0052 constr: 0.0000 atom: 44 charge: 1.9732 magn: -0.0162 constr: 0.0000 atom: 45 charge: 0.7207 magn: 0.2117 constr: 0.0000 atom: 46 charge: 1.9680 magn: -0.0037 constr: 0.0000 atom: 47 charge: 2.0582 magn: -0.0142 constr: 0.0000 atom: 48 charge: 0.2814 magn: 0.1516 constr: 0.0000 atom: 49 charge: 0.2827 magn: 0.1520 constr: 0.0000 atom: 50 charge: 2.0863 magn: -0.0123 constr: 0.0000 atom: 51 charge: 2.0585 magn: -0.0466 constr: 0.0000 atom: 52 charge: 2.0714 magn: -0.0532 constr: 0.0000 atom: 53 charge: 2.0581 magn: -0.0085 constr: 0.0000 atom: 54 charge: 0.2789 magn: 0.1572 constr: 0.0000 atom: 55 charge: 2.0549 magn: -0.0188 constr: 0.0000 atom: 56 charge: 2.0327 magn: 0.0348 constr: 0.0000 atom: 57 charge: 0.7175 magn: 0.2913 constr: 0.0000 atom: 58 charge: 2.0518 magn: -0.0233 constr: 0.0000 atom: 59 charge: 2.0505 magn: 0.0124 constr: 0.0000 atom: 60 charge: 0.6658 magn: 0.2233 constr: 0.0000 atom: 61 charge: 2.0607 magn: -0.0538 constr: 0.0000 atom: 62 charge: 2.0078 magn: -0.0396 constr: 0.0000 atom: 63 charge: 0.2521 magn: 0.1155 constr: 0.0000 atom: 64 charge: 2.0495 magn: -0.0469 constr: 0.0000 atom: 65 charge: 2.0289 magn: -0.0402 constr: 0.0000 atom: 66 charge: 0.2510 magn: 0.1173 constr: 0.0000 atom: 67 charge: 2.0470 magn: -0.0154 constr: 0.0000 atom: 68 charge: 2.0457 magn: -0.0030 constr: 0.0000 atom: 69 charge: 0.2892 magn: 0.1716 constr: 0.0000 atom: 70 charge: 2.0382 magn: -0.0049 constr: 0.0000 atom: 71 charge: 2.0999 magn: -0.0069 constr: 0.0000 atom: 72 charge: 0.3066 magn: 0.1915 constr: 0.0000 total cpu time spent up to now is 13922.8 secs total energy = -1750.34524173 Ry Harris-Foulkes estimate = -1823.84859355 Ry estimated scf accuracy < 1289.01633332 Ry total magnetization = 22.50 Bohr mag/cell absolute magnetization = 27.67 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 Magnetic moment per site: atom: 1 charge: 0.2676 magn: 0.1149 constr: 0.0000 atom: 2 charge: 2.0367 magn: -0.0224 constr: 0.0000 atom: 3 charge: 2.0833 magn: -0.0735 constr: 0.0000 atom: 4 charge: 2.0741 magn: 0.0312 constr: 0.0000 atom: 5 charge: 2.0741 magn: -0.0476 constr: 0.0000 atom: 6 charge: 0.2472 magn: 0.1099 constr: 0.0000 atom: 7 charge: 2.0646 magn: -0.0500 constr: 0.0000 atom: 8 charge: 2.0710 magn: 0.0667 constr: 0.0000 atom: 9 charge: 0.6216 magn: 0.1842 constr: 0.0000 atom: 10 charge: 2.0997 magn: -0.0255 constr: 0.0000 atom: 11 charge: 2.1021 magn: -0.0206 constr: 0.0000 atom: 12 charge: 0.2703 magn: 0.1381 constr: 0.0000 atom: 13 charge: 2.0737 magn: -0.0582 constr: 0.0000 atom: 14 charge: 2.0979 magn: -0.0245 constr: 0.0000 atom: 15 charge: 0.2637 magn: 0.1324 constr: 0.0000 atom: 16 charge: 2.0661 magn: 0.0374 constr: 0.0000 atom: 17 charge: 2.0708 magn: -0.0364 constr: 0.0000 atom: 18 charge: 0.2460 magn: 0.1095 constr: 0.0000 atom: 19 charge: 2.0698 magn: -0.0371 constr: 0.0000 atom: 20 charge: 2.0667 magn: 0.0445 constr: 0.0000 atom: 21 charge: 0.6348 magn: 0.2360 constr: 0.0000 atom: 22 charge: 2.0706 magn: -0.0320 constr: 0.0000 atom: 23 charge: 2.0842 magn: 0.0397 constr: 0.0000 atom: 24 charge: 0.6294 magn: 0.1768 constr: 0.0000 atom: 25 charge: 0.2555 magn: 0.1326 constr: 0.0000 atom: 26 charge: 2.0843 magn: -0.0064 constr: 0.0000 atom: 27 charge: 2.0735 magn: -0.0522 constr: 0.0000 atom: 28 charge: 2.0503 magn: -0.0203 constr: 0.0000 atom: 29 charge: 2.0490 magn: -0.0349 constr: 0.0000 atom: 30 charge: 0.2691 magn: 0.1243 constr: 0.0000 atom: 31 charge: 2.0961 magn: -0.0043 constr: 0.0000 atom: 32 charge: 2.0257 magn: 0.0058 constr: 0.0000 atom: 33 charge: 0.2512 magn: 0.1434 constr: 0.0000 atom: 34 charge: 2.0544 magn: -0.0173 constr: 0.0000 atom: 35 charge: 2.0632 magn: 0.0597 constr: 0.0000 atom: 36 charge: 0.6472 magn: 0.1704 constr: 0.0000 atom: 37 charge: 2.0477 magn: 0.0393 constr: 0.0000 atom: 38 charge: 2.0699 magn: -0.0324 constr: 0.0000 atom: 39 charge: 0.2718 magn: 0.1028 constr: 0.0000 atom: 40 charge: 2.0762 magn: -0.0406 constr: 0.0000 atom: 41 charge: 2.0623 magn: -0.0333 constr: 0.0000 atom: 42 charge: 0.2574 magn: 0.1455 constr: 0.0000 atom: 43 charge: 2.0272 magn: -0.0056 constr: 0.0000 atom: 44 charge: 2.0527 magn: -0.0168 constr: 0.0000 atom: 45 charge: 0.6902 magn: 0.2511 constr: 0.0000 atom: 46 charge: 2.0742 magn: -0.0092 constr: 0.0000 atom: 47 charge: 2.0742 magn: -0.0192 constr: 0.0000 atom: 48 charge: 0.2616 magn: 0.1400 constr: 0.0000 atom: 49 charge: 0.2569 magn: 0.1362 constr: 0.0000 atom: 50 charge: 2.0940 magn: -0.0220 constr: 0.0000 atom: 51 charge: 2.0763 magn: -0.0517 constr: 0.0000 atom: 52 charge: 2.0643 magn: -0.0567 constr: 0.0000 atom: 53 charge: 2.0614 magn: -0.0110 constr: 0.0000 atom: 54 charge: 0.2792 magn: 0.1657 constr: 0.0000 atom: 55 charge: 2.0541 magn: -0.0217 constr: 0.0000 atom: 56 charge: 2.0526 magn: 0.0251 constr: 0.0000 atom: 57 charge: 0.6293 magn: 0.2501 constr: 0.0000 atom: 58 charge: 2.0863 magn: -0.0201 constr: 0.0000 atom: 59 charge: 2.0851 magn: 0.0126 constr: 0.0000 atom: 60 charge: 0.7059 magn: 0.2705 constr: 0.0000 atom: 61 charge: 2.0827 magn: -0.0472 constr: 0.0000 atom: 62 charge: 2.0475 magn: -0.0284 constr: 0.0000 atom: 63 charge: 0.2730 magn: 0.1437 constr: 0.0000 atom: 64 charge: 2.0437 magn: -0.0459 constr: 0.0000 atom: 65 charge: 2.0425 magn: -0.0355 constr: 0.0000 atom: 66 charge: 0.2483 magn: 0.1228 constr: 0.0000 atom: 67 charge: 2.0540 magn: -0.0161 constr: 0.0000 atom: 68 charge: 2.0628 magn: -0.0071 constr: 0.0000 atom: 69 charge: 0.2622 magn: 0.1540 constr: 0.0000 atom: 70 charge: 2.0563 magn: -0.0079 constr: 0.0000 atom: 71 charge: 2.1033 magn: -0.0172 constr: 0.0000 atom: 72 charge: 0.2721 magn: 0.1673 constr: 0.0000 total cpu time spent up to now is 15098.2 secs total energy = -1786.01051788 Ry Harris-Foulkes estimate = -1800.65041090 Ry estimated scf accuracy < 77.69584911 Ry total magnetization = 15.00 Bohr mag/cell absolute magnetization = 24.72 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Magnetic moment per site: atom: 1 charge: 0.2477 magn: 0.1070 constr: 0.0000 atom: 2 charge: 2.0781 magn: -0.0269 constr: 0.0000 atom: 3 charge: 2.0637 magn: -0.0755 constr: 0.0000 atom: 4 charge: 2.0603 magn: 0.0268 constr: 0.0000 atom: 5 charge: 2.0776 magn: -0.0486 constr: 0.0000 atom: 6 charge: 0.2397 magn: 0.1058 constr: 0.0000 atom: 7 charge: 2.0705 magn: -0.0481 constr: 0.0000 atom: 8 charge: 2.0592 magn: 0.0628 constr: 0.0000 atom: 9 charge: 0.6259 magn: 0.2180 constr: 0.0000 atom: 10 charge: 2.0812 magn: -0.0312 constr: 0.0000 atom: 11 charge: 2.0844 magn: -0.0282 constr: 0.0000 atom: 12 charge: 0.2496 magn: 0.1271 constr: 0.0000 atom: 13 charge: 2.0659 magn: -0.0574 constr: 0.0000 atom: 14 charge: 2.0839 magn: -0.0304 constr: 0.0000 atom: 15 charge: 0.2460 magn: 0.1216 constr: 0.0000 atom: 16 charge: 2.0619 magn: 0.0343 constr: 0.0000 atom: 17 charge: 2.0751 magn: -0.0348 constr: 0.0000 atom: 18 charge: 0.2391 magn: 0.1050 constr: 0.0000 atom: 19 charge: 2.0677 magn: -0.0370 constr: 0.0000 atom: 20 charge: 2.0657 magn: 0.0432 constr: 0.0000 atom: 21 charge: 0.6248 magn: 0.2612 constr: 0.0000 atom: 22 charge: 2.0678 magn: -0.0313 constr: 0.0000 atom: 23 charge: 2.0782 magn: 0.0377 constr: 0.0000 atom: 24 charge: 0.6765 magn: 0.1782 constr: 0.0000 atom: 25 charge: 0.2462 magn: 0.1260 constr: 0.0000 atom: 26 charge: 2.1051 magn: -0.0130 constr: 0.0000 atom: 27 charge: 2.0652 magn: -0.0562 constr: 0.0000 atom: 28 charge: 2.0782 magn: -0.0292 constr: 0.0000 atom: 29 charge: 2.0876 magn: -0.0383 constr: 0.0000 atom: 30 charge: 0.2489 magn: 0.1154 constr: 0.0000 atom: 31 charge: 2.0789 magn: -0.0125 constr: 0.0000 atom: 32 charge: 2.0410 magn: -0.0081 constr: 0.0000 atom: 33 charge: 0.2378 magn: 0.1326 constr: 0.0000 atom: 34 charge: 2.0689 magn: -0.0207 constr: 0.0000 atom: 35 charge: 2.0836 magn: 0.0535 constr: 0.0000 atom: 36 charge: 0.5855 magn: 0.1561 constr: 0.0000 atom: 37 charge: 2.0593 magn: 0.0321 constr: 0.0000 atom: 38 charge: 2.0899 magn: -0.0338 constr: 0.0000 atom: 39 charge: 0.2579 magn: 0.0975 constr: 0.0000 atom: 40 charge: 2.0671 magn: -0.0471 constr: 0.0000 atom: 41 charge: 2.0622 magn: -0.0413 constr: 0.0000 atom: 42 charge: 0.2452 magn: 0.1357 constr: 0.0000 atom: 43 charge: 2.0711 magn: -0.0102 constr: 0.0000 atom: 44 charge: 2.0887 magn: -0.0219 constr: 0.0000 atom: 45 charge: 0.6155 magn: 0.2283 constr: 0.0000 atom: 46 charge: 2.0987 magn: -0.0144 constr: 0.0000 atom: 47 charge: 2.0711 magn: -0.0334 constr: 0.0000 atom: 48 charge: 0.2512 magn: 0.1326 constr: 0.0000 atom: 49 charge: 0.2441 magn: 0.1272 constr: 0.0000 atom: 50 charge: 2.0835 magn: -0.0283 constr: 0.0000 atom: 51 charge: 2.0744 magn: -0.0521 constr: 0.0000 atom: 52 charge: 2.0647 magn: -0.0576 constr: 0.0000 atom: 53 charge: 2.0826 magn: -0.0174 constr: 0.0000 atom: 54 charge: 0.2607 magn: 0.1503 constr: 0.0000 atom: 55 charge: 2.0763 magn: -0.0237 constr: 0.0000 atom: 56 charge: 2.0762 magn: 0.0200 constr: 0.0000 atom: 57 charge: 0.6246 magn: 0.2806 constr: 0.0000 atom: 58 charge: 2.0736 magn: -0.0270 constr: 0.0000 atom: 59 charge: 2.0647 magn: 0.0194 constr: 0.0000 atom: 60 charge: 0.6206 magn: 0.2371 constr: 0.0000 atom: 61 charge: 2.0714 magn: -0.0528 constr: 0.0000 atom: 62 charge: 2.0691 magn: -0.0356 constr: 0.0000 atom: 63 charge: 0.2558 magn: 0.1303 constr: 0.0000 atom: 64 charge: 2.0658 magn: -0.0461 constr: 0.0000 atom: 65 charge: 2.0740 magn: -0.0354 constr: 0.0000 atom: 66 charge: 0.2401 magn: 0.1168 constr: 0.0000 atom: 67 charge: 2.0728 magn: -0.0229 constr: 0.0000 atom: 68 charge: 2.0853 magn: -0.0142 constr: 0.0000 atom: 69 charge: 0.2460 magn: 0.1411 constr: 0.0000 atom: 70 charge: 2.0808 magn: -0.0144 constr: 0.0000 atom: 71 charge: 2.0916 magn: -0.0251 constr: 0.0000 atom: 72 charge: 0.2538 magn: 0.1524 constr: 0.0000 total cpu time spent up to now is 15777.0 secs total energy = -1788.66187603 Ry Harris-Foulkes estimate = -1794.28152305 Ry estimated scf accuracy < 37.23841363 Ry total magnetization = 9.50 Bohr mag/cell absolute magnetization = 20.36 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-03, avg # of iterations = 2.2 Magnetic moment per site: atom: 1 charge: 0.2231 magn: 0.0959 constr: 0.0000 atom: 2 charge: 2.1099 magn: -0.0392 constr: 0.0000 atom: 3 charge: 2.0467 magn: -0.0819 constr: 0.0000 atom: 4 charge: 2.0503 magn: 0.0186 constr: 0.0000 atom: 5 charge: 2.0764 magn: -0.0577 constr: 0.0000 atom: 6 charge: 0.2295 magn: 0.0992 constr: 0.0000 atom: 7 charge: 2.0699 magn: -0.0511 constr: 0.0000 atom: 8 charge: 2.0518 magn: 0.0584 constr: 0.0000 atom: 9 charge: 0.6255 magn: 0.2815 constr: 0.0000 atom: 10 charge: 2.0741 magn: -0.0381 constr: 0.0000 atom: 11 charge: 2.0762 magn: -0.0394 constr: 0.0000 atom: 12 charge: 0.2250 magn: 0.1128 constr: 0.0000 atom: 13 charge: 2.0635 magn: -0.0624 constr: 0.0000 atom: 14 charge: 2.0803 magn: -0.0394 constr: 0.0000 atom: 15 charge: 0.2245 magn: 0.1075 constr: 0.0000 atom: 16 charge: 2.0483 magn: 0.0281 constr: 0.0000 atom: 17 charge: 2.0837 magn: -0.0349 constr: 0.0000 atom: 18 charge: 0.2294 magn: 0.0980 constr: 0.0000 atom: 19 charge: 2.0664 magn: -0.0473 constr: 0.0000 atom: 20 charge: 2.0446 magn: 0.0281 constr: 0.0000 atom: 21 charge: 0.5719 magn: 0.2471 constr: 0.0000 atom: 22 charge: 2.0669 magn: -0.0382 constr: 0.0000 atom: 23 charge: 2.0428 magn: 0.0196 constr: 0.0000 atom: 24 charge: 0.6049 magn: 0.1635 constr: 0.0000 atom: 25 charge: 0.2292 magn: 0.1134 constr: 0.0000 atom: 26 charge: 2.0991 magn: -0.0263 constr: 0.0000 atom: 27 charge: 2.0389 magn: -0.0663 constr: 0.0000 atom: 28 charge: 2.0982 magn: -0.0390 constr: 0.0000 atom: 29 charge: 2.1116 magn: -0.0411 constr: 0.0000 atom: 30 charge: 0.2245 magn: 0.1027 constr: 0.0000 atom: 31 charge: 2.0701 magn: -0.0262 constr: 0.0000 atom: 32 charge: 2.0910 magn: -0.0347 constr: 0.0000 atom: 33 charge: 0.2218 magn: 0.1185 constr: 0.0000 atom: 34 charge: 2.0533 magn: -0.0119 constr: 0.0000 atom: 35 charge: 2.0716 magn: 0.0500 constr: 0.0000 atom: 36 charge: 0.6254 magn: 0.1639 constr: 0.0000 atom: 37 charge: 2.0459 magn: 0.0320 constr: 0.0000 atom: 38 charge: 2.0816 magn: -0.0285 constr: 0.0000 atom: 39 charge: 0.2314 magn: 0.0896 constr: 0.0000 atom: 40 charge: 2.0614 magn: -0.0552 constr: 0.0000 atom: 41 charge: 2.0721 magn: -0.0541 constr: 0.0000 atom: 42 charge: 0.2292 magn: 0.1223 constr: 0.0000 atom: 43 charge: 2.0992 magn: -0.0101 constr: 0.0000 atom: 44 charge: 2.1054 magn: -0.0241 constr: 0.0000 atom: 45 charge: 0.6282 magn: 0.2726 constr: 0.0000 atom: 46 charge: 2.0948 magn: -0.0241 constr: 0.0000 atom: 47 charge: 2.0446 magn: -0.0356 constr: 0.0000 atom: 48 charge: 0.2322 magn: 0.1192 constr: 0.0000 atom: 49 charge: 0.2255 magn: 0.1128 constr: 0.0000 atom: 50 charge: 2.0803 magn: -0.0381 constr: 0.0000 atom: 51 charge: 2.0770 magn: -0.0540 constr: 0.0000 atom: 52 charge: 2.0496 magn: -0.0522 constr: 0.0000 atom: 53 charge: 2.0912 magn: -0.0295 constr: 0.0000 atom: 54 charge: 0.2274 magn: 0.1218 constr: 0.0000 atom: 55 charge: 2.0738 magn: -0.0337 constr: 0.0000 atom: 56 charge: 2.0647 magn: 0.0170 constr: 0.0000 atom: 57 charge: 0.5992 magn: 0.3224 constr: 0.0000 atom: 58 charge: 2.0720 magn: -0.0332 constr: 0.0000 atom: 59 charge: 2.0569 magn: 0.0178 constr: 0.0000 atom: 60 charge: 0.5801 magn: 0.2558 constr: 0.0000 atom: 61 charge: 2.0647 magn: -0.0563 constr: 0.0000 atom: 62 charge: 2.0904 magn: -0.0421 constr: 0.0000 atom: 63 charge: 0.2234 magn: 0.1035 constr: 0.0000 atom: 64 charge: 2.0772 magn: -0.0494 constr: 0.0000 atom: 65 charge: 2.0914 magn: -0.0408 constr: 0.0000 atom: 66 charge: 0.2235 magn: 0.1037 constr: 0.0000 atom: 67 charge: 2.0844 magn: -0.0346 constr: 0.0000 atom: 68 charge: 2.1044 magn: -0.0275 constr: 0.0000 atom: 69 charge: 0.2232 magn: 0.1217 constr: 0.0000 atom: 70 charge: 2.0997 magn: -0.0269 constr: 0.0000 atom: 71 charge: 2.0870 magn: -0.0370 constr: 0.0000 atom: 72 charge: 0.2282 magn: 0.1305 constr: 0.0000 total cpu time spent up to now is 16457.3 secs total energy = -1789.25451314 Ry Harris-Foulkes estimate = -1792.51823732 Ry estimated scf accuracy < 24.49191905 Ry total magnetization = 12.00 Bohr mag/cell absolute magnetization = 23.80 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-03, avg # of iterations = 2.8 negative rho (up, down): 3.117E-05 2.013E-03 Magnetic moment per site: atom: 1 charge: 0.1138 magn: 0.0395 constr: 0.0000 atom: 2 charge: 2.1590 magn: -0.0435 constr: 0.0000 atom: 3 charge: 2.0412 magn: -0.0957 constr: 0.0000 atom: 4 charge: 2.0773 magn: -0.0133 constr: 0.0000 atom: 5 charge: 2.0909 magn: -0.0728 constr: 0.0000 atom: 6 charge: 0.1380 magn: 0.0507 constr: 0.0000 atom: 7 charge: 2.0656 magn: -0.0836 constr: 0.0000 atom: 8 charge: 2.0470 magn: 0.0407 constr: 0.0000 atom: 9 charge: 0.4556 magn: 0.3547 constr: 0.0000 atom: 10 charge: 2.1017 magn: -0.0724 constr: 0.0000 atom: 11 charge: 2.0973 magn: -0.0883 constr: 0.0000 atom: 12 charge: 0.1114 magn: 0.0417 constr: 0.0000 atom: 13 charge: 2.0815 magn: -0.0670 constr: 0.0000 atom: 14 charge: 2.1099 magn: -0.0782 constr: 0.0000 atom: 15 charge: 0.1168 magn: 0.0399 constr: 0.0000 atom: 16 charge: 2.0486 magn: 0.0058 constr: 0.0000 atom: 17 charge: 2.0964 magn: -0.0483 constr: 0.0000 atom: 18 charge: 0.1385 magn: 0.0482 constr: 0.0000 atom: 19 charge: 2.1065 magn: -0.0685 constr: 0.0000 atom: 20 charge: 2.0538 magn: -0.0066 constr: 0.0000 atom: 21 charge: 0.6682 magn: 0.1958 constr: 0.0000 atom: 22 charge: 2.0622 magn: -0.0324 constr: 0.0000 atom: 23 charge: 2.0173 magn: -0.0349 constr: 0.0000 atom: 24 charge: 0.5158 magn: 0.2096 constr: 0.0000 atom: 25 charge: 0.1317 magn: 0.0490 constr: 0.0000 atom: 26 charge: 2.2131 magn: -0.0845 constr: 0.0000 atom: 27 charge: 2.0365 magn: -0.0990 constr: 0.0000 atom: 28 charge: 2.1431 magn: -0.0787 constr: 0.0000 atom: 29 charge: 2.1539 magn: -0.0678 constr: 0.0000 atom: 30 charge: 0.1166 magn: 0.0392 constr: 0.0000 atom: 31 charge: 2.0845 magn: -0.0818 constr: 0.0000 atom: 32 charge: 2.2113 magn: -0.1196 constr: 0.0000 atom: 33 charge: 0.1284 magn: 0.0470 constr: 0.0000 atom: 34 charge: 2.1703 magn: -0.0124 constr: 0.0000 atom: 35 charge: 2.1712 magn: 0.0022 constr: 0.0000 atom: 36 charge: 0.5828 magn: 0.1326 constr: 0.0000 atom: 37 charge: 2.1350 magn: -0.0015 constr: 0.0000 atom: 38 charge: 2.1833 magn: -0.0304 constr: 0.0000 atom: 39 charge: 0.0963 magn: 0.0369 constr: 0.0000 atom: 40 charge: 2.0705 magn: -0.1011 constr: 0.0000 atom: 41 charge: 2.1149 magn: -0.1081 constr: 0.0000 atom: 42 charge: 0.1354 magn: 0.0539 constr: 0.0000 atom: 43 charge: 2.1331 magn: -0.0619 constr: 0.0000 atom: 44 charge: 2.1253 magn: -0.0692 constr: 0.0000 atom: 45 charge: 0.5221 magn: 0.3364 constr: 0.0000 atom: 46 charge: 2.2166 magn: -0.0693 constr: 0.0000 atom: 47 charge: 2.0473 magn: -0.0636 constr: 0.0000 atom: 48 charge: 0.1285 magn: 0.0499 constr: 0.0000 atom: 49 charge: 0.1241 magn: 0.0454 constr: 0.0000 atom: 50 charge: 2.1078 magn: -0.0831 constr: 0.0000 atom: 51 charge: 2.0884 magn: -0.0770 constr: 0.0000 atom: 52 charge: 2.0611 magn: -0.0549 constr: 0.0000 atom: 53 charge: 2.1278 magn: -0.0807 constr: 0.0000 atom: 54 charge: 0.0990 magn: 0.0243 constr: 0.0000 atom: 55 charge: 2.1063 magn: -0.0622 constr: 0.0000 atom: 56 charge: 2.0724 magn: -0.0200 constr: 0.0000 atom: 57 charge: 0.5650 magn: 0.4873 constr: 0.0000 atom: 58 charge: 2.0782 magn: -0.0452 constr: 0.0000 atom: 59 charge: 2.0664 magn: -0.0001 constr: 0.0000 atom: 60 charge: 0.5542 magn: 0.3635 constr: 0.0000 atom: 61 charge: 2.0847 magn: -0.0608 constr: 0.0000 atom: 62 charge: 2.1280 magn: -0.0541 constr: 0.0000 atom: 63 charge: 0.1043 magn: 0.0195 constr: 0.0000 atom: 64 charge: 2.1238 magn: -0.0560 constr: 0.0000 atom: 65 charge: 2.1371 magn: -0.0563 constr: 0.0000 atom: 66 charge: 0.1355 magn: 0.0470 constr: 0.0000 atom: 67 charge: 2.1361 magn: -0.0784 constr: 0.0000 atom: 68 charge: 2.1760 magn: -0.0803 constr: 0.0000 atom: 69 charge: 0.1160 magn: 0.0418 constr: 0.0000 atom: 70 charge: 2.1623 magn: -0.0753 constr: 0.0000 atom: 71 charge: 2.1202 magn: -0.0892 constr: 0.0000 atom: 72 charge: 0.1005 magn: 0.0327 constr: 0.0000 total cpu time spent up to now is 17163.5 secs total energy = -1785.61445238 Ry Harris-Foulkes estimate = -1791.76247852 Ry estimated scf accuracy < 23.41263775 Ry total magnetization = 10.00 Bohr mag/cell absolute magnetization = 23.36 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-03, avg # of iterations = 5.0 negative rho (up, down): 1.468E-06 4.757E-05 Magnetic moment per site: atom: 1 charge: 0.1847 magn: 0.0632 constr: 0.0000 atom: 2 charge: 2.0568 magn: -0.0389 constr: 0.0000 atom: 3 charge: 2.0573 magn: -0.0876 constr: 0.0000 atom: 4 charge: 1.9891 magn: -0.0209 constr: 0.0000 atom: 5 charge: 2.0261 magn: -0.0762 constr: 0.0000 atom: 6 charge: 0.1441 magn: 0.0511 constr: 0.0000 atom: 7 charge: 2.0722 magn: -0.0787 constr: 0.0000 atom: 8 charge: 2.0532 magn: 0.0394 constr: 0.0000 atom: 9 charge: 0.5479 magn: 0.2931 constr: 0.0000 atom: 10 charge: 2.0579 magn: -0.0742 constr: 0.0000 atom: 11 charge: 2.0713 magn: -0.0864 constr: 0.0000 atom: 12 charge: 0.1553 magn: 0.0568 constr: 0.0000 atom: 13 charge: 2.0252 magn: -0.0684 constr: 0.0000 atom: 14 charge: 2.0702 magn: -0.0782 constr: 0.0000 atom: 15 charge: 0.1588 magn: 0.0567 constr: 0.0000 atom: 16 charge: 2.0609 magn: 0.0070 constr: 0.0000 atom: 17 charge: 2.0836 magn: -0.0487 constr: 0.0000 atom: 18 charge: 0.1787 magn: 0.0730 constr: 0.0000 atom: 19 charge: 1.9967 magn: -0.0600 constr: 0.0000 atom: 20 charge: 2.0210 magn: -0.0011 constr: 0.0000 atom: 21 charge: 0.6135 magn: 0.1721 constr: 0.0000 atom: 22 charge: 2.0624 magn: -0.0255 constr: 0.0000 atom: 23 charge: 2.0361 magn: -0.0228 constr: 0.0000 atom: 24 charge: 0.6207 magn: 0.2079 constr: 0.0000 atom: 25 charge: 0.1506 magn: 0.0576 constr: 0.0000 atom: 26 charge: 2.1372 magn: -0.0770 constr: 0.0000 atom: 27 charge: 2.0486 magn: -0.0962 constr: 0.0000 atom: 28 charge: 2.0499 magn: -0.0751 constr: 0.0000 atom: 29 charge: 2.0548 magn: -0.0677 constr: 0.0000 atom: 30 charge: 0.1521 magn: 0.0494 constr: 0.0000 atom: 31 charge: 2.0625 magn: -0.0764 constr: 0.0000 atom: 32 charge: 2.0651 magn: -0.1023 constr: 0.0000 atom: 33 charge: 0.1599 magn: 0.0617 constr: 0.0000 atom: 34 charge: 2.1341 magn: -0.0201 constr: 0.0000 atom: 35 charge: 2.1164 magn: -0.0091 constr: 0.0000 atom: 36 charge: 0.5788 magn: 0.1407 constr: 0.0000 atom: 37 charge: 2.1109 magn: -0.0084 constr: 0.0000 atom: 38 charge: 2.1081 magn: -0.0319 constr: 0.0000 atom: 39 charge: 0.1479 magn: 0.0515 constr: 0.0000 atom: 40 charge: 2.0610 magn: -0.0983 constr: 0.0000 atom: 41 charge: 2.0637 magn: -0.1046 constr: 0.0000 atom: 42 charge: 0.1511 magn: 0.0613 constr: 0.0000 atom: 43 charge: 2.0669 magn: -0.0674 constr: 0.0000 atom: 44 charge: 2.0687 magn: -0.0719 constr: 0.0000 atom: 45 charge: 0.5787 magn: 0.3395 constr: 0.0000 atom: 46 charge: 2.1122 magn: -0.0575 constr: 0.0000 atom: 47 charge: 2.0729 magn: -0.0598 constr: 0.0000 atom: 48 charge: 0.1496 magn: 0.0599 constr: 0.0000 atom: 49 charge: 0.1628 magn: 0.0611 constr: 0.0000 atom: 50 charge: 2.0575 magn: -0.0861 constr: 0.0000 atom: 51 charge: 2.0744 magn: -0.0744 constr: 0.0000 atom: 52 charge: 2.0594 magn: -0.0540 constr: 0.0000 atom: 53 charge: 2.0649 magn: -0.0771 constr: 0.0000 atom: 54 charge: 0.1744 magn: 0.0480 constr: 0.0000 atom: 55 charge: 2.0427 magn: -0.0683 constr: 0.0000 atom: 56 charge: 2.0540 magn: -0.0228 constr: 0.0000 atom: 57 charge: 0.5750 magn: 0.4723 constr: 0.0000 atom: 58 charge: 2.0413 magn: -0.0430 constr: 0.0000 atom: 59 charge: 2.0717 magn: -0.0005 constr: 0.0000 atom: 60 charge: 0.5906 magn: 0.3888 constr: 0.0000 atom: 61 charge: 2.0552 magn: -0.0543 constr: 0.0000 atom: 62 charge: 2.0558 magn: -0.0462 constr: 0.0000 atom: 63 charge: 0.1888 magn: 0.0449 constr: 0.0000 atom: 64 charge: 2.0514 magn: -0.0595 constr: 0.0000 atom: 65 charge: 2.0681 magn: -0.0558 constr: 0.0000 atom: 66 charge: 0.1638 magn: 0.0602 constr: 0.0000 atom: 67 charge: 2.0735 magn: -0.0728 constr: 0.0000 atom: 68 charge: 2.0722 magn: -0.0775 constr: 0.0000 atom: 69 charge: 0.1646 magn: 0.0638 constr: 0.0000 atom: 70 charge: 2.0636 magn: -0.0748 constr: 0.0000 atom: 71 charge: 2.0653 magn: -0.0904 constr: 0.0000 atom: 72 charge: 0.1502 magn: 0.0500 constr: 0.0000 total cpu time spent up to now is 18572.3 secs total energy = -1775.15236218 Ry Harris-Foulkes estimate = -1807.43125696 Ry estimated scf accuracy < 260.57883852 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 37.46 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-03, avg # of iterations = 5.0 Magnetic moment per site: atom: 1 charge: 0.2002 magn: 0.0667 constr: 0.0000 atom: 2 charge: 2.0455 magn: -0.0404 constr: 0.0000 atom: 3 charge: 2.0197 magn: -0.0880 constr: 0.0000 atom: 4 charge: 2.0436 magn: -0.0151 constr: 0.0000 atom: 5 charge: 2.0549 magn: -0.0661 constr: 0.0000 atom: 6 charge: 0.1994 magn: 0.0887 constr: 0.0000 atom: 7 charge: 2.0602 magn: -0.0740 constr: 0.0000 atom: 8 charge: 2.0729 magn: 0.0261 constr: 0.0000 atom: 9 charge: 0.6382 magn: 0.2805 constr: 0.0000 atom: 10 charge: 2.0476 magn: -0.0705 constr: 0.0000 atom: 11 charge: 2.0420 magn: -0.0823 constr: 0.0000 atom: 12 charge: 0.1846 magn: 0.0672 constr: 0.0000 atom: 13 charge: 2.0425 magn: -0.0627 constr: 0.0000 atom: 14 charge: 2.0387 magn: -0.0783 constr: 0.0000 atom: 15 charge: 0.1865 magn: 0.0696 constr: 0.0000 atom: 16 charge: 2.0353 magn: 0.0005 constr: 0.0000 atom: 17 charge: 2.0575 magn: -0.0485 constr: 0.0000 atom: 18 charge: 0.1796 magn: 0.0724 constr: 0.0000 atom: 19 charge: 2.0344 magn: -0.0470 constr: 0.0000 atom: 20 charge: 2.0652 magn: 0.0021 constr: 0.0000 atom: 21 charge: 0.6355 magn: 0.2039 constr: 0.0000 atom: 22 charge: 2.0074 magn: -0.0228 constr: 0.0000 atom: 23 charge: 2.0657 magn: -0.0126 constr: 0.0000 atom: 24 charge: 0.6301 magn: 0.1780 constr: 0.0000 atom: 25 charge: 0.1792 magn: 0.0703 constr: 0.0000 atom: 26 charge: 2.0817 magn: -0.0742 constr: 0.0000 atom: 27 charge: 2.0691 magn: -0.0880 constr: 0.0000 atom: 28 charge: 2.0528 magn: -0.0612 constr: 0.0000 atom: 29 charge: 2.0556 magn: -0.0600 constr: 0.0000 atom: 30 charge: 0.1821 magn: 0.0592 constr: 0.0000 atom: 31 charge: 2.0412 magn: -0.0700 constr: 0.0000 atom: 32 charge: 2.0050 magn: -0.0777 constr: 0.0000 atom: 33 charge: 0.1747 magn: 0.0699 constr: 0.0000 atom: 34 charge: 2.0625 magn: -0.0291 constr: 0.0000 atom: 35 charge: 2.1103 magn: -0.0167 constr: 0.0000 atom: 36 charge: 0.5829 magn: 0.1462 constr: 0.0000 atom: 37 charge: 2.0850 magn: -0.0214 constr: 0.0000 atom: 38 charge: 2.1017 magn: -0.0379 constr: 0.0000 atom: 39 charge: 0.1836 magn: 0.0582 constr: 0.0000 atom: 40 charge: 2.0517 magn: -0.0931 constr: 0.0000 atom: 41 charge: 2.0433 magn: -0.0927 constr: 0.0000 atom: 42 charge: 0.1757 magn: 0.0734 constr: 0.0000 atom: 43 charge: 2.0702 magn: -0.0579 constr: 0.0000 atom: 44 charge: 2.0673 magn: -0.0659 constr: 0.0000 atom: 45 charge: 0.6173 magn: 0.3412 constr: 0.0000 atom: 46 charge: 2.0912 magn: -0.0544 constr: 0.0000 atom: 47 charge: 2.0808 magn: -0.0567 constr: 0.0000 atom: 48 charge: 0.1774 magn: 0.0718 constr: 0.0000 atom: 49 charge: 0.1792 magn: 0.0701 constr: 0.0000 atom: 50 charge: 2.0437 magn: -0.0778 constr: 0.0000 atom: 51 charge: 2.0549 magn: -0.0697 constr: 0.0000 atom: 52 charge: 2.0545 magn: -0.0578 constr: 0.0000 atom: 53 charge: 2.0427 magn: -0.0681 constr: 0.0000 atom: 54 charge: 0.1991 magn: 0.0671 constr: 0.0000 atom: 55 charge: 2.0469 magn: -0.0584 constr: 0.0000 atom: 56 charge: 2.0766 magn: -0.0222 constr: 0.0000 atom: 57 charge: 0.6144 magn: 0.4418 constr: 0.0000 atom: 58 charge: 2.0472 magn: -0.0395 constr: 0.0000 atom: 59 charge: 2.0651 magn: 0.0003 constr: 0.0000 atom: 60 charge: 0.6079 magn: 0.3794 constr: 0.0000 atom: 61 charge: 2.0442 magn: -0.0556 constr: 0.0000 atom: 62 charge: 2.0305 magn: -0.0445 constr: 0.0000 atom: 63 charge: 0.2118 magn: 0.0659 constr: 0.0000 atom: 64 charge: 2.0340 magn: -0.0553 constr: 0.0000 atom: 65 charge: 2.0439 magn: -0.0523 constr: 0.0000 atom: 66 charge: 0.1828 magn: 0.0715 constr: 0.0000 atom: 67 charge: 2.0316 magn: -0.0653 constr: 0.0000 atom: 68 charge: 2.0370 magn: -0.0676 constr: 0.0000 atom: 69 charge: 0.1805 magn: 0.0738 constr: 0.0000 atom: 70 charge: 2.0326 magn: -0.0645 constr: 0.0000 atom: 71 charge: 2.0475 magn: -0.0840 constr: 0.0000 atom: 72 charge: 0.1764 magn: 0.0644 constr: 0.0000 total cpu time spent up to now is 19812.7 secs total energy = -1787.23008257 Ry Harris-Foulkes estimate = -1793.65388378 Ry estimated scf accuracy < 40.03101495 Ry total magnetization = 17.50 Bohr mag/cell absolute magnetization = 34.14 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-03, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 0.1936 magn: 0.0603 constr: 0.0000 atom: 2 charge: 2.0598 magn: -0.0458 constr: 0.0000 atom: 3 charge: 2.0438 magn: -0.0920 constr: 0.0000 atom: 4 charge: 2.1077 magn: -0.0214 constr: 0.0000 atom: 5 charge: 2.0994 magn: -0.0648 constr: 0.0000 atom: 6 charge: 0.1835 magn: 0.0761 constr: 0.0000 atom: 7 charge: 2.0613 magn: -0.0814 constr: 0.0000 atom: 8 charge: 2.0860 magn: -0.0037 constr: 0.0000 atom: 9 charge: 0.6003 magn: 0.2303 constr: 0.0000 atom: 10 charge: 2.0762 magn: -0.0679 constr: 0.0000 atom: 11 charge: 2.0629 magn: -0.0817 constr: 0.0000 atom: 12 charge: 0.2047 magn: 0.0743 constr: 0.0000 atom: 13 charge: 2.0848 magn: -0.0609 constr: 0.0000 atom: 14 charge: 2.0663 magn: -0.0822 constr: 0.0000 atom: 15 charge: 0.2002 magn: 0.0735 constr: 0.0000 atom: 16 charge: 2.0659 magn: -0.0272 constr: 0.0000 atom: 17 charge: 2.0589 magn: -0.0621 constr: 0.0000 atom: 18 charge: 0.1758 magn: 0.0648 constr: 0.0000 atom: 19 charge: 2.1059 magn: -0.0448 constr: 0.0000 atom: 20 charge: 2.0941 magn: -0.0144 constr: 0.0000 atom: 21 charge: 0.5691 magn: 0.2167 constr: 0.0000 atom: 22 charge: 2.0470 magn: -0.0490 constr: 0.0000 atom: 23 charge: 2.0759 magn: -0.0235 constr: 0.0000 atom: 24 charge: 0.6220 magn: 0.1653 constr: 0.0000 atom: 25 charge: 0.1968 magn: 0.0731 constr: 0.0000 atom: 26 charge: 1.9938 magn: -0.0837 constr: 0.0000 atom: 27 charge: 2.0709 magn: -0.0838 constr: 0.0000 atom: 28 charge: 2.0623 magn: -0.0515 constr: 0.0000 atom: 29 charge: 2.0672 magn: -0.0557 constr: 0.0000 atom: 30 charge: 0.1979 magn: 0.0620 constr: 0.0000 atom: 31 charge: 2.0579 magn: -0.0720 constr: 0.0000 atom: 32 charge: 2.0660 magn: -0.0614 constr: 0.0000 atom: 33 charge: 0.1967 magn: 0.0785 constr: 0.0000 atom: 34 charge: 1.9611 magn: -0.0586 constr: 0.0000 atom: 35 charge: 1.9987 magn: -0.0302 constr: 0.0000 atom: 36 charge: 0.6303 magn: 0.1978 constr: 0.0000 atom: 37 charge: 1.9797 magn: -0.0335 constr: 0.0000 atom: 38 charge: 2.0266 magn: -0.0465 constr: 0.0000 atom: 39 charge: 0.2033 magn: 0.0663 constr: 0.0000 atom: 40 charge: 2.0591 magn: -0.0851 constr: 0.0000 atom: 41 charge: 2.0638 magn: -0.0796 constr: 0.0000 atom: 42 charge: 0.2205 magn: 0.0990 constr: 0.0000 atom: 43 charge: 2.0586 magn: -0.0488 constr: 0.0000 atom: 44 charge: 2.0581 magn: -0.0604 constr: 0.0000 atom: 45 charge: 0.6551 magn: 0.3689 constr: 0.0000 atom: 46 charge: 2.0262 magn: -0.0591 constr: 0.0000 atom: 47 charge: 2.0555 magn: -0.0596 constr: 0.0000 atom: 48 charge: 0.1925 magn: 0.0732 constr: 0.0000 atom: 49 charge: 0.1946 magn: 0.0740 constr: 0.0000 atom: 50 charge: 2.0770 magn: -0.0744 constr: 0.0000 atom: 51 charge: 2.0589 magn: -0.0741 constr: 0.0000 atom: 52 charge: 2.0558 magn: -0.0591 constr: 0.0000 atom: 53 charge: 2.0635 magn: -0.0607 constr: 0.0000 atom: 54 charge: 0.1999 magn: 0.0682 constr: 0.0000 atom: 55 charge: 2.0709 magn: -0.0479 constr: 0.0000 atom: 56 charge: 2.0707 magn: -0.0210 constr: 0.0000 atom: 57 charge: 0.6485 magn: 0.4411 constr: 0.0000 atom: 58 charge: 2.0826 magn: -0.0431 constr: 0.0000 atom: 59 charge: 2.0575 magn: -0.0239 constr: 0.0000 atom: 60 charge: 0.6558 magn: 0.3885 constr: 0.0000 atom: 61 charge: 2.0651 magn: -0.0587 constr: 0.0000 atom: 62 charge: 2.0571 magn: -0.0500 constr: 0.0000 atom: 63 charge: 0.1992 magn: 0.0642 constr: 0.0000 atom: 64 charge: 2.0564 magn: -0.0493 constr: 0.0000 atom: 65 charge: 2.0497 magn: -0.0512 constr: 0.0000 atom: 66 charge: 0.1948 magn: 0.0751 constr: 0.0000 atom: 67 charge: 2.0442 magn: -0.0652 constr: 0.0000 atom: 68 charge: 2.0771 magn: -0.0618 constr: 0.0000 atom: 69 charge: 0.1924 magn: 0.0768 constr: 0.0000 atom: 70 charge: 2.0691 magn: -0.0586 constr: 0.0000 atom: 71 charge: 2.0815 magn: -0.0787 constr: 0.0000 atom: 72 charge: 0.2062 magn: 0.0809 constr: 0.0000 total cpu time spent up to now is 20464.1 secs total energy = -1788.78882768 Ry Harris-Foulkes estimate = -1790.85365273 Ry estimated scf accuracy < 11.90454099 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 31.28 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-03, avg # of iterations = 5.5 Magnetic moment per site: atom: 1 charge: 0.1992 magn: 0.0627 constr: 0.0000 atom: 2 charge: 2.0666 magn: -0.0456 constr: 0.0000 atom: 3 charge: 2.0367 magn: -0.0882 constr: 0.0000 atom: 4 charge: 2.0555 magn: -0.0194 constr: 0.0000 atom: 5 charge: 2.0601 magn: -0.0649 constr: 0.0000 atom: 6 charge: 0.1956 magn: 0.0833 constr: 0.0000 atom: 7 charge: 2.0528 magn: -0.0806 constr: 0.0000 atom: 8 charge: 2.0575 magn: 0.0030 constr: 0.0000 atom: 9 charge: 0.6187 magn: 0.2357 constr: 0.0000 atom: 10 charge: 2.0618 magn: -0.0693 constr: 0.0000 atom: 11 charge: 2.0520 magn: -0.0815 constr: 0.0000 atom: 12 charge: 0.2008 magn: 0.0718 constr: 0.0000 atom: 13 charge: 2.0484 magn: -0.0608 constr: 0.0000 atom: 14 charge: 2.0491 magn: -0.0824 constr: 0.0000 atom: 15 charge: 0.1983 magn: 0.0724 constr: 0.0000 atom: 16 charge: 2.0511 magn: -0.0226 constr: 0.0000 atom: 17 charge: 2.0439 magn: -0.0599 constr: 0.0000 atom: 18 charge: 0.1797 magn: 0.0675 constr: 0.0000 atom: 19 charge: 2.0595 magn: -0.0426 constr: 0.0000 atom: 20 charge: 2.0778 magn: -0.0101 constr: 0.0000 atom: 21 charge: 0.6250 magn: 0.2241 constr: 0.0000 atom: 22 charge: 2.0334 magn: -0.0408 constr: 0.0000 atom: 23 charge: 2.0754 magn: -0.0184 constr: 0.0000 atom: 24 charge: 0.6430 magn: 0.1642 constr: 0.0000 atom: 25 charge: 0.2097 magn: 0.0876 constr: 0.0000 atom: 26 charge: 2.0115 magn: -0.0745 constr: 0.0000 atom: 27 charge: 2.0729 magn: -0.0814 constr: 0.0000 atom: 28 charge: 2.0689 magn: -0.0547 constr: 0.0000 atom: 29 charge: 2.0783 magn: -0.0561 constr: 0.0000 atom: 30 charge: 0.1971 magn: 0.0618 constr: 0.0000 atom: 31 charge: 2.0530 magn: -0.0707 constr: 0.0000 atom: 32 charge: 2.0277 magn: -0.0602 constr: 0.0000 atom: 33 charge: 0.1914 magn: 0.0755 constr: 0.0000 atom: 34 charge: 1.9875 magn: -0.0494 constr: 0.0000 atom: 35 charge: 2.0311 magn: -0.0253 constr: 0.0000 atom: 36 charge: 0.6269 magn: 0.1794 constr: 0.0000 atom: 37 charge: 2.0101 magn: -0.0290 constr: 0.0000 atom: 38 charge: 2.0375 magn: -0.0432 constr: 0.0000 atom: 39 charge: 0.2205 magn: 0.0816 constr: 0.0000 atom: 40 charge: 2.0544 magn: -0.0852 constr: 0.0000 atom: 41 charge: 2.0464 magn: -0.0788 constr: 0.0000 atom: 42 charge: 0.2063 magn: 0.0903 constr: 0.0000 atom: 43 charge: 2.0787 magn: -0.0493 constr: 0.0000 atom: 44 charge: 2.0813 magn: -0.0607 constr: 0.0000 atom: 45 charge: 0.6567 magn: 0.3671 constr: 0.0000 atom: 46 charge: 2.0300 magn: -0.0537 constr: 0.0000 atom: 47 charge: 2.0822 magn: -0.0590 constr: 0.0000 atom: 48 charge: 0.2073 magn: 0.0887 constr: 0.0000 atom: 49 charge: 0.1903 magn: 0.0712 constr: 0.0000 atom: 50 charge: 2.0457 magn: -0.0738 constr: 0.0000 atom: 51 charge: 2.0467 magn: -0.0741 constr: 0.0000 atom: 52 charge: 2.0642 magn: -0.0567 constr: 0.0000 atom: 53 charge: 2.0583 magn: -0.0590 constr: 0.0000 atom: 54 charge: 0.2266 magn: 0.0885 constr: 0.0000 atom: 55 charge: 2.0653 magn: -0.0479 constr: 0.0000 atom: 56 charge: 2.0796 magn: -0.0200 constr: 0.0000 atom: 57 charge: 0.6351 magn: 0.4416 constr: 0.0000 atom: 58 charge: 2.0415 magn: -0.0395 constr: 0.0000 atom: 59 charge: 2.0510 magn: -0.0182 constr: 0.0000 atom: 60 charge: 0.6407 magn: 0.3646 constr: 0.0000 atom: 61 charge: 2.0550 magn: -0.0601 constr: 0.0000 atom: 62 charge: 2.0479 magn: -0.0495 constr: 0.0000 atom: 63 charge: 0.2124 magn: 0.0714 constr: 0.0000 atom: 64 charge: 2.0462 magn: -0.0511 constr: 0.0000 atom: 65 charge: 2.0485 magn: -0.0495 constr: 0.0000 atom: 66 charge: 0.1961 magn: 0.0763 constr: 0.0000 atom: 67 charge: 2.0415 magn: -0.0612 constr: 0.0000 atom: 68 charge: 2.0634 magn: -0.0601 constr: 0.0000 atom: 69 charge: 0.1922 magn: 0.0760 constr: 0.0000 atom: 70 charge: 2.0565 magn: -0.0593 constr: 0.0000 atom: 71 charge: 2.0625 magn: -0.0819 constr: 0.0000 atom: 72 charge: 0.2010 magn: 0.0774 constr: 0.0000 total cpu time spent up to now is 21660.8 secs total energy = -1783.68022321 Ry Harris-Foulkes estimate = -1795.73235667 Ry estimated scf accuracy < 200.11238492 Ry total magnetization = 21.00 Bohr mag/cell absolute magnetization = 32.76 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-03, avg # of iterations = 5.1 Magnetic moment per site: atom: 1 charge: 0.1779 magn: 0.0543 constr: 0.0000 atom: 2 charge: 2.0457 magn: -0.0474 constr: 0.0000 atom: 3 charge: 2.0448 magn: -0.0884 constr: 0.0000 atom: 4 charge: 2.0522 magn: -0.0256 constr: 0.0000 atom: 5 charge: 2.0575 magn: -0.0655 constr: 0.0000 atom: 6 charge: 0.1864 magn: 0.0746 constr: 0.0000 atom: 7 charge: 2.0408 magn: -0.0804 constr: 0.0000 atom: 8 charge: 2.0414 magn: -0.0034 constr: 0.0000 atom: 9 charge: 0.6218 magn: 0.2585 constr: 0.0000 atom: 10 charge: 2.0556 magn: -0.0723 constr: 0.0000 atom: 11 charge: 2.0529 magn: -0.0844 constr: 0.0000 atom: 12 charge: 0.1832 magn: 0.0629 constr: 0.0000 atom: 13 charge: 2.0482 magn: -0.0609 constr: 0.0000 atom: 14 charge: 2.0516 magn: -0.0840 constr: 0.0000 atom: 15 charge: 0.1844 magn: 0.0624 constr: 0.0000 atom: 16 charge: 2.0441 magn: -0.0252 constr: 0.0000 atom: 17 charge: 2.0377 magn: -0.0614 constr: 0.0000 atom: 18 charge: 0.1823 magn: 0.0676 constr: 0.0000 atom: 19 charge: 2.0621 magn: -0.0443 constr: 0.0000 atom: 20 charge: 2.0589 magn: -0.0135 constr: 0.0000 atom: 21 charge: 0.6262 magn: 0.2500 constr: 0.0000 atom: 22 charge: 2.0410 magn: -0.0431 constr: 0.0000 atom: 23 charge: 2.0531 magn: -0.0247 constr: 0.0000 atom: 24 charge: 0.6206 magn: 0.1738 constr: 0.0000 atom: 25 charge: 0.2000 magn: 0.0785 constr: 0.0000 atom: 26 charge: 2.0150 magn: -0.0793 constr: 0.0000 atom: 27 charge: 2.0761 magn: -0.0821 constr: 0.0000 atom: 28 charge: 2.0522 magn: -0.0609 constr: 0.0000 atom: 29 charge: 2.0561 magn: -0.0638 constr: 0.0000 atom: 30 charge: 0.1794 magn: 0.0547 constr: 0.0000 atom: 31 charge: 2.0529 magn: -0.0742 constr: 0.0000 atom: 32 charge: 2.0707 magn: -0.0669 constr: 0.0000 atom: 33 charge: 0.1853 magn: 0.0673 constr: 0.0000 atom: 34 charge: 1.9943 magn: -0.0532 constr: 0.0000 atom: 35 charge: 2.0213 magn: -0.0281 constr: 0.0000 atom: 36 charge: 0.6238 magn: 0.2081 constr: 0.0000 atom: 37 charge: 1.9993 magn: -0.0326 constr: 0.0000 atom: 38 charge: 2.0306 magn: -0.0451 constr: 0.0000 atom: 39 charge: 0.2083 magn: 0.0734 constr: 0.0000 atom: 40 charge: 2.0602 magn: -0.0870 constr: 0.0000 atom: 41 charge: 2.0662 magn: -0.0818 constr: 0.0000 atom: 42 charge: 0.2004 magn: 0.0838 constr: 0.0000 atom: 43 charge: 2.0514 magn: -0.0586 constr: 0.0000 atom: 44 charge: 2.0543 magn: -0.0708 constr: 0.0000 atom: 45 charge: 0.6010 magn: 0.3354 constr: 0.0000 atom: 46 charge: 2.0285 magn: -0.0585 constr: 0.0000 atom: 47 charge: 2.0639 magn: -0.0690 constr: 0.0000 atom: 48 charge: 0.1960 magn: 0.0783 constr: 0.0000 atom: 49 charge: 0.1896 magn: 0.0686 constr: 0.0000 atom: 50 charge: 2.0507 magn: -0.0760 constr: 0.0000 atom: 51 charge: 2.0439 magn: -0.0731 constr: 0.0000 atom: 52 charge: 2.0809 magn: -0.0560 constr: 0.0000 atom: 53 charge: 2.0917 magn: -0.0655 constr: 0.0000 atom: 54 charge: 0.2056 magn: 0.0724 constr: 0.0000 atom: 55 charge: 2.0973 magn: -0.0493 constr: 0.0000 atom: 56 charge: 2.0940 magn: -0.0210 constr: 0.0000 atom: 57 charge: 0.6679 magn: 0.4747 constr: 0.0000 atom: 58 charge: 2.0413 magn: -0.0455 constr: 0.0000 atom: 59 charge: 2.0414 magn: -0.0218 constr: 0.0000 atom: 60 charge: 0.6262 magn: 0.3648 constr: 0.0000 atom: 61 charge: 2.0532 magn: -0.0629 constr: 0.0000 atom: 62 charge: 2.0678 magn: -0.0573 constr: 0.0000 atom: 63 charge: 0.1963 magn: 0.0585 constr: 0.0000 atom: 64 charge: 2.0824 magn: -0.0519 constr: 0.0000 atom: 65 charge: 2.0868 magn: -0.0511 constr: 0.0000 atom: 66 charge: 0.1923 magn: 0.0705 constr: 0.0000 atom: 67 charge: 2.0773 magn: -0.0664 constr: 0.0000 atom: 68 charge: 2.0965 magn: -0.0653 constr: 0.0000 atom: 69 charge: 0.1906 magn: 0.0717 constr: 0.0000 atom: 70 charge: 2.0858 magn: -0.0645 constr: 0.0000 atom: 71 charge: 2.0641 magn: -0.0823 constr: 0.0000 atom: 72 charge: 0.1983 magn: 0.0740 constr: 0.0000 total cpu time spent up to now is 22385.8 secs total energy = -1789.03601400 Ry Harris-Foulkes estimate = -1791.75349365 Ry estimated scf accuracy < 12.00702484 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 27.32 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-03, avg # of iterations = 8.1 Magnetic moment per site: atom: 1 charge: 0.1955 magn: 0.0552 constr: 0.0000 atom: 2 charge: 2.0332 magn: -0.0469 constr: 0.0000 atom: 3 charge: 2.0603 magn: -0.0848 constr: 0.0000 atom: 4 charge: 2.0402 magn: -0.0293 constr: 0.0000 atom: 5 charge: 2.0467 magn: -0.0669 constr: 0.0000 atom: 6 charge: 0.1843 magn: 0.0711 constr: 0.0000 atom: 7 charge: 2.0358 magn: -0.0786 constr: 0.0000 atom: 8 charge: 2.0354 magn: -0.0050 constr: 0.0000 atom: 9 charge: 0.6387 magn: 0.2784 constr: 0.0000 atom: 10 charge: 2.0586 magn: -0.0707 constr: 0.0000 atom: 11 charge: 2.0610 magn: -0.0822 constr: 0.0000 atom: 12 charge: 0.1956 magn: 0.0630 constr: 0.0000 atom: 13 charge: 2.0459 magn: -0.0601 constr: 0.0000 atom: 14 charge: 2.0579 magn: -0.0817 constr: 0.0000 atom: 15 charge: 0.1924 magn: 0.0660 constr: 0.0000 atom: 16 charge: 2.0450 magn: -0.0240 constr: 0.0000 atom: 17 charge: 2.0396 magn: -0.0594 constr: 0.0000 atom: 18 charge: 0.1931 magn: 0.0751 constr: 0.0000 atom: 19 charge: 2.0516 magn: -0.0452 constr: 0.0000 atom: 20 charge: 2.0454 magn: -0.0160 constr: 0.0000 atom: 21 charge: 0.6504 magn: 0.2548 constr: 0.0000 atom: 22 charge: 2.0512 magn: -0.0419 constr: 0.0000 atom: 23 charge: 2.0447 magn: -0.0277 constr: 0.0000 atom: 24 charge: 0.6152 magn: 0.1724 constr: 0.0000 atom: 25 charge: 0.1932 magn: 0.0747 constr: 0.0000 atom: 26 charge: 2.0264 magn: -0.0782 constr: 0.0000 atom: 27 charge: 2.0598 magn: -0.0816 constr: 0.0000 atom: 28 charge: 2.0433 magn: -0.0609 constr: 0.0000 atom: 29 charge: 2.0429 magn: -0.0645 constr: 0.0000 atom: 30 charge: 0.1957 magn: 0.0542 constr: 0.0000 atom: 31 charge: 2.0603 magn: -0.0727 constr: 0.0000 atom: 32 charge: 2.0908 magn: -0.0692 constr: 0.0000 atom: 33 charge: 0.1913 magn: 0.0715 constr: 0.0000 atom: 34 charge: 2.0150 magn: -0.0484 constr: 0.0000 atom: 35 charge: 2.0274 magn: -0.0268 constr: 0.0000 atom: 36 charge: 0.6549 magn: 0.2282 constr: 0.0000 atom: 37 charge: 2.0139 magn: -0.0297 constr: 0.0000 atom: 38 charge: 2.0332 magn: -0.0429 constr: 0.0000 atom: 39 charge: 0.2045 magn: 0.0717 constr: 0.0000 atom: 40 charge: 2.0657 magn: -0.0860 constr: 0.0000 atom: 41 charge: 2.0766 magn: -0.0821 constr: 0.0000 atom: 42 charge: 0.1968 magn: 0.0821 constr: 0.0000 atom: 43 charge: 2.0367 magn: -0.0608 constr: 0.0000 atom: 44 charge: 2.0422 magn: -0.0728 constr: 0.0000 atom: 45 charge: 0.6217 magn: 0.3241 constr: 0.0000 atom: 46 charge: 2.0298 magn: -0.0584 constr: 0.0000 atom: 47 charge: 2.0586 magn: -0.0687 constr: 0.0000 atom: 48 charge: 0.1923 magn: 0.0758 constr: 0.0000 atom: 49 charge: 0.1882 magn: 0.0667 constr: 0.0000 atom: 50 charge: 2.0450 magn: -0.0779 constr: 0.0000 atom: 51 charge: 2.0390 magn: -0.0726 constr: 0.0000 atom: 52 charge: 2.0656 magn: -0.0544 constr: 0.0000 atom: 53 charge: 2.0662 magn: -0.0656 constr: 0.0000 atom: 54 charge: 0.1978 magn: 0.0663 constr: 0.0000 atom: 55 charge: 2.0587 magn: -0.0499 constr: 0.0000 atom: 56 charge: 2.0589 magn: -0.0184 constr: 0.0000 atom: 57 charge: 0.6646 magn: 0.4771 constr: 0.0000 atom: 58 charge: 2.0337 magn: -0.0485 constr: 0.0000 atom: 59 charge: 2.0401 magn: -0.0252 constr: 0.0000 atom: 60 charge: 0.6214 magn: 0.3674 constr: 0.0000 atom: 61 charge: 2.0364 magn: -0.0646 constr: 0.0000 atom: 62 charge: 2.0429 magn: -0.0589 constr: 0.0000 atom: 63 charge: 0.1891 magn: 0.0510 constr: 0.0000 atom: 64 charge: 2.0481 magn: -0.0518 constr: 0.0000 atom: 65 charge: 2.0557 magn: -0.0508 constr: 0.0000 atom: 66 charge: 0.1852 magn: 0.0651 constr: 0.0000 atom: 67 charge: 2.0565 magn: -0.0648 constr: 0.0000 atom: 68 charge: 2.0629 magn: -0.0646 constr: 0.0000 atom: 69 charge: 0.1895 magn: 0.0696 constr: 0.0000 atom: 70 charge: 2.0507 magn: -0.0630 constr: 0.0000 atom: 71 charge: 2.0468 magn: -0.0820 constr: 0.0000 atom: 72 charge: 0.1940 magn: 0.0708 constr: 0.0000 total cpu time spent up to now is 23907.7 secs total energy = -1765.67009343 Ry Harris-Foulkes estimate = -1805.44888899 Ry estimated scf accuracy < 1046.91590322 Ry total magnetization = 22.00 Bohr mag/cell absolute magnetization = 28.78 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-03, avg # of iterations = 7.0 Magnetic moment per site: atom: 1 charge: 0.1909 magn: 0.0505 constr: 0.0000 atom: 2 charge: 2.0337 magn: -0.0461 constr: 0.0000 atom: 3 charge: 2.0511 magn: -0.0789 constr: 0.0000 atom: 4 charge: 2.0349 magn: -0.0357 constr: 0.0000 atom: 5 charge: 2.0429 magn: -0.0671 constr: 0.0000 atom: 6 charge: 0.1953 magn: 0.0758 constr: 0.0000 atom: 7 charge: 2.0302 magn: -0.0791 constr: 0.0000 atom: 8 charge: 2.0262 magn: -0.0099 constr: 0.0000 atom: 9 charge: 0.6257 magn: 0.3008 constr: 0.0000 atom: 10 charge: 2.0477 magn: -0.0720 constr: 0.0000 atom: 11 charge: 2.0520 magn: -0.0841 constr: 0.0000 atom: 12 charge: 0.1905 magn: 0.0568 constr: 0.0000 atom: 13 charge: 2.0380 magn: -0.0607 constr: 0.0000 atom: 14 charge: 2.0501 magn: -0.0834 constr: 0.0000 atom: 15 charge: 0.1897 magn: 0.0606 constr: 0.0000 atom: 16 charge: 2.0303 magn: -0.0288 constr: 0.0000 atom: 17 charge: 2.0384 magn: -0.0617 constr: 0.0000 atom: 18 charge: 0.1930 magn: 0.0724 constr: 0.0000 atom: 19 charge: 2.0466 magn: -0.0468 constr: 0.0000 atom: 20 charge: 2.0333 magn: -0.0231 constr: 0.0000 atom: 21 charge: 0.6384 magn: 0.2617 constr: 0.0000 atom: 22 charge: 2.0486 magn: -0.0405 constr: 0.0000 atom: 23 charge: 2.0306 magn: -0.0343 constr: 0.0000 atom: 24 charge: 0.6052 magn: 0.2139 constr: 0.0000 atom: 25 charge: 0.1946 magn: 0.0732 constr: 0.0000 atom: 26 charge: 2.0631 magn: -0.0768 constr: 0.0000 atom: 27 charge: 2.0470 magn: -0.0851 constr: 0.0000 atom: 28 charge: 2.0339 magn: -0.0625 constr: 0.0000 atom: 29 charge: 2.0381 magn: -0.0661 constr: 0.0000 atom: 30 charge: 0.1919 magn: 0.0495 constr: 0.0000 atom: 31 charge: 2.0547 magn: -0.0741 constr: 0.0000 atom: 32 charge: 2.0759 magn: -0.0708 constr: 0.0000 atom: 33 charge: 0.1877 magn: 0.0648 constr: 0.0000 atom: 34 charge: 2.0555 magn: -0.0510 constr: 0.0000 atom: 35 charge: 2.0517 magn: -0.0379 constr: 0.0000 atom: 36 charge: 0.6138 magn: 0.2280 constr: 0.0000 atom: 37 charge: 2.0414 magn: -0.0341 constr: 0.0000 atom: 38 charge: 2.0534 magn: -0.0460 constr: 0.0000 atom: 39 charge: 0.2037 magn: 0.0711 constr: 0.0000 atom: 40 charge: 2.0565 magn: -0.0870 constr: 0.0000 atom: 41 charge: 2.0651 magn: -0.0833 constr: 0.0000 atom: 42 charge: 0.1922 magn: 0.0755 constr: 0.0000 atom: 43 charge: 2.0307 magn: -0.0632 constr: 0.0000 atom: 44 charge: 2.0399 magn: -0.0760 constr: 0.0000 atom: 45 charge: 0.6264 magn: 0.3532 constr: 0.0000 atom: 46 charge: 2.0526 magn: -0.0601 constr: 0.0000 atom: 47 charge: 2.0581 magn: -0.0710 constr: 0.0000 atom: 48 charge: 0.1945 magn: 0.0743 constr: 0.0000 atom: 49 charge: 0.1895 magn: 0.0633 constr: 0.0000 atom: 50 charge: 2.0412 magn: -0.0777 constr: 0.0000 atom: 51 charge: 2.0326 magn: -0.0738 constr: 0.0000 atom: 52 charge: 2.0556 magn: -0.0571 constr: 0.0000 atom: 53 charge: 2.0614 magn: -0.0666 constr: 0.0000 atom: 54 charge: 0.1985 magn: 0.0645 constr: 0.0000 atom: 55 charge: 2.0474 magn: -0.0555 constr: 0.0000 atom: 56 charge: 2.0463 magn: -0.0301 constr: 0.0000 atom: 57 charge: 0.6110 magn: 0.4393 constr: 0.0000 atom: 58 charge: 2.0354 magn: -0.0467 constr: 0.0000 atom: 59 charge: 2.0402 magn: -0.0333 constr: 0.0000 atom: 60 charge: 0.6479 magn: 0.4034 constr: 0.0000 atom: 61 charge: 2.0371 magn: -0.0633 constr: 0.0000 atom: 62 charge: 2.0419 magn: -0.0581 constr: 0.0000 atom: 63 charge: 0.1926 magn: 0.0507 constr: 0.0000 atom: 64 charge: 2.0398 magn: -0.0563 constr: 0.0000 atom: 65 charge: 2.0546 magn: -0.0534 constr: 0.0000 atom: 66 charge: 0.1854 magn: 0.0604 constr: 0.0000 atom: 67 charge: 2.0534 magn: -0.0635 constr: 0.0000 atom: 68 charge: 2.0564 magn: -0.0650 constr: 0.0000 atom: 69 charge: 0.1895 magn: 0.0639 constr: 0.0000 atom: 70 charge: 2.0450 magn: -0.0641 constr: 0.0000 atom: 71 charge: 2.0441 magn: -0.0819 constr: 0.0000 atom: 72 charge: 0.1899 magn: 0.0637 constr: 0.0000 total cpu time spent up to now is 25227.6 secs total energy = -1790.04225314 Ry Harris-Foulkes estimate = -1791.89020605 Ry estimated scf accuracy < 13.81953185 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 26.89 Bohr mag/cell iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-03, avg # of iterations = 2.2 Magnetic moment per site: atom: 1 charge: 0.1878 magn: 0.0489 constr: 0.0000 atom: 2 charge: 2.0412 magn: -0.0441 constr: 0.0000 atom: 3 charge: 2.0458 magn: -0.0766 constr: 0.0000 atom: 4 charge: 2.0457 magn: -0.0383 constr: 0.0000 atom: 5 charge: 2.0518 magn: -0.0668 constr: 0.0000 atom: 6 charge: 0.1950 magn: 0.0754 constr: 0.0000 atom: 7 charge: 2.0346 magn: -0.0778 constr: 0.0000 atom: 8 charge: 2.0340 magn: -0.0143 constr: 0.0000 atom: 9 charge: 0.6303 magn: 0.3145 constr: 0.0000 atom: 10 charge: 2.0512 magn: -0.0715 constr: 0.0000 atom: 11 charge: 2.0526 magn: -0.0842 constr: 0.0000 atom: 12 charge: 0.1876 magn: 0.0549 constr: 0.0000 atom: 13 charge: 2.0452 magn: -0.0614 constr: 0.0000 atom: 14 charge: 2.0510 magn: -0.0835 constr: 0.0000 atom: 15 charge: 0.1880 magn: 0.0591 constr: 0.0000 atom: 16 charge: 2.0305 magn: -0.0277 constr: 0.0000 atom: 17 charge: 2.0415 magn: -0.0611 constr: 0.0000 atom: 18 charge: 0.1889 magn: 0.0697 constr: 0.0000 atom: 19 charge: 2.0538 magn: -0.0490 constr: 0.0000 atom: 20 charge: 2.0429 magn: -0.0228 constr: 0.0000 atom: 21 charge: 0.6196 magn: 0.2486 constr: 0.0000 atom: 22 charge: 2.0430 magn: -0.0372 constr: 0.0000 atom: 23 charge: 2.0377 magn: -0.0336 constr: 0.0000 atom: 24 charge: 0.6225 magn: 0.2362 constr: 0.0000 atom: 25 charge: 0.1919 magn: 0.0703 constr: 0.0000 atom: 26 charge: 2.0619 magn: -0.0772 constr: 0.0000 atom: 27 charge: 2.0506 magn: -0.0851 constr: 0.0000 atom: 28 charge: 2.0404 magn: -0.0622 constr: 0.0000 atom: 29 charge: 2.0456 magn: -0.0651 constr: 0.0000 atom: 30 charge: 0.1892 magn: 0.0482 constr: 0.0000 atom: 31 charge: 2.0547 magn: -0.0741 constr: 0.0000 atom: 32 charge: 2.0698 magn: -0.0726 constr: 0.0000 atom: 33 charge: 0.1847 magn: 0.0626 constr: 0.0000 atom: 34 charge: 2.0508 magn: -0.0487 constr: 0.0000 atom: 35 charge: 2.0577 magn: -0.0374 constr: 0.0000 atom: 36 charge: 0.6078 magn: 0.2405 constr: 0.0000 atom: 37 charge: 2.0380 magn: -0.0369 constr: 0.0000 atom: 38 charge: 2.0567 magn: -0.0463 constr: 0.0000 atom: 39 charge: 0.1982 magn: 0.0676 constr: 0.0000 atom: 40 charge: 2.0555 magn: -0.0874 constr: 0.0000 atom: 41 charge: 2.0616 magn: -0.0848 constr: 0.0000 atom: 42 charge: 0.1897 magn: 0.0728 constr: 0.0000 atom: 43 charge: 2.0372 magn: -0.0626 constr: 0.0000 atom: 44 charge: 2.0460 magn: -0.0750 constr: 0.0000 atom: 45 charge: 0.6309 magn: 0.3643 constr: 0.0000 atom: 46 charge: 2.0565 magn: -0.0606 constr: 0.0000 atom: 47 charge: 2.0587 magn: -0.0715 constr: 0.0000 atom: 48 charge: 0.1910 magn: 0.0710 constr: 0.0000 atom: 49 charge: 0.1870 magn: 0.0614 constr: 0.0000 atom: 50 charge: 2.0485 magn: -0.0771 constr: 0.0000 atom: 51 charge: 2.0388 magn: -0.0726 constr: 0.0000 atom: 52 charge: 2.0534 magn: -0.0578 constr: 0.0000 atom: 53 charge: 2.0609 magn: -0.0673 constr: 0.0000 atom: 54 charge: 0.1931 magn: 0.0608 constr: 0.0000 atom: 55 charge: 2.0516 magn: -0.0563 constr: 0.0000 atom: 56 charge: 2.0502 magn: -0.0337 constr: 0.0000 atom: 57 charge: 0.6234 magn: 0.4549 constr: 0.0000 atom: 58 charge: 2.0416 magn: -0.0501 constr: 0.0000 atom: 59 charge: 2.0430 magn: -0.0359 constr: 0.0000 atom: 60 charge: 0.6186 magn: 0.3801 constr: 0.0000 atom: 61 charge: 2.0400 magn: -0.0654 constr: 0.0000 atom: 62 charge: 2.0441 magn: -0.0597 constr: 0.0000 atom: 63 charge: 0.1893 magn: 0.0485 constr: 0.0000 atom: 64 charge: 2.0442 magn: -0.0564 constr: 0.0000 atom: 65 charge: 2.0566 magn: -0.0541 constr: 0.0000 atom: 66 charge: 0.1851 magn: 0.0597 constr: 0.0000 atom: 67 charge: 2.0523 magn: -0.0637 constr: 0.0000 atom: 68 charge: 2.0590 magn: -0.0651 constr: 0.0000 atom: 69 charge: 0.1866 magn: 0.0617 constr: 0.0000 atom: 70 charge: 2.0502 magn: -0.0637 constr: 0.0000 atom: 71 charge: 2.0511 magn: -0.0808 constr: 0.0000 atom: 72 charge: 0.1874 magn: 0.0620 constr: 0.0000 total cpu time spent up to now is 25923.5 secs total energy = -1790.50823764 Ry Harris-Foulkes estimate = -1791.21384252 Ry estimated scf accuracy < 7.20072880 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 27.32 Bohr mag/cell iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 1.4 Magnetic moment per site: atom: 1 charge: 0.1902 magn: 0.0443 constr: 0.0000 atom: 2 charge: 2.0660 magn: -0.0464 constr: 0.0000 atom: 3 charge: 2.0319 magn: -0.0775 constr: 0.0000 atom: 4 charge: 2.0552 magn: -0.0399 constr: 0.0000 atom: 5 charge: 2.0629 magn: -0.0648 constr: 0.0000 atom: 6 charge: 0.1924 magn: 0.0712 constr: 0.0000 atom: 7 charge: 2.0478 magn: -0.0785 constr: 0.0000 atom: 8 charge: 2.0557 magn: -0.0320 constr: 0.0000 atom: 9 charge: 0.6207 magn: 0.3335 constr: 0.0000 atom: 10 charge: 2.0481 magn: -0.0710 constr: 0.0000 atom: 11 charge: 2.0471 magn: -0.0849 constr: 0.0000 atom: 12 charge: 0.1869 magn: 0.0480 constr: 0.0000 atom: 13 charge: 2.0527 magn: -0.0579 constr: 0.0000 atom: 14 charge: 2.0456 magn: -0.0851 constr: 0.0000 atom: 15 charge: 0.1897 magn: 0.0553 constr: 0.0000 atom: 16 charge: 2.0312 magn: -0.0443 constr: 0.0000 atom: 17 charge: 2.0566 magn: -0.0636 constr: 0.0000 atom: 18 charge: 0.1823 magn: 0.0625 constr: 0.0000 atom: 19 charge: 2.0519 magn: -0.0482 constr: 0.0000 atom: 20 charge: 2.0458 magn: -0.0373 constr: 0.0000 atom: 21 charge: 0.5939 magn: 0.3022 constr: 0.0000 atom: 22 charge: 2.0351 magn: -0.0484 constr: 0.0000 atom: 23 charge: 2.0438 magn: -0.0458 constr: 0.0000 atom: 24 charge: 0.6056 magn: 0.2654 constr: 0.0000 atom: 25 charge: 0.1888 magn: 0.0636 constr: 0.0000 atom: 26 charge: 2.0639 magn: -0.0759 constr: 0.0000 atom: 27 charge: 2.0416 magn: -0.0884 constr: 0.0000 atom: 28 charge: 2.0481 magn: -0.0653 constr: 0.0000 atom: 29 charge: 2.0627 magn: -0.0635 constr: 0.0000 atom: 30 charge: 0.1885 magn: 0.0424 constr: 0.0000 atom: 31 charge: 2.0490 magn: -0.0748 constr: 0.0000 atom: 32 charge: 2.0389 magn: -0.0780 constr: 0.0000 atom: 33 charge: 0.1814 magn: 0.0558 constr: 0.0000 atom: 34 charge: 2.0493 magn: -0.0430 constr: 0.0000 atom: 35 charge: 2.0657 magn: -0.0438 constr: 0.0000 atom: 36 charge: 0.6271 magn: 0.2970 constr: 0.0000 atom: 37 charge: 2.0378 magn: -0.0472 constr: 0.0000 atom: 38 charge: 2.0623 magn: -0.0455 constr: 0.0000 atom: 39 charge: 0.1943 magn: 0.0635 constr: 0.0000 atom: 40 charge: 2.0442 magn: -0.0883 constr: 0.0000 atom: 41 charge: 2.0391 magn: -0.0907 constr: 0.0000 atom: 42 charge: 0.1843 magn: 0.0632 constr: 0.0000 atom: 43 charge: 2.0527 magn: -0.0700 constr: 0.0000 atom: 44 charge: 2.0643 magn: -0.0759 constr: 0.0000 atom: 45 charge: 0.6144 magn: 0.3657 constr: 0.0000 atom: 46 charge: 2.0571 magn: -0.0608 constr: 0.0000 atom: 47 charge: 2.0406 magn: -0.0851 constr: 0.0000 atom: 48 charge: 0.1879 magn: 0.0641 constr: 0.0000 atom: 49 charge: 0.1835 magn: 0.0542 constr: 0.0000 atom: 50 charge: 2.0518 magn: -0.0764 constr: 0.0000 atom: 51 charge: 2.0486 magn: -0.0723 constr: 0.0000 atom: 52 charge: 2.0381 magn: -0.0573 constr: 0.0000 atom: 53 charge: 2.0472 magn: -0.0670 constr: 0.0000 atom: 54 charge: 0.1920 magn: 0.0541 constr: 0.0000 atom: 55 charge: 2.0347 magn: -0.0676 constr: 0.0000 atom: 56 charge: 2.0393 magn: -0.0528 constr: 0.0000 atom: 57 charge: 0.6224 magn: 0.4743 constr: 0.0000 atom: 58 charge: 2.0560 magn: -0.0500 constr: 0.0000 atom: 59 charge: 2.0457 magn: -0.0483 constr: 0.0000 atom: 60 charge: 0.6261 magn: 0.4181 constr: 0.0000 atom: 61 charge: 2.0438 magn: -0.0632 constr: 0.0000 atom: 62 charge: 2.0493 magn: -0.0599 constr: 0.0000 atom: 63 charge: 0.1888 magn: 0.0417 constr: 0.0000 atom: 64 charge: 2.0364 magn: -0.0599 constr: 0.0000 atom: 65 charge: 2.0475 magn: -0.0575 constr: 0.0000 atom: 66 charge: 0.1859 magn: 0.0555 constr: 0.0000 atom: 67 charge: 2.0386 magn: -0.0616 constr: 0.0000 atom: 68 charge: 2.0484 magn: -0.0633 constr: 0.0000 atom: 69 charge: 0.1833 magn: 0.0543 constr: 0.0000 atom: 70 charge: 2.0499 magn: -0.0615 constr: 0.0000 atom: 71 charge: 2.0552 magn: -0.0781 constr: 0.0000 atom: 72 charge: 0.1832 magn: 0.0540 constr: 0.0000 total cpu time spent up to now is 26586.6 secs total energy = -1790.78051886 Ry Harris-Foulkes estimate = -1790.96060892 Ry estimated scf accuracy < 2.60926697 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 28.71 Bohr mag/cell iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-04, avg # of iterations = 8.8 Magnetic moment per site: atom: 1 charge: 0.1720 magn: 0.0378 constr: 0.0000 atom: 2 charge: 2.0832 magn: -0.0448 constr: 0.0000 atom: 3 charge: 2.0339 magn: -0.0757 constr: 0.0000 atom: 4 charge: 2.0786 magn: -0.0404 constr: 0.0000 atom: 5 charge: 2.0818 magn: -0.0618 constr: 0.0000 atom: 6 charge: 0.1897 magn: 0.0700 constr: 0.0000 atom: 7 charge: 2.0433 magn: -0.0796 constr: 0.0000 atom: 8 charge: 2.0421 magn: -0.0461 constr: 0.0000 atom: 9 charge: 0.5900 magn: 0.3493 constr: 0.0000 atom: 10 charge: 2.0602 magn: -0.0696 constr: 0.0000 atom: 11 charge: 2.0553 magn: -0.0840 constr: 0.0000 atom: 12 charge: 0.1776 magn: 0.0443 constr: 0.0000 atom: 13 charge: 2.0672 magn: -0.0555 constr: 0.0000 atom: 14 charge: 2.0577 magn: -0.0843 constr: 0.0000 atom: 15 charge: 0.1801 magn: 0.0508 constr: 0.0000 atom: 16 charge: 2.0306 magn: -0.0455 constr: 0.0000 atom: 17 charge: 2.0563 magn: -0.0648 constr: 0.0000 atom: 18 charge: 0.1701 magn: 0.0536 constr: 0.0000 atom: 19 charge: 2.0845 magn: -0.0473 constr: 0.0000 atom: 20 charge: 2.0599 magn: -0.0362 constr: 0.0000 atom: 21 charge: 0.6169 magn: 0.3254 constr: 0.0000 atom: 22 charge: 2.0392 magn: -0.0477 constr: 0.0000 atom: 23 charge: 2.0450 magn: -0.0441 constr: 0.0000 atom: 24 charge: 0.5984 magn: 0.2973 constr: 0.0000 atom: 25 charge: 0.1846 magn: 0.0597 constr: 0.0000 atom: 26 charge: 2.0899 magn: -0.0778 constr: 0.0000 atom: 27 charge: 2.0462 magn: -0.0879 constr: 0.0000 atom: 28 charge: 2.0714 magn: -0.0630 constr: 0.0000 atom: 29 charge: 2.0841 magn: -0.0619 constr: 0.0000 atom: 30 charge: 0.1800 magn: 0.0397 constr: 0.0000 atom: 31 charge: 2.0554 magn: -0.0743 constr: 0.0000 atom: 32 charge: 2.0727 magn: -0.0770 constr: 0.0000 atom: 33 charge: 0.1751 magn: 0.0515 constr: 0.0000 atom: 34 charge: 2.0597 magn: -0.0504 constr: 0.0000 atom: 35 charge: 2.0744 magn: -0.0522 constr: 0.0000 atom: 36 charge: 0.5865 magn: 0.2774 constr: 0.0000 atom: 37 charge: 2.0453 magn: -0.0526 constr: 0.0000 atom: 38 charge: 2.0873 magn: -0.0499 constr: 0.0000 atom: 39 charge: 0.1808 magn: 0.0565 constr: 0.0000 atom: 40 charge: 2.0490 magn: -0.0874 constr: 0.0000 atom: 41 charge: 2.0564 magn: -0.0885 constr: 0.0000 atom: 42 charge: 0.1841 magn: 0.0620 constr: 0.0000 atom: 43 charge: 2.0623 magn: -0.0725 constr: 0.0000 atom: 44 charge: 2.0698 magn: -0.0793 constr: 0.0000 atom: 45 charge: 0.6125 magn: 0.3858 constr: 0.0000 atom: 46 charge: 2.0929 magn: -0.0639 constr: 0.0000 atom: 47 charge: 2.0450 magn: -0.0828 constr: 0.0000 atom: 48 charge: 0.1827 magn: 0.0594 constr: 0.0000 atom: 49 charge: 0.1757 magn: 0.0498 constr: 0.0000 atom: 50 charge: 2.0665 magn: -0.0743 constr: 0.0000 atom: 51 charge: 2.0487 magn: -0.0726 constr: 0.0000 atom: 52 charge: 2.0403 magn: -0.0602 constr: 0.0000 atom: 53 charge: 2.0669 magn: -0.0662 constr: 0.0000 atom: 54 charge: 0.1737 magn: 0.0478 constr: 0.0000 atom: 55 charge: 2.0604 magn: -0.0639 constr: 0.0000 atom: 56 charge: 2.0481 magn: -0.0571 constr: 0.0000 atom: 57 charge: 0.6242 magn: 0.4750 constr: 0.0000 atom: 58 charge: 2.0597 magn: -0.0571 constr: 0.0000 atom: 59 charge: 2.0371 magn: -0.0580 constr: 0.0000 atom: 60 charge: 0.6056 magn: 0.4061 constr: 0.0000 atom: 61 charge: 2.0514 magn: -0.0658 constr: 0.0000 atom: 62 charge: 2.0621 magn: -0.0615 constr: 0.0000 atom: 63 charge: 0.1706 magn: 0.0377 constr: 0.0000 atom: 64 charge: 2.0587 magn: -0.0583 constr: 0.0000 atom: 65 charge: 2.0667 magn: -0.0581 constr: 0.0000 atom: 66 charge: 0.1805 magn: 0.0520 constr: 0.0000 atom: 67 charge: 2.0551 magn: -0.0617 constr: 0.0000 atom: 68 charge: 2.0771 magn: -0.0623 constr: 0.0000 atom: 69 charge: 0.1727 magn: 0.0481 constr: 0.0000 atom: 70 charge: 2.0742 magn: -0.0602 constr: 0.0000 atom: 71 charge: 2.0720 magn: -0.0758 constr: 0.0000 atom: 72 charge: 0.1734 magn: 0.0492 constr: 0.0000 total cpu time spent up to now is 27572.4 secs total energy = -1790.59455560 Ry Harris-Foulkes estimate = -1791.41799931 Ry estimated scf accuracy < 5.53429208 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 28.84 Bohr mag/cell iteration # 21 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-04, avg # of iterations = 6.0 Magnetic moment per site: atom: 1 charge: 0.1775 magn: 0.0376 constr: 0.0000 atom: 2 charge: 2.0628 magn: -0.0460 constr: 0.0000 atom: 3 charge: 2.0587 magn: -0.0732 constr: 0.0000 atom: 4 charge: 2.0451 magn: -0.0443 constr: 0.0000 atom: 5 charge: 2.0589 magn: -0.0650 constr: 0.0000 atom: 6 charge: 0.1710 magn: 0.0565 constr: 0.0000 atom: 7 charge: 2.0479 magn: -0.0765 constr: 0.0000 atom: 8 charge: 2.0367 magn: -0.0444 constr: 0.0000 atom: 9 charge: 0.6070 magn: 0.3448 constr: 0.0000 atom: 10 charge: 2.0552 magn: -0.0701 constr: 0.0000 atom: 11 charge: 2.0634 magn: -0.0818 constr: 0.0000 atom: 12 charge: 0.1802 magn: 0.0439 constr: 0.0000 atom: 13 charge: 2.0465 magn: -0.0584 constr: 0.0000 atom: 14 charge: 2.0625 magn: -0.0829 constr: 0.0000 atom: 15 charge: 0.1800 magn: 0.0498 constr: 0.0000 atom: 16 charge: 2.0538 magn: -0.0459 constr: 0.0000 atom: 17 charge: 2.0593 magn: -0.0630 constr: 0.0000 atom: 18 charge: 0.1768 magn: 0.0552 constr: 0.0000 atom: 19 charge: 2.0522 magn: -0.0556 constr: 0.0000 atom: 20 charge: 2.0424 magn: -0.0411 constr: 0.0000 atom: 21 charge: 0.6064 magn: 0.3303 constr: 0.0000 atom: 22 charge: 2.0665 magn: -0.0520 constr: 0.0000 atom: 23 charge: 2.0417 magn: -0.0465 constr: 0.0000 atom: 24 charge: 0.6236 magn: 0.3189 constr: 0.0000 atom: 25 charge: 0.1847 magn: 0.0598 constr: 0.0000 atom: 26 charge: 2.0794 magn: -0.0802 constr: 0.0000 atom: 27 charge: 2.0427 magn: -0.0881 constr: 0.0000 atom: 28 charge: 2.0474 magn: -0.0716 constr: 0.0000 atom: 29 charge: 2.0552 magn: -0.0704 constr: 0.0000 atom: 30 charge: 0.1807 magn: 0.0383 constr: 0.0000 atom: 31 charge: 2.0577 magn: -0.0731 constr: 0.0000 atom: 32 charge: 2.0779 magn: -0.0756 constr: 0.0000 atom: 33 charge: 0.1798 magn: 0.0527 constr: 0.0000 atom: 34 charge: 2.0643 magn: -0.0568 constr: 0.0000 atom: 35 charge: 2.0449 magn: -0.0651 constr: 0.0000 atom: 36 charge: 0.6115 magn: 0.2833 constr: 0.0000 atom: 37 charge: 2.0433 magn: -0.0536 constr: 0.0000 atom: 38 charge: 2.0605 magn: -0.0539 constr: 0.0000 atom: 39 charge: 0.1856 magn: 0.0592 constr: 0.0000 atom: 40 charge: 2.0510 magn: -0.0855 constr: 0.0000 atom: 41 charge: 2.0596 magn: -0.0868 constr: 0.0000 atom: 42 charge: 0.1863 magn: 0.0630 constr: 0.0000 atom: 43 charge: 2.0446 magn: -0.0828 constr: 0.0000 atom: 44 charge: 2.0505 magn: -0.0895 constr: 0.0000 atom: 45 charge: 0.6107 magn: 0.3837 constr: 0.0000 atom: 46 charge: 2.0448 magn: -0.0609 constr: 0.0000 atom: 47 charge: 2.0467 magn: -0.0837 constr: 0.0000 atom: 48 charge: 0.1835 magn: 0.0598 constr: 0.0000 atom: 49 charge: 0.1783 magn: 0.0492 constr: 0.0000 atom: 50 charge: 2.0557 magn: -0.0746 constr: 0.0000 atom: 51 charge: 2.0490 magn: -0.0697 constr: 0.0000 atom: 52 charge: 2.0500 magn: -0.0582 constr: 0.0000 atom: 53 charge: 2.0679 magn: -0.0641 constr: 0.0000 atom: 54 charge: 0.1823 magn: 0.0512 constr: 0.0000 atom: 55 charge: 2.0489 magn: -0.0675 constr: 0.0000 atom: 56 charge: 2.0483 magn: -0.0560 constr: 0.0000 atom: 57 charge: 0.6198 magn: 0.4689 constr: 0.0000 atom: 58 charge: 2.0433 magn: -0.0573 constr: 0.0000 atom: 59 charge: 2.0407 magn: -0.0589 constr: 0.0000 atom: 60 charge: 0.6352 magn: 0.4315 constr: 0.0000 atom: 61 charge: 2.0497 magn: -0.0637 constr: 0.0000 atom: 62 charge: 2.0607 magn: -0.0596 constr: 0.0000 atom: 63 charge: 0.1743 magn: 0.0382 constr: 0.0000 atom: 64 charge: 2.0542 magn: -0.0586 constr: 0.0000 atom: 65 charge: 2.0644 magn: -0.0579 constr: 0.0000 atom: 66 charge: 0.1792 magn: 0.0505 constr: 0.0000 atom: 67 charge: 2.0608 magn: -0.0598 constr: 0.0000 atom: 68 charge: 2.0734 magn: -0.0613 constr: 0.0000 atom: 69 charge: 0.1759 magn: 0.0480 constr: 0.0000 atom: 70 charge: 2.0683 magn: -0.0598 constr: 0.0000 atom: 71 charge: 2.0630 magn: -0.0753 constr: 0.0000 atom: 72 charge: 0.1764 magn: 0.0491 constr: 0.0000 total cpu time spent up to now is 28742.5 secs total energy = -1789.40052848 Ry Harris-Foulkes estimate = -1792.21007183 Ry estimated scf accuracy < 26.30274620 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 31.26 Bohr mag/cell iteration # 22 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-04, avg # of iterations = 8.6 Magnetic moment per site: atom: 1 charge: 0.1803 magn: 0.0344 constr: 0.0000 atom: 2 charge: 2.0666 magn: -0.0466 constr: 0.0000 atom: 3 charge: 2.0453 magn: -0.0762 constr: 0.0000 atom: 4 charge: 2.0423 magn: -0.0461 constr: 0.0000 atom: 5 charge: 2.0528 magn: -0.0631 constr: 0.0000 atom: 6 charge: 0.1710 magn: 0.0528 constr: 0.0000 atom: 7 charge: 2.0579 magn: -0.0738 constr: 0.0000 atom: 8 charge: 2.0545 magn: -0.0527 constr: 0.0000 atom: 9 charge: 0.6305 magn: 0.3811 constr: 0.0000 atom: 10 charge: 2.0596 magn: -0.0669 constr: 0.0000 atom: 11 charge: 2.0644 magn: -0.0796 constr: 0.0000 atom: 12 charge: 0.1755 magn: 0.0374 constr: 0.0000 atom: 13 charge: 2.0469 magn: -0.0551 constr: 0.0000 atom: 14 charge: 2.0600 magn: -0.0815 constr: 0.0000 atom: 15 charge: 0.1773 magn: 0.0455 constr: 0.0000 atom: 16 charge: 2.0478 magn: -0.0537 constr: 0.0000 atom: 17 charge: 2.0648 magn: -0.0611 constr: 0.0000 atom: 18 charge: 0.1713 magn: 0.0493 constr: 0.0000 atom: 19 charge: 2.0372 magn: -0.0554 constr: 0.0000 atom: 20 charge: 2.0523 magn: -0.0470 constr: 0.0000 atom: 21 charge: 0.6318 magn: 0.3664 constr: 0.0000 atom: 22 charge: 2.0391 magn: -0.0636 constr: 0.0000 atom: 23 charge: 2.0545 magn: -0.0540 constr: 0.0000 atom: 24 charge: 0.6105 magn: 0.3277 constr: 0.0000 atom: 25 charge: 0.1787 magn: 0.0558 constr: 0.0000 atom: 26 charge: 2.0816 magn: -0.0758 constr: 0.0000 atom: 27 charge: 2.0507 magn: -0.0857 constr: 0.0000 atom: 28 charge: 2.0511 magn: -0.0708 constr: 0.0000 atom: 29 charge: 2.0623 magn: -0.0677 constr: 0.0000 atom: 30 charge: 0.1775 magn: 0.0335 constr: 0.0000 atom: 31 charge: 2.0594 magn: -0.0714 constr: 0.0000 atom: 32 charge: 2.0377 magn: -0.0818 constr: 0.0000 atom: 33 charge: 0.1717 magn: 0.0456 constr: 0.0000 atom: 34 charge: 2.0613 magn: -0.0593 constr: 0.0000 atom: 35 charge: 2.0725 magn: -0.0685 constr: 0.0000 atom: 36 charge: 0.6006 magn: 0.2980 constr: 0.0000 atom: 37 charge: 2.0559 magn: -0.0606 constr: 0.0000 atom: 38 charge: 2.0670 magn: -0.0543 constr: 0.0000 atom: 39 charge: 0.1796 magn: 0.0559 constr: 0.0000 atom: 40 charge: 2.0501 magn: -0.0838 constr: 0.0000 atom: 41 charge: 2.0427 magn: -0.0912 constr: 0.0000 atom: 42 charge: 0.1696 magn: 0.0495 constr: 0.0000 atom: 43 charge: 2.0591 magn: -0.0824 constr: 0.0000 atom: 44 charge: 2.0695 magn: -0.0849 constr: 0.0000 atom: 45 charge: 0.6254 magn: 0.4028 constr: 0.0000 atom: 46 charge: 2.0587 magn: -0.0564 constr: 0.0000 atom: 47 charge: 2.0602 magn: -0.0841 constr: 0.0000 atom: 48 charge: 0.1785 magn: 0.0562 constr: 0.0000 atom: 49 charge: 0.1721 magn: 0.0432 constr: 0.0000 atom: 50 charge: 2.0575 magn: -0.0714 constr: 0.0000 atom: 51 charge: 2.0637 magn: -0.0663 constr: 0.0000 atom: 52 charge: 2.0493 magn: -0.0589 constr: 0.0000 atom: 53 charge: 2.0537 magn: -0.0637 constr: 0.0000 atom: 54 charge: 0.1851 magn: 0.0508 constr: 0.0000 atom: 55 charge: 2.0408 magn: -0.0723 constr: 0.0000 atom: 56 charge: 2.0494 magn: -0.0700 constr: 0.0000 atom: 57 charge: 0.6307 magn: 0.4896 constr: 0.0000 atom: 58 charge: 2.0512 magn: -0.0549 constr: 0.0000 atom: 59 charge: 2.0630 magn: -0.0581 constr: 0.0000 atom: 60 charge: 0.6206 magn: 0.4283 constr: 0.0000 atom: 61 charge: 2.0553 magn: -0.0629 constr: 0.0000 atom: 62 charge: 2.0543 magn: -0.0609 constr: 0.0000 atom: 63 charge: 0.1778 magn: 0.0356 constr: 0.0000 atom: 64 charge: 2.0458 magn: -0.0614 constr: 0.0000 atom: 65 charge: 2.0563 magn: -0.0593 constr: 0.0000 atom: 66 charge: 0.1755 magn: 0.0459 constr: 0.0000 atom: 67 charge: 2.0531 magn: -0.0564 constr: 0.0000 atom: 68 charge: 2.0589 magn: -0.0592 constr: 0.0000 atom: 69 charge: 0.1726 magn: 0.0433 constr: 0.0000 atom: 70 charge: 2.0618 magn: -0.0578 constr: 0.0000 atom: 71 charge: 2.0664 magn: -0.0714 constr: 0.0000 atom: 72 charge: 0.1697 magn: 0.0432 constr: 0.0000 total cpu time spent up to now is 29764.2 secs total energy = -1790.74513799 Ry Harris-Foulkes estimate = -1791.33666879 Ry estimated scf accuracy < 4.10646669 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 29.72 Bohr mag/cell iteration # 23 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-04, avg # of iterations = 5.5 Magnetic moment per site: atom: 1 charge: 0.1823 magn: 0.0328 constr: 0.0000 atom: 2 charge: 2.0502 magn: -0.0487 constr: 0.0000 atom: 3 charge: 2.0484 magn: -0.0742 constr: 0.0000 atom: 4 charge: 2.0613 magn: -0.0555 constr: 0.0000 atom: 5 charge: 2.0632 magn: -0.0652 constr: 0.0000 atom: 6 charge: 0.1806 magn: 0.0530 constr: 0.0000 atom: 7 charge: 2.0435 magn: -0.0764 constr: 0.0000 atom: 8 charge: 2.0517 magn: -0.0728 constr: 0.0000 atom: 9 charge: 0.6035 magn: 0.3711 constr: 0.0000 atom: 10 charge: 2.0591 magn: -0.0631 constr: 0.0000 atom: 11 charge: 2.0627 magn: -0.0759 constr: 0.0000 atom: 12 charge: 0.1789 magn: 0.0359 constr: 0.0000 atom: 13 charge: 2.0596 magn: -0.0556 constr: 0.0000 atom: 14 charge: 2.0634 magn: -0.0780 constr: 0.0000 atom: 15 charge: 0.1799 magn: 0.0438 constr: 0.0000 atom: 16 charge: 2.0393 magn: -0.0588 constr: 0.0000 atom: 17 charge: 2.0576 magn: -0.0625 constr: 0.0000 atom: 18 charge: 0.1797 magn: 0.0506 constr: 0.0000 atom: 19 charge: 2.0547 magn: -0.0594 constr: 0.0000 atom: 20 charge: 2.0515 magn: -0.0569 constr: 0.0000 atom: 21 charge: 0.5953 magn: 0.3603 constr: 0.0000 atom: 22 charge: 2.0386 magn: -0.0650 constr: 0.0000 atom: 23 charge: 2.0346 magn: -0.0657 constr: 0.0000 atom: 24 charge: 0.6118 magn: 0.3472 constr: 0.0000 atom: 25 charge: 0.1702 magn: 0.0460 constr: 0.0000 atom: 26 charge: 2.0577 magn: -0.0776 constr: 0.0000 atom: 27 charge: 2.0552 magn: -0.0814 constr: 0.0000 atom: 28 charge: 2.0533 magn: -0.0654 constr: 0.0000 atom: 29 charge: 2.0544 magn: -0.0672 constr: 0.0000 atom: 30 charge: 0.1798 magn: 0.0320 constr: 0.0000 atom: 31 charge: 2.0583 magn: -0.0681 constr: 0.0000 atom: 32 charge: 2.0538 magn: -0.0784 constr: 0.0000 atom: 33 charge: 0.1754 magn: 0.0438 constr: 0.0000 atom: 34 charge: 2.0279 magn: -0.0727 constr: 0.0000 atom: 35 charge: 2.0526 magn: -0.0790 constr: 0.0000 atom: 36 charge: 0.6039 magn: 0.3365 constr: 0.0000 atom: 37 charge: 2.0317 magn: -0.0700 constr: 0.0000 atom: 38 charge: 2.0612 magn: -0.0539 constr: 0.0000 atom: 39 charge: 0.1696 magn: 0.0447 constr: 0.0000 atom: 40 charge: 2.0587 magn: -0.0791 constr: 0.0000 atom: 41 charge: 2.0625 magn: -0.0863 constr: 0.0000 atom: 42 charge: 0.1702 magn: 0.0458 constr: 0.0000 atom: 43 charge: 2.0527 magn: -0.0795 constr: 0.0000 atom: 44 charge: 2.0540 magn: -0.0877 constr: 0.0000 atom: 45 charge: 0.6239 magn: 0.4099 constr: 0.0000 atom: 46 charge: 2.0697 magn: -0.0546 constr: 0.0000 atom: 47 charge: 2.0606 magn: -0.0799 constr: 0.0000 atom: 48 charge: 0.1688 magn: 0.0454 constr: 0.0000 atom: 49 charge: 0.1766 magn: 0.0411 constr: 0.0000 atom: 50 charge: 2.0640 magn: -0.0695 constr: 0.0000 atom: 51 charge: 2.0562 magn: -0.0636 constr: 0.0000 atom: 52 charge: 2.0468 magn: -0.0584 constr: 0.0000 atom: 53 charge: 2.0572 magn: -0.0647 constr: 0.0000 atom: 54 charge: 0.1710 magn: 0.0394 constr: 0.0000 atom: 55 charge: 2.0544 magn: -0.0654 constr: 0.0000 atom: 56 charge: 2.0549 magn: -0.0636 constr: 0.0000 atom: 57 charge: 0.6458 magn: 0.5015 constr: 0.0000 atom: 58 charge: 2.0668 magn: -0.0592 constr: 0.0000 atom: 59 charge: 2.0518 magn: -0.0671 constr: 0.0000 atom: 60 charge: 0.6132 magn: 0.4323 constr: 0.0000 atom: 61 charge: 2.0501 magn: -0.0630 constr: 0.0000 atom: 62 charge: 2.0466 magn: -0.0630 constr: 0.0000 atom: 63 charge: 0.1784 magn: 0.0338 constr: 0.0000 atom: 64 charge: 2.0465 magn: -0.0599 constr: 0.0000 atom: 65 charge: 2.0588 magn: -0.0591 constr: 0.0000 atom: 66 charge: 0.1769 magn: 0.0440 constr: 0.0000 atom: 67 charge: 2.0542 magn: -0.0559 constr: 0.0000 atom: 68 charge: 2.0578 magn: -0.0595 constr: 0.0000 atom: 69 charge: 0.1764 magn: 0.0409 constr: 0.0000 atom: 70 charge: 2.0532 magn: -0.0570 constr: 0.0000 atom: 71 charge: 2.0596 magn: -0.0677 constr: 0.0000 atom: 72 charge: 0.1759 magn: 0.0418 constr: 0.0000 total cpu time spent up to now is 30539.4 secs total energy = -1790.84297388 Ry Harris-Foulkes estimate = -1791.30400874 Ry estimated scf accuracy < 2.97010068 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 29.54 Bohr mag/cell iteration # 24 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-04, avg # of iterations = 10.2 Magnetic moment per site: atom: 1 charge: 0.1812 magn: 0.0321 constr: 0.0000 atom: 2 charge: 2.0488 magn: -0.0492 constr: 0.0000 atom: 3 charge: 2.0501 magn: -0.0732 constr: 0.0000 atom: 4 charge: 2.0349 magn: -0.0710 constr: 0.0000 atom: 5 charge: 2.0519 magn: -0.0700 constr: 0.0000 atom: 6 charge: 0.1779 magn: 0.0511 constr: 0.0000 atom: 7 charge: 2.0404 magn: -0.0790 constr: 0.0000 atom: 8 charge: 2.0376 magn: -0.0837 constr: 0.0000 atom: 9 charge: 0.6150 magn: 0.3809 constr: 0.0000 atom: 10 charge: 2.0566 magn: -0.0627 constr: 0.0000 atom: 11 charge: 2.0609 magn: -0.0749 constr: 0.0000 atom: 12 charge: 0.1780 magn: 0.0349 constr: 0.0000 atom: 13 charge: 2.0482 magn: -0.0595 constr: 0.0000 atom: 14 charge: 2.0584 magn: -0.0797 constr: 0.0000 atom: 15 charge: 0.1783 magn: 0.0423 constr: 0.0000 atom: 16 charge: 2.0373 magn: -0.0637 constr: 0.0000 atom: 17 charge: 2.0481 magn: -0.0679 constr: 0.0000 atom: 18 charge: 0.1778 magn: 0.0488 constr: 0.0000 atom: 19 charge: 2.0388 magn: -0.0683 constr: 0.0000 atom: 20 charge: 2.0388 magn: -0.0671 constr: 0.0000 atom: 21 charge: 0.6170 magn: 0.3787 constr: 0.0000 atom: 22 charge: 2.0402 magn: -0.0682 constr: 0.0000 atom: 23 charge: 2.0386 magn: -0.0669 constr: 0.0000 atom: 24 charge: 0.6146 magn: 0.3557 constr: 0.0000 atom: 25 charge: 0.1747 magn: 0.0467 constr: 0.0000 atom: 26 charge: 2.0616 magn: -0.0753 constr: 0.0000 atom: 27 charge: 2.0509 magn: -0.0814 constr: 0.0000 atom: 28 charge: 2.0474 magn: -0.0662 constr: 0.0000 atom: 29 charge: 2.0515 magn: -0.0669 constr: 0.0000 atom: 30 charge: 0.1789 magn: 0.0312 constr: 0.0000 atom: 31 charge: 2.0566 magn: -0.0672 constr: 0.0000 atom: 32 charge: 2.0547 magn: -0.0771 constr: 0.0000 atom: 33 charge: 0.1758 magn: 0.0430 constr: 0.0000 atom: 34 charge: 2.0425 magn: -0.0677 constr: 0.0000 atom: 35 charge: 2.0519 magn: -0.0787 constr: 0.0000 atom: 36 charge: 0.6121 magn: 0.3498 constr: 0.0000 atom: 37 charge: 2.0410 magn: -0.0661 constr: 0.0000 atom: 38 charge: 2.0572 magn: -0.0537 constr: 0.0000 atom: 39 charge: 0.1744 magn: 0.0457 constr: 0.0000 atom: 40 charge: 2.0565 magn: -0.0776 constr: 0.0000 atom: 41 charge: 2.0601 magn: -0.0848 constr: 0.0000 atom: 42 charge: 0.1722 magn: 0.0449 constr: 0.0000 atom: 43 charge: 2.0499 magn: -0.0798 constr: 0.0000 atom: 44 charge: 2.0538 magn: -0.0869 constr: 0.0000 atom: 45 charge: 0.6318 magn: 0.4204 constr: 0.0000 atom: 46 charge: 2.0594 magn: -0.0541 constr: 0.0000 atom: 47 charge: 2.0609 magn: -0.0783 constr: 0.0000 atom: 48 charge: 0.1724 magn: 0.0451 constr: 0.0000 atom: 49 charge: 0.1762 magn: 0.0400 constr: 0.0000 atom: 50 charge: 2.0558 magn: -0.0709 constr: 0.0000 atom: 51 charge: 2.0517 magn: -0.0646 constr: 0.0000 atom: 52 charge: 2.0504 magn: -0.0573 constr: 0.0000 atom: 53 charge: 2.0597 magn: -0.0630 constr: 0.0000 atom: 54 charge: 0.1758 magn: 0.0396 constr: 0.0000 atom: 55 charge: 2.0510 magn: -0.0674 constr: 0.0000 atom: 56 charge: 2.0548 magn: -0.0617 constr: 0.0000 atom: 57 charge: 0.6291 magn: 0.4888 constr: 0.0000 atom: 58 charge: 2.0432 magn: -0.0723 constr: 0.0000 atom: 59 charge: 2.0457 magn: -0.0726 constr: 0.0000 atom: 60 charge: 0.6249 magn: 0.4404 constr: 0.0000 atom: 61 charge: 2.0482 magn: -0.0629 constr: 0.0000 atom: 62 charge: 2.0488 magn: -0.0620 constr: 0.0000 atom: 63 charge: 0.1787 magn: 0.0332 constr: 0.0000 atom: 64 charge: 2.0469 magn: -0.0609 constr: 0.0000 atom: 65 charge: 2.0581 magn: -0.0605 constr: 0.0000 atom: 66 charge: 0.1763 magn: 0.0426 constr: 0.0000 atom: 67 charge: 2.0526 magn: -0.0554 constr: 0.0000 atom: 68 charge: 2.0596 magn: -0.0586 constr: 0.0000 atom: 69 charge: 0.1763 magn: 0.0399 constr: 0.0000 atom: 70 charge: 2.0552 magn: -0.0565 constr: 0.0000 atom: 71 charge: 2.0573 magn: -0.0672 constr: 0.0000 atom: 72 charge: 0.1756 magn: 0.0406 constr: 0.0000 total cpu time spent up to now is 31672.5 secs total energy = -1790.77691124 Ry Harris-Foulkes estimate = -1791.58437685 Ry estimated scf accuracy < 6.56574318 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 32.21 Bohr mag/cell iteration # 25 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-04, avg # of iterations = 1.1 Magnetic moment per site: atom: 1 charge: 0.1715 magn: 0.0294 constr: 0.0000 atom: 2 charge: 2.0454 magn: -0.0506 constr: 0.0000 atom: 3 charge: 2.0452 magn: -0.0711 constr: 0.0000 atom: 4 charge: 2.0304 magn: -0.0777 constr: 0.0000 atom: 5 charge: 2.0493 magn: -0.0697 constr: 0.0000 atom: 6 charge: 0.1810 magn: 0.0506 constr: 0.0000 atom: 7 charge: 2.0367 magn: -0.0785 constr: 0.0000 atom: 8 charge: 2.0255 magn: -0.0980 constr: 0.0000 atom: 9 charge: 0.6216 magn: 0.4035 constr: 0.0000 atom: 10 charge: 2.0530 magn: -0.0605 constr: 0.0000 atom: 11 charge: 2.0549 magn: -0.0730 constr: 0.0000 atom: 12 charge: 0.1707 magn: 0.0315 constr: 0.0000 atom: 13 charge: 2.0427 magn: -0.0596 constr: 0.0000 atom: 14 charge: 2.0534 magn: -0.0782 constr: 0.0000 atom: 15 charge: 0.1727 magn: 0.0371 constr: 0.0000 atom: 16 charge: 2.0308 magn: -0.0673 constr: 0.0000 atom: 17 charge: 2.0406 magn: -0.0691 constr: 0.0000 atom: 18 charge: 0.1736 magn: 0.0432 constr: 0.0000 atom: 19 charge: 2.0422 magn: -0.0679 constr: 0.0000 atom: 20 charge: 2.0426 magn: -0.0702 constr: 0.0000 atom: 21 charge: 0.6170 magn: 0.3980 constr: 0.0000 atom: 22 charge: 2.0398 magn: -0.0682 constr: 0.0000 atom: 23 charge: 2.0383 magn: -0.0708 constr: 0.0000 atom: 24 charge: 0.6228 magn: 0.3879 constr: 0.0000 atom: 25 charge: 0.1787 magn: 0.0454 constr: 0.0000 atom: 26 charge: 2.0593 magn: -0.0727 constr: 0.0000 atom: 27 charge: 2.0578 magn: -0.0795 constr: 0.0000 atom: 28 charge: 2.0447 magn: -0.0651 constr: 0.0000 atom: 29 charge: 2.0505 magn: -0.0665 constr: 0.0000 atom: 30 charge: 0.1697 magn: 0.0287 constr: 0.0000 atom: 31 charge: 2.0535 magn: -0.0651 constr: 0.0000 atom: 32 charge: 2.0571 magn: -0.0749 constr: 0.0000 atom: 33 charge: 0.1731 magn: 0.0379 constr: 0.0000 atom: 34 charge: 2.0377 magn: -0.0744 constr: 0.0000 atom: 35 charge: 2.0482 magn: -0.0899 constr: 0.0000 atom: 36 charge: 0.5928 magn: 0.3474 constr: 0.0000 atom: 37 charge: 2.0334 magn: -0.0732 constr: 0.0000 atom: 38 charge: 2.0566 magn: -0.0552 constr: 0.0000 atom: 39 charge: 0.1771 magn: 0.0437 constr: 0.0000 atom: 40 charge: 2.0564 magn: -0.0735 constr: 0.0000 atom: 41 charge: 2.0624 magn: -0.0812 constr: 0.0000 atom: 42 charge: 0.1735 magn: 0.0410 constr: 0.0000 atom: 43 charge: 2.0440 magn: -0.0812 constr: 0.0000 atom: 44 charge: 2.0500 magn: -0.0877 constr: 0.0000 atom: 45 charge: 0.6146 magn: 0.4237 constr: 0.0000 atom: 46 charge: 2.0675 magn: -0.0529 constr: 0.0000 atom: 47 charge: 2.0619 magn: -0.0743 constr: 0.0000 atom: 48 charge: 0.1755 magn: 0.0430 constr: 0.0000 atom: 49 charge: 0.1777 magn: 0.0382 constr: 0.0000 atom: 50 charge: 2.0512 magn: -0.0684 constr: 0.0000 atom: 51 charge: 2.0463 magn: -0.0633 constr: 0.0000 atom: 52 charge: 2.0579 magn: -0.0573 constr: 0.0000 atom: 53 charge: 2.0734 magn: -0.0615 constr: 0.0000 atom: 54 charge: 0.1782 magn: 0.0379 constr: 0.0000 atom: 55 charge: 2.0712 magn: -0.0668 constr: 0.0000 atom: 56 charge: 2.0630 magn: -0.0698 constr: 0.0000 atom: 57 charge: 0.6169 magn: 0.4791 constr: 0.0000 atom: 58 charge: 2.0331 magn: -0.0790 constr: 0.0000 atom: 59 charge: 2.0370 magn: -0.0814 constr: 0.0000 atom: 60 charge: 0.6138 magn: 0.4348 constr: 0.0000 atom: 61 charge: 2.0492 magn: -0.0640 constr: 0.0000 atom: 62 charge: 2.0542 magn: -0.0636 constr: 0.0000 atom: 63 charge: 0.1802 magn: 0.0324 constr: 0.0000 atom: 64 charge: 2.0628 magn: -0.0622 constr: 0.0000 atom: 65 charge: 2.0738 magn: -0.0623 constr: 0.0000 atom: 66 charge: 0.1778 magn: 0.0403 constr: 0.0000 atom: 67 charge: 2.0623 magn: -0.0548 constr: 0.0000 atom: 68 charge: 2.0760 magn: -0.0574 constr: 0.0000 atom: 69 charge: 0.1777 magn: 0.0377 constr: 0.0000 atom: 70 charge: 2.0681 magn: -0.0564 constr: 0.0000 atom: 71 charge: 2.0608 magn: -0.0650 constr: 0.0000 atom: 72 charge: 0.1781 magn: 0.0386 constr: 0.0000 total cpu time spent up to now is 32324.7 secs total energy = -1790.87769964 Ry Harris-Foulkes estimate = -1791.15570085 Ry estimated scf accuracy < 1.86583220 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 29.69 Bohr mag/cell iteration # 26 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-04, avg # of iterations = 8.2 Magnetic moment per site: atom: 1 charge: 0.1743 magn: 0.0311 constr: 0.0000 atom: 2 charge: 2.0469 magn: -0.0496 constr: 0.0000 atom: 3 charge: 2.0489 magn: -0.0711 constr: 0.0000 atom: 4 charge: 2.0402 magn: -0.0721 constr: 0.0000 atom: 5 charge: 2.0526 magn: -0.0676 constr: 0.0000 atom: 6 charge: 0.1772 magn: 0.0480 constr: 0.0000 atom: 7 charge: 2.0385 magn: -0.0774 constr: 0.0000 atom: 8 charge: 2.0390 magn: -0.0918 constr: 0.0000 atom: 9 charge: 0.6202 magn: 0.4020 constr: 0.0000 atom: 10 charge: 2.0556 magn: -0.0599 constr: 0.0000 atom: 11 charge: 2.0588 magn: -0.0720 constr: 0.0000 atom: 12 charge: 0.1757 magn: 0.0356 constr: 0.0000 atom: 13 charge: 2.0484 magn: -0.0575 constr: 0.0000 atom: 14 charge: 2.0578 magn: -0.0765 constr: 0.0000 atom: 15 charge: 0.1758 magn: 0.0390 constr: 0.0000 atom: 16 charge: 2.0364 magn: -0.0658 constr: 0.0000 atom: 17 charge: 2.0463 magn: -0.0673 constr: 0.0000 atom: 18 charge: 0.1757 magn: 0.0443 constr: 0.0000 atom: 19 charge: 2.0461 magn: -0.0650 constr: 0.0000 atom: 20 charge: 2.0460 magn: -0.0666 constr: 0.0000 atom: 21 charge: 0.6236 magn: 0.4047 constr: 0.0000 atom: 22 charge: 2.0417 magn: -0.0674 constr: 0.0000 atom: 23 charge: 2.0425 magn: -0.0685 constr: 0.0000 atom: 24 charge: 0.6180 magn: 0.3874 constr: 0.0000 atom: 25 charge: 0.1757 magn: 0.0442 constr: 0.0000 atom: 26 charge: 2.0521 magn: -0.0742 constr: 0.0000 atom: 27 charge: 2.0544 magn: -0.0805 constr: 0.0000 atom: 28 charge: 2.0482 magn: -0.0643 constr: 0.0000 atom: 29 charge: 2.0514 magn: -0.0653 constr: 0.0000 atom: 30 charge: 0.1742 magn: 0.0320 constr: 0.0000 atom: 31 charge: 2.0555 magn: -0.0646 constr: 0.0000 atom: 32 charge: 2.0576 magn: -0.0741 constr: 0.0000 atom: 33 charge: 0.1740 magn: 0.0382 constr: 0.0000 atom: 34 charge: 2.0324 magn: -0.0718 constr: 0.0000 atom: 35 charge: 2.0485 magn: -0.0854 constr: 0.0000 atom: 36 charge: 0.6218 magn: 0.3670 constr: 0.0000 atom: 37 charge: 2.0329 magn: -0.0708 constr: 0.0000 atom: 38 charge: 2.0540 magn: -0.0542 constr: 0.0000 atom: 39 charge: 0.1761 magn: 0.0439 constr: 0.0000 atom: 40 charge: 2.0568 magn: -0.0735 constr: 0.0000 atom: 41 charge: 2.0630 magn: -0.0809 constr: 0.0000 atom: 42 charge: 0.1731 magn: 0.0411 constr: 0.0000 atom: 43 charge: 2.0474 magn: -0.0795 constr: 0.0000 atom: 44 charge: 2.0515 magn: -0.0865 constr: 0.0000 atom: 45 charge: 0.6219 magn: 0.4319 constr: 0.0000 atom: 46 charge: 2.0599 magn: -0.0533 constr: 0.0000 atom: 47 charge: 2.0573 magn: -0.0754 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0426 constr: 0.0000 atom: 49 charge: 0.1765 magn: 0.0373 constr: 0.0000 atom: 50 charge: 2.0511 magn: -0.0688 constr: 0.0000 atom: 51 charge: 2.0479 magn: -0.0631 constr: 0.0000 atom: 52 charge: 2.0531 magn: -0.0573 constr: 0.0000 atom: 53 charge: 2.0597 magn: -0.0640 constr: 0.0000 atom: 54 charge: 0.1762 magn: 0.0372 constr: 0.0000 atom: 55 charge: 2.0469 magn: -0.0681 constr: 0.0000 atom: 56 charge: 2.0535 magn: -0.0726 constr: 0.0000 atom: 57 charge: 0.6339 magn: 0.4926 constr: 0.0000 atom: 58 charge: 2.0432 magn: -0.0741 constr: 0.0000 atom: 59 charge: 2.0428 magn: -0.0781 constr: 0.0000 atom: 60 charge: 0.6156 magn: 0.4371 constr: 0.0000 atom: 61 charge: 2.0465 magn: -0.0650 constr: 0.0000 atom: 62 charge: 2.0476 magn: -0.0663 constr: 0.0000 atom: 63 charge: 0.1779 magn: 0.0309 constr: 0.0000 atom: 64 charge: 2.0349 magn: -0.0632 constr: 0.0000 atom: 65 charge: 2.0544 magn: -0.0657 constr: 0.0000 atom: 66 charge: 0.1766 magn: 0.0400 constr: 0.0000 atom: 67 charge: 2.0517 magn: -0.0553 constr: 0.0000 atom: 68 charge: 2.0494 magn: -0.0580 constr: 0.0000 atom: 69 charge: 0.1764 magn: 0.0372 constr: 0.0000 atom: 70 charge: 2.0534 magn: -0.0588 constr: 0.0000 atom: 71 charge: 2.0521 magn: -0.0675 constr: 0.0000 atom: 72 charge: 0.1763 magn: 0.0379 constr: 0.0000 total cpu time spent up to now is 33600.0 secs total energy = -1789.65906132 Ry Harris-Foulkes estimate = -1792.26327007 Ry estimated scf accuracy < 27.74619285 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 32.88 Bohr mag/cell iteration # 27 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-04, avg # of iterations = 9.6 Magnetic moment per site: atom: 1 charge: 0.1747 magn: 0.0299 constr: 0.0000 atom: 2 charge: 2.0487 magn: -0.0502 constr: 0.0000 atom: 3 charge: 2.0492 magn: -0.0702 constr: 0.0000 atom: 4 charge: 2.0381 magn: -0.0766 constr: 0.0000 atom: 5 charge: 2.0509 magn: -0.0686 constr: 0.0000 atom: 6 charge: 0.1767 magn: 0.0460 constr: 0.0000 atom: 7 charge: 2.0385 magn: -0.0776 constr: 0.0000 atom: 8 charge: 2.0386 magn: -0.0969 constr: 0.0000 atom: 9 charge: 0.6195 magn: 0.4095 constr: 0.0000 atom: 10 charge: 2.0544 magn: -0.0581 constr: 0.0000 atom: 11 charge: 2.0578 magn: -0.0697 constr: 0.0000 atom: 12 charge: 0.1754 magn: 0.0338 constr: 0.0000 atom: 13 charge: 2.0453 magn: -0.0586 constr: 0.0000 atom: 14 charge: 2.0567 magn: -0.0748 constr: 0.0000 atom: 15 charge: 0.1757 magn: 0.0373 constr: 0.0000 atom: 16 charge: 2.0352 magn: -0.0697 constr: 0.0000 atom: 17 charge: 2.0457 magn: -0.0681 constr: 0.0000 atom: 18 charge: 0.1755 magn: 0.0427 constr: 0.0000 atom: 19 charge: 2.0435 magn: -0.0684 constr: 0.0000 atom: 20 charge: 2.0404 magn: -0.0756 constr: 0.0000 atom: 21 charge: 0.6219 magn: 0.4115 constr: 0.0000 atom: 22 charge: 2.0443 magn: -0.0684 constr: 0.0000 atom: 23 charge: 2.0402 magn: -0.0749 constr: 0.0000 atom: 24 charge: 0.6175 magn: 0.3984 constr: 0.0000 atom: 25 charge: 0.1770 magn: 0.0429 constr: 0.0000 atom: 26 charge: 2.0546 magn: -0.0719 constr: 0.0000 atom: 27 charge: 2.0515 magn: -0.0797 constr: 0.0000 atom: 28 charge: 2.0469 magn: -0.0641 constr: 0.0000 atom: 29 charge: 2.0518 magn: -0.0651 constr: 0.0000 atom: 30 charge: 0.1746 magn: 0.0306 constr: 0.0000 atom: 31 charge: 2.0554 magn: -0.0626 constr: 0.0000 atom: 32 charge: 2.0590 magn: -0.0718 constr: 0.0000 atom: 33 charge: 0.1747 magn: 0.0368 constr: 0.0000 atom: 34 charge: 2.0359 magn: -0.0738 constr: 0.0000 atom: 35 charge: 2.0431 magn: -0.0946 constr: 0.0000 atom: 36 charge: 0.6111 magn: 0.3670 constr: 0.0000 atom: 37 charge: 2.0343 magn: -0.0727 constr: 0.0000 atom: 38 charge: 2.0526 magn: -0.0547 constr: 0.0000 atom: 39 charge: 0.1774 magn: 0.0426 constr: 0.0000 atom: 40 charge: 2.0557 magn: -0.0708 constr: 0.0000 atom: 41 charge: 2.0616 magn: -0.0786 constr: 0.0000 atom: 42 charge: 0.1743 magn: 0.0393 constr: 0.0000 atom: 43 charge: 2.0483 magn: -0.0784 constr: 0.0000 atom: 44 charge: 2.0550 magn: -0.0843 constr: 0.0000 atom: 45 charge: 0.6223 magn: 0.4376 constr: 0.0000 atom: 46 charge: 2.0582 magn: -0.0526 constr: 0.0000 atom: 47 charge: 2.0561 magn: -0.0742 constr: 0.0000 atom: 48 charge: 0.1755 magn: 0.0411 constr: 0.0000 atom: 49 charge: 0.1764 magn: 0.0357 constr: 0.0000 atom: 50 charge: 2.0491 magn: -0.0676 constr: 0.0000 atom: 51 charge: 2.0458 magn: -0.0629 constr: 0.0000 atom: 52 charge: 2.0526 magn: -0.0573 constr: 0.0000 atom: 53 charge: 2.0614 magn: -0.0619 constr: 0.0000 atom: 54 charge: 0.1774 magn: 0.0360 constr: 0.0000 atom: 55 charge: 2.0477 magn: -0.0708 constr: 0.0000 atom: 56 charge: 2.0460 magn: -0.0807 constr: 0.0000 atom: 57 charge: 0.6205 magn: 0.4812 constr: 0.0000 atom: 58 charge: 2.0424 magn: -0.0750 constr: 0.0000 atom: 59 charge: 2.0409 magn: -0.0824 constr: 0.0000 atom: 60 charge: 0.6269 magn: 0.4487 constr: 0.0000 atom: 61 charge: 2.0459 magn: -0.0639 constr: 0.0000 atom: 62 charge: 2.0482 magn: -0.0657 constr: 0.0000 atom: 63 charge: 0.1776 magn: 0.0299 constr: 0.0000 atom: 64 charge: 2.0421 magn: -0.0633 constr: 0.0000 atom: 65 charge: 2.0562 magn: -0.0659 constr: 0.0000 atom: 66 charge: 0.1764 magn: 0.0383 constr: 0.0000 atom: 67 charge: 2.0518 magn: -0.0538 constr: 0.0000 atom: 68 charge: 2.0575 magn: -0.0559 constr: 0.0000 atom: 69 charge: 0.1765 magn: 0.0357 constr: 0.0000 atom: 70 charge: 2.0547 magn: -0.0572 constr: 0.0000 atom: 71 charge: 2.0535 magn: -0.0653 constr: 0.0000 atom: 72 charge: 0.1762 magn: 0.0363 constr: 0.0000 total cpu time spent up to now is 34719.9 secs total energy = -1791.06775563 Ry Harris-Foulkes estimate = -1791.25143533 Ry estimated scf accuracy < 1.64366431 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 29.28 Bohr mag/cell iteration # 28 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 0.1758 magn: 0.0287 constr: 0.0000 atom: 2 charge: 2.0471 magn: -0.0515 constr: 0.0000 atom: 3 charge: 2.0475 magn: -0.0695 constr: 0.0000 atom: 4 charge: 2.0402 magn: -0.0794 constr: 0.0000 atom: 5 charge: 2.0507 magn: -0.0682 constr: 0.0000 atom: 6 charge: 0.1778 magn: 0.0445 constr: 0.0000 atom: 7 charge: 2.0388 magn: -0.0760 constr: 0.0000 atom: 8 charge: 2.0379 magn: -0.1039 constr: 0.0000 atom: 9 charge: 0.6262 magn: 0.4231 constr: 0.0000 atom: 10 charge: 2.0532 magn: -0.0559 constr: 0.0000 atom: 11 charge: 2.0564 magn: -0.0673 constr: 0.0000 atom: 12 charge: 0.1763 magn: 0.0324 constr: 0.0000 atom: 13 charge: 2.0445 magn: -0.0586 constr: 0.0000 atom: 14 charge: 2.0557 magn: -0.0724 constr: 0.0000 atom: 15 charge: 0.1765 magn: 0.0358 constr: 0.0000 atom: 16 charge: 2.0338 magn: -0.0722 constr: 0.0000 atom: 17 charge: 2.0459 magn: -0.0670 constr: 0.0000 atom: 18 charge: 0.1763 magn: 0.0411 constr: 0.0000 atom: 19 charge: 2.0439 magn: -0.0701 constr: 0.0000 atom: 20 charge: 2.0416 magn: -0.0808 constr: 0.0000 atom: 21 charge: 0.6153 magn: 0.4166 constr: 0.0000 atom: 22 charge: 2.0433 magn: -0.0697 constr: 0.0000 atom: 23 charge: 2.0377 magn: -0.0813 constr: 0.0000 atom: 24 charge: 0.6193 magn: 0.4116 constr: 0.0000 atom: 25 charge: 0.1774 magn: 0.0410 constr: 0.0000 atom: 26 charge: 2.0500 magn: -0.0709 constr: 0.0000 atom: 27 charge: 2.0512 magn: -0.0781 constr: 0.0000 atom: 28 charge: 2.0453 magn: -0.0638 constr: 0.0000 atom: 29 charge: 2.0499 magn: -0.0655 constr: 0.0000 atom: 30 charge: 0.1758 magn: 0.0295 constr: 0.0000 atom: 31 charge: 2.0547 magn: -0.0605 constr: 0.0000 atom: 32 charge: 2.0585 magn: -0.0697 constr: 0.0000 atom: 33 charge: 0.1757 magn: 0.0353 constr: 0.0000 atom: 34 charge: 2.0300 magn: -0.0785 constr: 0.0000 atom: 35 charge: 2.0413 magn: -0.1010 constr: 0.0000 atom: 36 charge: 0.6115 magn: 0.3757 constr: 0.0000 atom: 37 charge: 2.0288 magn: -0.0781 constr: 0.0000 atom: 38 charge: 2.0492 magn: -0.0557 constr: 0.0000 atom: 39 charge: 0.1784 magn: 0.0411 constr: 0.0000 atom: 40 charge: 2.0553 magn: -0.0678 constr: 0.0000 atom: 41 charge: 2.0614 magn: -0.0760 constr: 0.0000 atom: 42 charge: 0.1752 magn: 0.0371 constr: 0.0000 atom: 43 charge: 2.0472 magn: -0.0782 constr: 0.0000 atom: 44 charge: 2.0544 magn: -0.0841 constr: 0.0000 atom: 45 charge: 0.6229 magn: 0.4431 constr: 0.0000 atom: 46 charge: 2.0557 magn: -0.0515 constr: 0.0000 atom: 47 charge: 2.0558 magn: -0.0723 constr: 0.0000 atom: 48 charge: 0.1764 magn: 0.0393 constr: 0.0000 atom: 49 charge: 0.1770 magn: 0.0341 constr: 0.0000 atom: 50 charge: 2.0473 magn: -0.0658 constr: 0.0000 atom: 51 charge: 2.0443 magn: -0.0616 constr: 0.0000 atom: 52 charge: 2.0516 magn: -0.0575 constr: 0.0000 atom: 53 charge: 2.0600 magn: -0.0605 constr: 0.0000 atom: 54 charge: 0.1779 magn: 0.0344 constr: 0.0000 atom: 55 charge: 2.0491 magn: -0.0705 constr: 0.0000 atom: 56 charge: 2.0434 magn: -0.0864 constr: 0.0000 atom: 57 charge: 0.6216 magn: 0.4826 constr: 0.0000 atom: 58 charge: 2.0420 magn: -0.0776 constr: 0.0000 atom: 59 charge: 2.0394 magn: -0.0872 constr: 0.0000 atom: 60 charge: 0.6142 magn: 0.4404 constr: 0.0000 atom: 61 charge: 2.0420 magn: -0.0654 constr: 0.0000 atom: 62 charge: 2.0448 magn: -0.0670 constr: 0.0000 atom: 63 charge: 0.1778 magn: 0.0287 constr: 0.0000 atom: 64 charge: 2.0440 magn: -0.0631 constr: 0.0000 atom: 65 charge: 2.0555 magn: -0.0661 constr: 0.0000 atom: 66 charge: 0.1766 magn: 0.0366 constr: 0.0000 atom: 67 charge: 2.0503 magn: -0.0526 constr: 0.0000 atom: 68 charge: 2.0586 magn: -0.0541 constr: 0.0000 atom: 69 charge: 0.1769 magn: 0.0339 constr: 0.0000 atom: 70 charge: 2.0521 magn: -0.0558 constr: 0.0000 atom: 71 charge: 2.0522 magn: -0.0631 constr: 0.0000 atom: 72 charge: 0.1769 magn: 0.0346 constr: 0.0000 total cpu time spent up to now is 35361.2 secs total energy = -1791.12401246 Ry Harris-Foulkes estimate = -1791.19952689 Ry estimated scf accuracy < 0.94107417 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 29.86 Bohr mag/cell iteration # 29 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 0.1760 magn: 0.0277 constr: 0.0000 atom: 2 charge: 2.0511 magn: -0.0528 constr: 0.0000 atom: 3 charge: 2.0478 magn: -0.0688 constr: 0.0000 atom: 4 charge: 2.0459 magn: -0.0803 constr: 0.0000 atom: 5 charge: 2.0538 magn: -0.0675 constr: 0.0000 atom: 6 charge: 0.1755 magn: 0.0419 constr: 0.0000 atom: 7 charge: 2.0404 magn: -0.0786 constr: 0.0000 atom: 8 charge: 2.0411 magn: -0.1103 constr: 0.0000 atom: 9 charge: 0.6178 magn: 0.4234 constr: 0.0000 atom: 10 charge: 2.0532 magn: -0.0544 constr: 0.0000 atom: 11 charge: 2.0585 magn: -0.0643 constr: 0.0000 atom: 12 charge: 0.1758 magn: 0.0310 constr: 0.0000 atom: 13 charge: 2.0452 magn: -0.0593 constr: 0.0000 atom: 14 charge: 2.0578 magn: -0.0694 constr: 0.0000 atom: 15 charge: 0.1765 magn: 0.0341 constr: 0.0000 atom: 16 charge: 2.0378 magn: -0.0760 constr: 0.0000 atom: 17 charge: 2.0513 magn: -0.0673 constr: 0.0000 atom: 18 charge: 0.1758 magn: 0.0393 constr: 0.0000 atom: 19 charge: 2.0432 magn: -0.0730 constr: 0.0000 atom: 20 charge: 2.0401 magn: -0.0894 constr: 0.0000 atom: 21 charge: 0.6189 magn: 0.4295 constr: 0.0000 atom: 22 charge: 2.0452 magn: -0.0719 constr: 0.0000 atom: 23 charge: 2.0376 magn: -0.0893 constr: 0.0000 atom: 24 charge: 0.6178 magn: 0.4206 constr: 0.0000 atom: 25 charge: 0.1763 magn: 0.0385 constr: 0.0000 atom: 26 charge: 2.0597 magn: -0.0679 constr: 0.0000 atom: 27 charge: 2.0462 magn: -0.0785 constr: 0.0000 atom: 28 charge: 2.0440 magn: -0.0651 constr: 0.0000 atom: 29 charge: 2.0496 magn: -0.0670 constr: 0.0000 atom: 30 charge: 0.1759 magn: 0.0284 constr: 0.0000 atom: 31 charge: 2.0555 magn: -0.0580 constr: 0.0000 atom: 32 charge: 2.0584 magn: -0.0661 constr: 0.0000 atom: 33 charge: 0.1751 magn: 0.0332 constr: 0.0000 atom: 34 charge: 2.0462 magn: -0.0750 constr: 0.0000 atom: 35 charge: 2.0519 magn: -0.1013 constr: 0.0000 atom: 36 charge: 0.6127 magn: 0.3893 constr: 0.0000 atom: 37 charge: 2.0365 magn: -0.0796 constr: 0.0000 atom: 38 charge: 2.0519 magn: -0.0562 constr: 0.0000 atom: 39 charge: 0.1775 magn: 0.0391 constr: 0.0000 atom: 40 charge: 2.0512 magn: -0.0660 constr: 0.0000 atom: 41 charge: 2.0564 magn: -0.0737 constr: 0.0000 atom: 42 charge: 0.1750 magn: 0.0348 constr: 0.0000 atom: 43 charge: 2.0442 magn: -0.0820 constr: 0.0000 atom: 44 charge: 2.0531 magn: -0.0871 constr: 0.0000 atom: 45 charge: 0.6238 magn: 0.4496 constr: 0.0000 atom: 46 charge: 2.0504 magn: -0.0513 constr: 0.0000 atom: 47 charge: 2.0509 magn: -0.0737 constr: 0.0000 atom: 48 charge: 0.1759 magn: 0.0367 constr: 0.0000 atom: 49 charge: 0.1758 magn: 0.0322 constr: 0.0000 atom: 50 charge: 2.0501 magn: -0.0643 constr: 0.0000 atom: 51 charge: 2.0469 magn: -0.0623 constr: 0.0000 atom: 52 charge: 2.0495 magn: -0.0577 constr: 0.0000 atom: 53 charge: 2.0587 magn: -0.0585 constr: 0.0000 atom: 54 charge: 0.1774 magn: 0.0325 constr: 0.0000 atom: 55 charge: 2.0465 magn: -0.0733 constr: 0.0000 atom: 56 charge: 2.0414 magn: -0.0936 constr: 0.0000 atom: 57 charge: 0.6226 magn: 0.4836 constr: 0.0000 atom: 58 charge: 2.0477 magn: -0.0777 constr: 0.0000 atom: 59 charge: 2.0450 magn: -0.0914 constr: 0.0000 atom: 60 charge: 0.6179 magn: 0.4448 constr: 0.0000 atom: 61 charge: 2.0440 magn: -0.0650 constr: 0.0000 atom: 62 charge: 2.0482 magn: -0.0658 constr: 0.0000 atom: 63 charge: 0.1766 magn: 0.0274 constr: 0.0000 atom: 64 charge: 2.0496 magn: -0.0623 constr: 0.0000 atom: 65 charge: 2.0562 magn: -0.0658 constr: 0.0000 atom: 66 charge: 0.1759 magn: 0.0348 constr: 0.0000 atom: 67 charge: 2.0509 magn: -0.0506 constr: 0.0000 atom: 68 charge: 2.0641 magn: -0.0510 constr: 0.0000 atom: 69 charge: 0.1754 magn: 0.0318 constr: 0.0000 atom: 70 charge: 2.0542 magn: -0.0538 constr: 0.0000 atom: 71 charge: 2.0570 magn: -0.0605 constr: 0.0000 atom: 72 charge: 0.1746 magn: 0.0324 constr: 0.0000 total cpu time spent up to now is 35982.1 secs total energy = -1791.13459701 Ry Harris-Foulkes estimate = -1791.21670170 Ry estimated scf accuracy < 0.84147196 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 30.16 Bohr mag/cell iteration # 30 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 0.1748 magn: 0.0261 constr: 0.0000 atom: 2 charge: 2.0553 magn: -0.0536 constr: 0.0000 atom: 3 charge: 2.0476 magn: -0.0676 constr: 0.0000 atom: 4 charge: 2.0432 magn: -0.0866 constr: 0.0000 atom: 5 charge: 2.0570 magn: -0.0659 constr: 0.0000 atom: 6 charge: 0.1745 magn: 0.0391 constr: 0.0000 atom: 7 charge: 2.0417 magn: -0.0797 constr: 0.0000 atom: 8 charge: 2.0339 magn: -0.1256 constr: 0.0000 atom: 9 charge: 0.6137 magn: 0.4358 constr: 0.0000 atom: 10 charge: 2.0546 magn: -0.0517 constr: 0.0000 atom: 11 charge: 2.0587 magn: -0.0605 constr: 0.0000 atom: 12 charge: 0.1745 magn: 0.0288 constr: 0.0000 atom: 13 charge: 2.0481 magn: -0.0590 constr: 0.0000 atom: 14 charge: 2.0579 magn: -0.0662 constr: 0.0000 atom: 15 charge: 0.1755 magn: 0.0317 constr: 0.0000 atom: 16 charge: 2.0398 magn: -0.0796 constr: 0.0000 atom: 17 charge: 2.0503 magn: -0.0691 constr: 0.0000 atom: 18 charge: 0.1742 magn: 0.0366 constr: 0.0000 atom: 19 charge: 2.0440 magn: -0.0775 constr: 0.0000 atom: 20 charge: 2.0441 magn: -0.0978 constr: 0.0000 atom: 21 charge: 0.6260 magn: 0.4467 constr: 0.0000 atom: 22 charge: 2.0457 magn: -0.0734 constr: 0.0000 atom: 23 charge: 2.0406 magn: -0.0981 constr: 0.0000 atom: 24 charge: 0.6209 magn: 0.4370 constr: 0.0000 atom: 25 charge: 0.1757 magn: 0.0358 constr: 0.0000 atom: 26 charge: 2.0639 magn: -0.0644 constr: 0.0000 atom: 27 charge: 2.0478 magn: -0.0766 constr: 0.0000 atom: 28 charge: 2.0497 magn: -0.0633 constr: 0.0000 atom: 29 charge: 2.0556 magn: -0.0661 constr: 0.0000 atom: 30 charge: 0.1751 magn: 0.0265 constr: 0.0000 atom: 31 charge: 2.0561 magn: -0.0545 constr: 0.0000 atom: 32 charge: 2.0591 magn: -0.0617 constr: 0.0000 atom: 33 charge: 0.1745 magn: 0.0305 constr: 0.0000 atom: 34 charge: 2.0426 magn: -0.0805 constr: 0.0000 atom: 35 charge: 2.0453 magn: -0.1161 constr: 0.0000 atom: 36 charge: 0.6097 magn: 0.4010 constr: 0.0000 atom: 37 charge: 2.0345 magn: -0.0877 constr: 0.0000 atom: 38 charge: 2.0585 magn: -0.0565 constr: 0.0000 atom: 39 charge: 0.1760 magn: 0.0366 constr: 0.0000 atom: 40 charge: 2.0521 magn: -0.0622 constr: 0.0000 atom: 41 charge: 2.0570 magn: -0.0697 constr: 0.0000 atom: 42 charge: 0.1751 magn: 0.0318 constr: 0.0000 atom: 43 charge: 2.0443 magn: -0.0853 constr: 0.0000 atom: 44 charge: 2.0538 magn: -0.0887 constr: 0.0000 atom: 45 charge: 0.6244 magn: 0.4579 constr: 0.0000 atom: 46 charge: 2.0601 magn: -0.0500 constr: 0.0000 atom: 47 charge: 2.0534 magn: -0.0716 constr: 0.0000 atom: 48 charge: 0.1754 magn: 0.0339 constr: 0.0000 atom: 49 charge: 0.1747 magn: 0.0298 constr: 0.0000 atom: 50 charge: 2.0527 magn: -0.0621 constr: 0.0000 atom: 51 charge: 2.0487 magn: -0.0622 constr: 0.0000 atom: 52 charge: 2.0487 magn: -0.0580 constr: 0.0000 atom: 53 charge: 2.0606 magn: -0.0560 constr: 0.0000 atom: 54 charge: 0.1756 magn: 0.0298 constr: 0.0000 atom: 55 charge: 2.0482 magn: -0.0776 constr: 0.0000 atom: 56 charge: 2.0449 magn: -0.1028 constr: 0.0000 atom: 57 charge: 0.6213 magn: 0.4819 constr: 0.0000 atom: 58 charge: 2.0431 magn: -0.0840 constr: 0.0000 atom: 59 charge: 2.0416 magn: -0.1009 constr: 0.0000 atom: 60 charge: 0.6177 magn: 0.4475 constr: 0.0000 atom: 61 charge: 2.0465 magn: -0.0650 constr: 0.0000 atom: 62 charge: 2.0505 magn: -0.0653 constr: 0.0000 atom: 63 charge: 0.1750 magn: 0.0257 constr: 0.0000 atom: 64 charge: 2.0505 magn: -0.0634 constr: 0.0000 atom: 65 charge: 2.0594 magn: -0.0652 constr: 0.0000 atom: 66 charge: 0.1755 magn: 0.0326 constr: 0.0000 atom: 67 charge: 2.0527 magn: -0.0486 constr: 0.0000 atom: 68 charge: 2.0665 magn: -0.0478 constr: 0.0000 atom: 69 charge: 0.1742 magn: 0.0293 constr: 0.0000 atom: 70 charge: 2.0574 magn: -0.0514 constr: 0.0000 atom: 71 charge: 2.0602 magn: -0.0566 constr: 0.0000 atom: 72 charge: 0.1731 magn: 0.0298 constr: 0.0000 total cpu time spent up to now is 36598.7 secs total energy = -1791.19224922 Ry Harris-Foulkes estimate = -1791.19834983 Ry estimated scf accuracy < 0.12346162 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 30.39 Bohr mag/cell iteration # 31 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 8.8 Magnetic moment per site: atom: 1 charge: 0.1746 magn: 0.0244 constr: 0.0000 atom: 2 charge: 2.0565 magn: -0.0554 constr: 0.0000 atom: 3 charge: 2.0510 magn: -0.0647 constr: 0.0000 atom: 4 charge: 2.0415 magn: -0.0933 constr: 0.0000 atom: 5 charge: 2.0570 magn: -0.0662 constr: 0.0000 atom: 6 charge: 0.1721 magn: 0.0351 constr: 0.0000 atom: 7 charge: 2.0457 magn: -0.0796 constr: 0.0000 atom: 8 charge: 2.0383 magn: -0.1342 constr: 0.0000 atom: 9 charge: 0.6175 magn: 0.4514 constr: 0.0000 atom: 10 charge: 2.0546 magn: -0.0488 constr: 0.0000 atom: 11 charge: 2.0609 magn: -0.0556 constr: 0.0000 atom: 12 charge: 0.1738 magn: 0.0264 constr: 0.0000 atom: 13 charge: 2.0461 magn: -0.0619 constr: 0.0000 atom: 14 charge: 2.0596 magn: -0.0617 constr: 0.0000 atom: 15 charge: 0.1750 magn: 0.0288 constr: 0.0000 atom: 16 charge: 2.0455 magn: -0.0834 constr: 0.0000 atom: 17 charge: 2.0546 magn: -0.0687 constr: 0.0000 atom: 18 charge: 0.1742 magn: 0.0340 constr: 0.0000 atom: 19 charge: 2.0405 magn: -0.0852 constr: 0.0000 atom: 20 charge: 2.0412 magn: -0.1117 constr: 0.0000 atom: 21 charge: 0.6150 magn: 0.4507 constr: 0.0000 atom: 22 charge: 2.0503 magn: -0.0740 constr: 0.0000 atom: 23 charge: 2.0393 magn: -0.1110 constr: 0.0000 atom: 24 charge: 0.6287 magn: 0.4590 constr: 0.0000 atom: 25 charge: 0.1746 magn: 0.0323 constr: 0.0000 atom: 26 charge: 2.0690 magn: -0.0604 constr: 0.0000 atom: 27 charge: 2.0457 magn: -0.0754 constr: 0.0000 atom: 28 charge: 2.0489 magn: -0.0641 constr: 0.0000 atom: 29 charge: 2.0542 magn: -0.0680 constr: 0.0000 atom: 30 charge: 0.1746 magn: 0.0245 constr: 0.0000 atom: 31 charge: 2.0566 magn: -0.0502 constr: 0.0000 atom: 32 charge: 2.0606 magn: -0.0559 constr: 0.0000 atom: 33 charge: 0.1741 magn: 0.0274 constr: 0.0000 atom: 34 charge: 2.0514 magn: -0.0797 constr: 0.0000 atom: 35 charge: 2.0470 magn: -0.1252 constr: 0.0000 atom: 36 charge: 0.6177 magn: 0.4242 constr: 0.0000 atom: 37 charge: 2.0385 magn: -0.0928 constr: 0.0000 atom: 38 charge: 2.0608 magn: -0.0566 constr: 0.0000 atom: 39 charge: 0.1750 magn: 0.0337 constr: 0.0000 atom: 40 charge: 2.0505 magn: -0.0582 constr: 0.0000 atom: 41 charge: 2.0555 magn: -0.0649 constr: 0.0000 atom: 42 charge: 0.1750 magn: 0.0282 constr: 0.0000 atom: 43 charge: 2.0426 magn: -0.0895 constr: 0.0000 atom: 44 charge: 2.0506 magn: -0.0932 constr: 0.0000 atom: 45 charge: 0.6240 magn: 0.4667 constr: 0.0000 atom: 46 charge: 2.0549 magn: -0.0486 constr: 0.0000 atom: 47 charge: 2.0512 magn: -0.0714 constr: 0.0000 atom: 48 charge: 0.1746 magn: 0.0302 constr: 0.0000 atom: 49 charge: 0.1738 magn: 0.0270 constr: 0.0000 atom: 50 charge: 2.0549 magn: -0.0593 constr: 0.0000 atom: 51 charge: 2.0518 magn: -0.0612 constr: 0.0000 atom: 52 charge: 2.0484 magn: -0.0573 constr: 0.0000 atom: 53 charge: 2.0604 magn: -0.0529 constr: 0.0000 atom: 54 charge: 0.1746 magn: 0.0269 constr: 0.0000 atom: 55 charge: 2.0453 magn: -0.0827 constr: 0.0000 atom: 56 charge: 2.0469 magn: -0.1121 constr: 0.0000 atom: 57 charge: 0.6191 magn: 0.4790 constr: 0.0000 atom: 58 charge: 2.0438 magn: -0.0873 constr: 0.0000 atom: 59 charge: 2.0454 magn: -0.1073 constr: 0.0000 atom: 60 charge: 0.6223 magn: 0.4537 constr: 0.0000 atom: 61 charge: 2.0487 magn: -0.0643 constr: 0.0000 atom: 62 charge: 2.0533 magn: -0.0641 constr: 0.0000 atom: 63 charge: 0.1737 magn: 0.0237 constr: 0.0000 atom: 64 charge: 2.0510 magn: -0.0641 constr: 0.0000 atom: 65 charge: 2.0597 magn: -0.0649 constr: 0.0000 atom: 66 charge: 0.1749 magn: 0.0299 constr: 0.0000 atom: 67 charge: 2.0539 magn: -0.0455 constr: 0.0000 atom: 68 charge: 2.0681 magn: -0.0438 constr: 0.0000 atom: 69 charge: 0.1730 magn: 0.0263 constr: 0.0000 atom: 70 charge: 2.0591 magn: -0.0483 constr: 0.0000 atom: 71 charge: 2.0627 magn: -0.0524 constr: 0.0000 atom: 72 charge: 0.1713 magn: 0.0267 constr: 0.0000 total cpu time spent up to now is 37835.6 secs total energy = -1791.15105955 Ry Harris-Foulkes estimate = -1791.25687497 Ry estimated scf accuracy < 1.02122672 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 29.86 Bohr mag/cell iteration # 32 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 10.5 Magnetic moment per site: atom: 1 charge: 0.1745 magn: 0.0243 constr: 0.0000 atom: 2 charge: 2.0535 magn: -0.0561 constr: 0.0000 atom: 3 charge: 2.0493 magn: -0.0658 constr: 0.0000 atom: 4 charge: 2.0438 magn: -0.0909 constr: 0.0000 atom: 5 charge: 2.0559 magn: -0.0655 constr: 0.0000 atom: 6 charge: 0.1734 magn: 0.0355 constr: 0.0000 atom: 7 charge: 2.0443 magn: -0.0788 constr: 0.0000 atom: 8 charge: 2.0400 magn: -0.1320 constr: 0.0000 atom: 9 charge: 0.6203 magn: 0.4531 constr: 0.0000 atom: 10 charge: 2.0548 magn: -0.0484 constr: 0.0000 atom: 11 charge: 2.0597 magn: -0.0554 constr: 0.0000 atom: 12 charge: 0.1744 magn: 0.0265 constr: 0.0000 atom: 13 charge: 2.0472 magn: -0.0605 constr: 0.0000 atom: 14 charge: 2.0590 magn: -0.0614 constr: 0.0000 atom: 15 charge: 0.1753 magn: 0.0290 constr: 0.0000 atom: 16 charge: 2.0416 magn: -0.0846 constr: 0.0000 atom: 17 charge: 2.0534 magn: -0.0678 constr: 0.0000 atom: 18 charge: 0.1746 magn: 0.0341 constr: 0.0000 atom: 19 charge: 2.0458 magn: -0.0813 constr: 0.0000 atom: 20 charge: 2.0436 magn: -0.1089 constr: 0.0000 atom: 21 charge: 0.6193 magn: 0.4534 constr: 0.0000 atom: 22 charge: 2.0458 magn: -0.0770 constr: 0.0000 atom: 23 charge: 2.0393 magn: -0.1104 constr: 0.0000 atom: 24 charge: 0.6168 magn: 0.4468 constr: 0.0000 atom: 25 charge: 0.1752 magn: 0.0324 constr: 0.0000 atom: 26 charge: 2.0640 magn: -0.0604 constr: 0.0000 atom: 27 charge: 2.0480 magn: -0.0742 constr: 0.0000 atom: 28 charge: 2.0488 magn: -0.0634 constr: 0.0000 atom: 29 charge: 2.0539 magn: -0.0674 constr: 0.0000 atom: 30 charge: 0.1749 magn: 0.0246 constr: 0.0000 atom: 31 charge: 2.0559 magn: -0.0504 constr: 0.0000 atom: 32 charge: 2.0608 magn: -0.0559 constr: 0.0000 atom: 33 charge: 0.1744 magn: 0.0275 constr: 0.0000 atom: 34 charge: 2.0443 magn: -0.0816 constr: 0.0000 atom: 35 charge: 2.0472 magn: -0.1239 constr: 0.0000 atom: 36 charge: 0.6146 magn: 0.4201 constr: 0.0000 atom: 37 charge: 2.0364 magn: -0.0923 constr: 0.0000 atom: 38 charge: 2.0586 magn: -0.0562 constr: 0.0000 atom: 39 charge: 0.1757 magn: 0.0339 constr: 0.0000 atom: 40 charge: 2.0525 magn: -0.0576 constr: 0.0000 atom: 41 charge: 2.0582 magn: -0.0643 constr: 0.0000 atom: 42 charge: 0.1754 magn: 0.0283 constr: 0.0000 atom: 43 charge: 2.0467 magn: -0.0863 constr: 0.0000 atom: 44 charge: 2.0538 magn: -0.0906 constr: 0.0000 atom: 45 charge: 0.6240 magn: 0.4663 constr: 0.0000 atom: 46 charge: 2.0550 magn: -0.0480 constr: 0.0000 atom: 47 charge: 2.0525 magn: -0.0703 constr: 0.0000 atom: 48 charge: 0.1750 magn: 0.0304 constr: 0.0000 atom: 49 charge: 0.1745 magn: 0.0272 constr: 0.0000 atom: 50 charge: 2.0531 magn: -0.0589 constr: 0.0000 atom: 51 charge: 2.0497 magn: -0.0606 constr: 0.0000 atom: 52 charge: 2.0491 magn: -0.0569 constr: 0.0000 atom: 53 charge: 2.0604 magn: -0.0528 constr: 0.0000 atom: 54 charge: 0.1750 magn: 0.0269 constr: 0.0000 atom: 55 charge: 2.0476 magn: -0.0805 constr: 0.0000 atom: 56 charge: 2.0454 magn: -0.1121 constr: 0.0000 atom: 57 charge: 0.6209 magn: 0.4806 constr: 0.0000 atom: 58 charge: 2.0440 magn: -0.0864 constr: 0.0000 atom: 59 charge: 2.0429 magn: -0.1073 constr: 0.0000 atom: 60 charge: 0.6196 magn: 0.4515 constr: 0.0000 atom: 61 charge: 2.0470 magn: -0.0643 constr: 0.0000 atom: 62 charge: 2.0504 magn: -0.0645 constr: 0.0000 atom: 63 charge: 0.1744 magn: 0.0238 constr: 0.0000 atom: 64 charge: 2.0481 magn: -0.0638 constr: 0.0000 atom: 65 charge: 2.0577 magn: -0.0649 constr: 0.0000 atom: 66 charge: 0.1752 magn: 0.0299 constr: 0.0000 atom: 67 charge: 2.0531 magn: -0.0453 constr: 0.0000 atom: 68 charge: 2.0646 magn: -0.0443 constr: 0.0000 atom: 69 charge: 0.1738 magn: 0.0264 constr: 0.0000 atom: 70 charge: 2.0570 magn: -0.0483 constr: 0.0000 atom: 71 charge: 2.0597 magn: -0.0525 constr: 0.0000 atom: 72 charge: 0.1727 magn: 0.0269 constr: 0.0000 total cpu time spent up to now is 39020.2 secs total energy = -1791.14845019 Ry Harris-Foulkes estimate = -1791.28107860 Ry estimated scf accuracy < 1.40568796 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 29.41 Bohr mag/cell iteration # 33 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 7.4 Magnetic moment per site: atom: 1 charge: 0.1744 magn: 0.0231 constr: 0.0000 atom: 2 charge: 2.0505 magn: -0.0568 constr: 0.0000 atom: 3 charge: 2.0477 magn: -0.0652 constr: 0.0000 atom: 4 charge: 2.0410 magn: -0.0937 constr: 0.0000 atom: 5 charge: 2.0519 magn: -0.0652 constr: 0.0000 atom: 6 charge: 0.1752 magn: 0.0341 constr: 0.0000 atom: 7 charge: 2.0408 magn: -0.0793 constr: 0.0000 atom: 8 charge: 2.0403 magn: -0.1365 constr: 0.0000 atom: 9 charge: 0.6209 magn: 0.4584 constr: 0.0000 atom: 10 charge: 2.0547 magn: -0.0461 constr: 0.0000 atom: 11 charge: 2.0574 magn: -0.0527 constr: 0.0000 atom: 12 charge: 0.1745 magn: 0.0249 constr: 0.0000 atom: 13 charge: 2.0456 magn: -0.0609 constr: 0.0000 atom: 14 charge: 2.0568 magn: -0.0589 constr: 0.0000 atom: 15 charge: 0.1753 magn: 0.0271 constr: 0.0000 atom: 16 charge: 2.0369 magn: -0.0881 constr: 0.0000 atom: 17 charge: 2.0489 magn: -0.0686 constr: 0.0000 atom: 18 charge: 0.1752 magn: 0.0327 constr: 0.0000 atom: 19 charge: 2.0437 magn: -0.0836 constr: 0.0000 atom: 20 charge: 2.0418 magn: -0.1145 constr: 0.0000 atom: 21 charge: 0.6215 magn: 0.4596 constr: 0.0000 atom: 22 charge: 2.0443 magn: -0.0780 constr: 0.0000 atom: 23 charge: 2.0417 magn: -0.1141 constr: 0.0000 atom: 24 charge: 0.6210 magn: 0.4553 constr: 0.0000 atom: 25 charge: 0.1757 magn: 0.0306 constr: 0.0000 atom: 26 charge: 2.0573 magn: -0.0584 constr: 0.0000 atom: 27 charge: 2.0502 magn: -0.0714 constr: 0.0000 atom: 28 charge: 2.0455 magn: -0.0634 constr: 0.0000 atom: 29 charge: 2.0510 magn: -0.0676 constr: 0.0000 atom: 30 charge: 0.1746 magn: 0.0232 constr: 0.0000 atom: 31 charge: 2.0547 magn: -0.0478 constr: 0.0000 atom: 32 charge: 2.0583 magn: -0.0525 constr: 0.0000 atom: 33 charge: 0.1745 magn: 0.0258 constr: 0.0000 atom: 34 charge: 2.0409 magn: -0.0829 constr: 0.0000 atom: 35 charge: 2.0502 magn: -0.1272 constr: 0.0000 atom: 36 charge: 0.6155 magn: 0.4271 constr: 0.0000 atom: 37 charge: 2.0363 magn: -0.0943 constr: 0.0000 atom: 38 charge: 2.0530 magn: -0.0565 constr: 0.0000 atom: 39 charge: 0.1768 magn: 0.0328 constr: 0.0000 atom: 40 charge: 2.0540 magn: -0.0543 constr: 0.0000 atom: 41 charge: 2.0599 magn: -0.0601 constr: 0.0000 atom: 42 charge: 0.1751 magn: 0.0261 constr: 0.0000 atom: 43 charge: 2.0476 magn: -0.0867 constr: 0.0000 atom: 44 charge: 2.0540 magn: -0.0912 constr: 0.0000 atom: 45 charge: 0.6256 magn: 0.4716 constr: 0.0000 atom: 46 charge: 2.0519 magn: -0.0460 constr: 0.0000 atom: 47 charge: 2.0533 magn: -0.0692 constr: 0.0000 atom: 48 charge: 0.1750 magn: 0.0284 constr: 0.0000 atom: 49 charge: 0.1753 magn: 0.0256 constr: 0.0000 atom: 50 charge: 2.0503 magn: -0.0568 constr: 0.0000 atom: 51 charge: 2.0469 magn: -0.0600 constr: 0.0000 atom: 52 charge: 2.0514 magn: -0.0551 constr: 0.0000 atom: 53 charge: 2.0600 magn: -0.0505 constr: 0.0000 atom: 54 charge: 0.1759 magn: 0.0254 constr: 0.0000 atom: 55 charge: 2.0474 magn: -0.0828 constr: 0.0000 atom: 56 charge: 2.0455 magn: -0.1169 constr: 0.0000 atom: 57 charge: 0.6192 magn: 0.4773 constr: 0.0000 atom: 58 charge: 2.0447 magn: -0.0867 constr: 0.0000 atom: 59 charge: 2.0436 magn: -0.1104 constr: 0.0000 atom: 60 charge: 0.6187 magn: 0.4529 constr: 0.0000 atom: 61 charge: 2.0459 magn: -0.0633 constr: 0.0000 atom: 62 charge: 2.0473 magn: -0.0639 constr: 0.0000 atom: 63 charge: 0.1758 magn: 0.0230 constr: 0.0000 atom: 64 charge: 2.0448 magn: -0.0644 constr: 0.0000 atom: 65 charge: 2.0561 magn: -0.0644 constr: 0.0000 atom: 66 charge: 0.1755 magn: 0.0284 constr: 0.0000 atom: 67 charge: 2.0525 magn: -0.0428 constr: 0.0000 atom: 68 charge: 2.0602 magn: -0.0430 constr: 0.0000 atom: 69 charge: 0.1751 magn: 0.0249 constr: 0.0000 atom: 70 charge: 2.0541 magn: -0.0463 constr: 0.0000 atom: 71 charge: 2.0557 magn: -0.0500 constr: 0.0000 atom: 72 charge: 0.1744 magn: 0.0255 constr: 0.0000 total cpu time spent up to now is 39890.5 secs total energy = -1791.22315513 Ry Harris-Foulkes estimate = -1791.22867821 Ry estimated scf accuracy < 0.08518588 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 30.06 Bohr mag/cell iteration # 34 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 0.1746 magn: 0.0221 constr: 0.0000 atom: 2 charge: 2.0506 magn: -0.0573 constr: 0.0000 atom: 3 charge: 2.0477 magn: -0.0646 constr: 0.0000 atom: 4 charge: 2.0434 magn: -0.0941 constr: 0.0000 atom: 5 charge: 2.0528 magn: -0.0642 constr: 0.0000 atom: 6 charge: 0.1758 magn: 0.0327 constr: 0.0000 atom: 7 charge: 2.0415 magn: -0.0787 constr: 0.0000 atom: 8 charge: 2.0413 magn: -0.1403 constr: 0.0000 atom: 9 charge: 0.6202 magn: 0.4631 constr: 0.0000 atom: 10 charge: 2.0549 magn: -0.0440 constr: 0.0000 atom: 11 charge: 2.0580 magn: -0.0499 constr: 0.0000 atom: 12 charge: 0.1746 magn: 0.0237 constr: 0.0000 atom: 13 charge: 2.0470 magn: -0.0603 constr: 0.0000 atom: 14 charge: 2.0574 magn: -0.0561 constr: 0.0000 atom: 15 charge: 0.1756 magn: 0.0257 constr: 0.0000 atom: 16 charge: 2.0384 magn: -0.0895 constr: 0.0000 atom: 17 charge: 2.0507 magn: -0.0676 constr: 0.0000 atom: 18 charge: 0.1756 magn: 0.0314 constr: 0.0000 atom: 19 charge: 2.0447 magn: -0.0840 constr: 0.0000 atom: 20 charge: 2.0408 magn: -0.1205 constr: 0.0000 atom: 21 charge: 0.6205 magn: 0.4641 constr: 0.0000 atom: 22 charge: 2.0451 magn: -0.0779 constr: 0.0000 atom: 23 charge: 2.0396 magn: -0.1201 constr: 0.0000 atom: 24 charge: 0.6215 magn: 0.4613 constr: 0.0000 atom: 25 charge: 0.1753 magn: 0.0288 constr: 0.0000 atom: 26 charge: 2.0574 magn: -0.0561 constr: 0.0000 atom: 27 charge: 2.0501 magn: -0.0691 constr: 0.0000 atom: 28 charge: 2.0459 magn: -0.0627 constr: 0.0000 atom: 29 charge: 2.0509 magn: -0.0674 constr: 0.0000 atom: 30 charge: 0.1746 magn: 0.0222 constr: 0.0000 atom: 31 charge: 2.0550 magn: -0.0453 constr: 0.0000 atom: 32 charge: 2.0574 magn: -0.0495 constr: 0.0000 atom: 33 charge: 0.1745 magn: 0.0241 constr: 0.0000 atom: 34 charge: 2.0396 magn: -0.0849 constr: 0.0000 atom: 35 charge: 2.0493 magn: -0.1319 constr: 0.0000 atom: 36 charge: 0.6147 magn: 0.4317 constr: 0.0000 atom: 37 charge: 2.0347 magn: -0.0979 constr: 0.0000 atom: 38 charge: 2.0531 magn: -0.0566 constr: 0.0000 atom: 39 charge: 0.1765 magn: 0.0315 constr: 0.0000 atom: 40 charge: 2.0537 magn: -0.0515 constr: 0.0000 atom: 41 charge: 2.0594 magn: -0.0568 constr: 0.0000 atom: 42 charge: 0.1748 magn: 0.0242 constr: 0.0000 atom: 43 charge: 2.0456 magn: -0.0887 constr: 0.0000 atom: 44 charge: 2.0526 magn: -0.0925 constr: 0.0000 atom: 45 charge: 0.6273 magn: 0.4766 constr: 0.0000 atom: 46 charge: 2.0515 magn: -0.0441 constr: 0.0000 atom: 47 charge: 2.0529 magn: -0.0688 constr: 0.0000 atom: 48 charge: 0.1744 magn: 0.0266 constr: 0.0000 atom: 49 charge: 0.1755 magn: 0.0243 constr: 0.0000 atom: 50 charge: 2.0512 magn: -0.0545 constr: 0.0000 atom: 51 charge: 2.0482 magn: -0.0589 constr: 0.0000 atom: 52 charge: 2.0501 magn: -0.0547 constr: 0.0000 atom: 53 charge: 2.0589 magn: -0.0488 constr: 0.0000 atom: 54 charge: 0.1756 magn: 0.0239 constr: 0.0000 atom: 55 charge: 2.0478 magn: -0.0837 constr: 0.0000 atom: 56 charge: 2.0466 magn: -0.1211 constr: 0.0000 atom: 57 charge: 0.6233 magn: 0.4794 constr: 0.0000 atom: 58 charge: 2.0456 magn: -0.0876 constr: 0.0000 atom: 59 charge: 2.0437 magn: -0.1144 constr: 0.0000 atom: 60 charge: 0.6179 magn: 0.4540 constr: 0.0000 atom: 61 charge: 2.0454 magn: -0.0633 constr: 0.0000 atom: 62 charge: 2.0476 magn: -0.0631 constr: 0.0000 atom: 63 charge: 0.1759 magn: 0.0221 constr: 0.0000 atom: 64 charge: 2.0454 magn: -0.0637 constr: 0.0000 atom: 65 charge: 2.0556 magn: -0.0638 constr: 0.0000 atom: 66 charge: 0.1756 magn: 0.0271 constr: 0.0000 atom: 67 charge: 2.0519 magn: -0.0410 constr: 0.0000 atom: 68 charge: 2.0593 magn: -0.0414 constr: 0.0000 atom: 69 charge: 0.1752 magn: 0.0235 constr: 0.0000 atom: 70 charge: 2.0536 magn: -0.0443 constr: 0.0000 atom: 71 charge: 2.0561 magn: -0.0475 constr: 0.0000 atom: 72 charge: 0.1746 magn: 0.0240 constr: 0.0000 total cpu time spent up to now is 40554.6 secs total energy = -1791.22644667 Ry Harris-Foulkes estimate = -1791.23069250 Ry estimated scf accuracy < 0.06998927 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 29.86 Bohr mag/cell iteration # 35 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 8.5 Magnetic moment per site: atom: 1 charge: 0.1743 magn: 0.0208 constr: 0.0000 atom: 2 charge: 2.0509 magn: -0.0576 constr: 0.0000 atom: 3 charge: 2.0476 magn: -0.0637 constr: 0.0000 atom: 4 charge: 2.0434 magn: -0.0957 constr: 0.0000 atom: 5 charge: 2.0532 magn: -0.0628 constr: 0.0000 atom: 6 charge: 0.1762 magn: 0.0308 constr: 0.0000 atom: 7 charge: 2.0417 magn: -0.0782 constr: 0.0000 atom: 8 charge: 2.0392 magn: -0.1465 constr: 0.0000 atom: 9 charge: 0.6219 magn: 0.4701 constr: 0.0000 atom: 10 charge: 2.0549 magn: -0.0411 constr: 0.0000 atom: 11 charge: 2.0578 magn: -0.0465 constr: 0.0000 atom: 12 charge: 0.1742 magn: 0.0216 constr: 0.0000 atom: 13 charge: 2.0477 magn: -0.0590 constr: 0.0000 atom: 14 charge: 2.0571 magn: -0.0528 constr: 0.0000 atom: 15 charge: 0.1753 magn: 0.0236 constr: 0.0000 atom: 16 charge: 2.0385 magn: -0.0921 constr: 0.0000 atom: 17 charge: 2.0508 magn: -0.0667 constr: 0.0000 atom: 18 charge: 0.1756 magn: 0.0297 constr: 0.0000 atom: 19 charge: 2.0455 magn: -0.0845 constr: 0.0000 atom: 20 charge: 2.0416 magn: -0.1268 constr: 0.0000 atom: 21 charge: 0.6225 magn: 0.4714 constr: 0.0000 atom: 22 charge: 2.0450 magn: -0.0786 constr: 0.0000 atom: 23 charge: 2.0387 magn: -0.1268 constr: 0.0000 atom: 24 charge: 0.6212 magn: 0.4671 constr: 0.0000 atom: 25 charge: 0.1754 magn: 0.0266 constr: 0.0000 atom: 26 charge: 2.0573 magn: -0.0530 constr: 0.0000 atom: 27 charge: 2.0505 magn: -0.0660 constr: 0.0000 atom: 28 charge: 2.0459 magn: -0.0619 constr: 0.0000 atom: 29 charge: 2.0511 magn: -0.0672 constr: 0.0000 atom: 30 charge: 0.1740 magn: 0.0204 constr: 0.0000 atom: 31 charge: 2.0550 magn: -0.0422 constr: 0.0000 atom: 32 charge: 2.0570 magn: -0.0456 constr: 0.0000 atom: 33 charge: 0.1744 magn: 0.0221 constr: 0.0000 atom: 34 charge: 2.0413 magn: -0.0844 constr: 0.0000 atom: 35 charge: 2.0485 magn: -0.1376 constr: 0.0000 atom: 36 charge: 0.6170 magn: 0.4412 constr: 0.0000 atom: 37 charge: 2.0341 magn: -0.1012 constr: 0.0000 atom: 38 charge: 2.0538 magn: -0.0556 constr: 0.0000 atom: 39 charge: 0.1765 magn: 0.0298 constr: 0.0000 atom: 40 charge: 2.0541 magn: -0.0476 constr: 0.0000 atom: 41 charge: 2.0592 magn: -0.0523 constr: 0.0000 atom: 42 charge: 0.1747 magn: 0.0218 constr: 0.0000 atom: 43 charge: 2.0469 magn: -0.0881 constr: 0.0000 atom: 44 charge: 2.0544 magn: -0.0917 constr: 0.0000 atom: 45 charge: 0.6243 magn: 0.4785 constr: 0.0000 atom: 46 charge: 2.0519 magn: -0.0415 constr: 0.0000 atom: 47 charge: 2.0534 magn: -0.0675 constr: 0.0000 atom: 48 charge: 0.1743 magn: 0.0244 constr: 0.0000 atom: 49 charge: 0.1758 magn: 0.0225 constr: 0.0000 atom: 50 charge: 2.0509 magn: -0.0517 constr: 0.0000 atom: 51 charge: 2.0483 magn: -0.0576 constr: 0.0000 atom: 52 charge: 2.0507 magn: -0.0531 constr: 0.0000 atom: 53 charge: 2.0601 magn: -0.0461 constr: 0.0000 atom: 54 charge: 0.1758 magn: 0.0221 constr: 0.0000 atom: 55 charge: 2.0482 magn: -0.0875 constr: 0.0000 atom: 56 charge: 2.0467 magn: -0.1272 constr: 0.0000 atom: 57 charge: 0.6173 magn: 0.4720 constr: 0.0000 atom: 58 charge: 2.0437 magn: -0.0897 constr: 0.0000 atom: 59 charge: 2.0423 magn: -0.1198 constr: 0.0000 atom: 60 charge: 0.6156 magn: 0.4538 constr: 0.0000 atom: 61 charge: 2.0451 magn: -0.0628 constr: 0.0000 atom: 62 charge: 2.0481 magn: -0.0619 constr: 0.0000 atom: 63 charge: 0.1764 magn: 0.0211 constr: 0.0000 atom: 64 charge: 2.0473 magn: -0.0643 constr: 0.0000 atom: 65 charge: 2.0570 magn: -0.0631 constr: 0.0000 atom: 66 charge: 0.1757 magn: 0.0254 constr: 0.0000 atom: 67 charge: 2.0526 magn: -0.0384 constr: 0.0000 atom: 68 charge: 2.0617 magn: -0.0394 constr: 0.0000 atom: 69 charge: 0.1756 magn: 0.0217 constr: 0.0000 atom: 70 charge: 2.0547 magn: -0.0417 constr: 0.0000 atom: 71 charge: 2.0567 magn: -0.0441 constr: 0.0000 atom: 72 charge: 0.1751 magn: 0.0222 constr: 0.0000 total cpu time spent up to now is 41266.2 secs total energy = -1791.23263017 Ry Harris-Foulkes estimate = -1791.23689944 Ry estimated scf accuracy < 0.09595551 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 29.72 Bohr mag/cell iteration # 36 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.76E-05, avg # of iterations = 16.2 Magnetic moment per site: atom: 1 charge: 0.1741 magn: 0.0194 constr: 0.0000 atom: 2 charge: 2.0509 magn: -0.0578 constr: 0.0000 atom: 3 charge: 2.0483 magn: -0.0622 constr: 0.0000 atom: 4 charge: 2.0414 magn: -0.0987 constr: 0.0000 atom: 5 charge: 2.0522 magn: -0.0624 constr: 0.0000 atom: 6 charge: 0.1764 magn: 0.0286 constr: 0.0000 atom: 7 charge: 2.0401 magn: -0.0794 constr: 0.0000 atom: 8 charge: 2.0390 magn: -0.1529 constr: 0.0000 atom: 9 charge: 0.6222 magn: 0.4768 constr: 0.0000 atom: 10 charge: 2.0551 magn: -0.0377 constr: 0.0000 atom: 11 charge: 2.0582 magn: -0.0422 constr: 0.0000 atom: 12 charge: 0.1744 magn: 0.0196 constr: 0.0000 atom: 13 charge: 2.0473 magn: -0.0584 constr: 0.0000 atom: 14 charge: 2.0571 magn: -0.0488 constr: 0.0000 atom: 15 charge: 0.1752 magn: 0.0213 constr: 0.0000 atom: 16 charge: 2.0383 magn: -0.0959 constr: 0.0000 atom: 17 charge: 2.0507 magn: -0.0658 constr: 0.0000 atom: 18 charge: 0.1757 magn: 0.0278 constr: 0.0000 atom: 19 charge: 2.0453 magn: -0.0862 constr: 0.0000 atom: 20 charge: 2.0427 magn: -0.1344 constr: 0.0000 atom: 21 charge: 0.6221 magn: 0.4775 constr: 0.0000 atom: 22 charge: 2.0451 magn: -0.0791 constr: 0.0000 atom: 23 charge: 2.0400 magn: -0.1335 constr: 0.0000 atom: 24 charge: 0.6227 magn: 0.4758 constr: 0.0000 atom: 25 charge: 0.1753 magn: 0.0241 constr: 0.0000 atom: 26 charge: 2.0564 magn: -0.0496 constr: 0.0000 atom: 27 charge: 2.0511 magn: -0.0621 constr: 0.0000 atom: 28 charge: 2.0468 magn: -0.0607 constr: 0.0000 atom: 29 charge: 2.0520 magn: -0.0664 constr: 0.0000 atom: 30 charge: 0.1739 magn: 0.0188 constr: 0.0000 atom: 31 charge: 2.0550 magn: -0.0384 constr: 0.0000 atom: 32 charge: 2.0571 magn: -0.0409 constr: 0.0000 atom: 33 charge: 0.1745 magn: 0.0198 constr: 0.0000 atom: 34 charge: 2.0381 magn: -0.0870 constr: 0.0000 atom: 35 charge: 2.0476 magn: -0.1440 constr: 0.0000 atom: 36 charge: 0.6196 magn: 0.4509 constr: 0.0000 atom: 37 charge: 2.0334 magn: -0.1051 constr: 0.0000 atom: 38 charge: 2.0549 magn: -0.0547 constr: 0.0000 atom: 39 charge: 0.1764 magn: 0.0280 constr: 0.0000 atom: 40 charge: 2.0546 magn: -0.0428 constr: 0.0000 atom: 41 charge: 2.0597 magn: -0.0470 constr: 0.0000 atom: 42 charge: 0.1747 magn: 0.0191 constr: 0.0000 atom: 43 charge: 2.0481 magn: -0.0874 constr: 0.0000 atom: 44 charge: 2.0554 magn: -0.0907 constr: 0.0000 atom: 45 charge: 0.6253 magn: 0.4844 constr: 0.0000 atom: 46 charge: 2.0525 magn: -0.0382 constr: 0.0000 atom: 47 charge: 2.0541 magn: -0.0656 constr: 0.0000 atom: 48 charge: 0.1741 magn: 0.0218 constr: 0.0000 atom: 49 charge: 0.1758 magn: 0.0204 constr: 0.0000 atom: 50 charge: 2.0501 magn: -0.0488 constr: 0.0000 atom: 51 charge: 2.0478 magn: -0.0569 constr: 0.0000 atom: 52 charge: 2.0501 magn: -0.0520 constr: 0.0000 atom: 53 charge: 2.0588 magn: -0.0433 constr: 0.0000 atom: 54 charge: 0.1755 magn: 0.0199 constr: 0.0000 atom: 55 charge: 2.0468 magn: -0.0895 constr: 0.0000 atom: 56 charge: 2.0474 magn: -0.1338 constr: 0.0000 atom: 57 charge: 0.6214 magn: 0.4733 constr: 0.0000 atom: 58 charge: 2.0419 magn: -0.0920 constr: 0.0000 atom: 59 charge: 2.0420 magn: -0.1255 constr: 0.0000 atom: 60 charge: 0.6189 magn: 0.4584 constr: 0.0000 atom: 61 charge: 2.0446 magn: -0.0625 constr: 0.0000 atom: 62 charge: 2.0479 magn: -0.0609 constr: 0.0000 atom: 63 charge: 0.1765 magn: 0.0199 constr: 0.0000 atom: 64 charge: 2.0429 magn: -0.0647 constr: 0.0000 atom: 65 charge: 2.0554 magn: -0.0623 constr: 0.0000 atom: 66 charge: 0.1757 magn: 0.0234 constr: 0.0000 atom: 67 charge: 2.0514 magn: -0.0356 constr: 0.0000 atom: 68 charge: 2.0577 magn: -0.0372 constr: 0.0000 atom: 69 charge: 0.1756 magn: 0.0195 constr: 0.0000 atom: 70 charge: 2.0534 magn: -0.0391 constr: 0.0000 atom: 71 charge: 2.0552 magn: -0.0406 constr: 0.0000 atom: 72 charge: 0.1752 magn: 0.0200 constr: 0.0000 total cpu time spent up to now is 42174.3 secs total energy = -1791.23048634 Ry Harris-Foulkes estimate = -1791.24336006 Ry estimated scf accuracy < 0.19060084 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 29.71 Bohr mag/cell iteration # 37 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.76E-05, avg # of iterations = 10.8 Magnetic moment per site: atom: 1 charge: 0.1742 magn: 0.0183 constr: 0.0000 atom: 2 charge: 2.0514 magn: -0.0580 constr: 0.0000 atom: 3 charge: 2.0481 magn: -0.0615 constr: 0.0000 atom: 4 charge: 2.0430 magn: -0.0991 constr: 0.0000 atom: 5 charge: 2.0533 magn: -0.0608 constr: 0.0000 atom: 6 charge: 0.1761 magn: 0.0269 constr: 0.0000 atom: 7 charge: 2.0419 magn: -0.0783 constr: 0.0000 atom: 8 charge: 2.0404 magn: -0.1566 constr: 0.0000 atom: 9 charge: 0.6223 magn: 0.4816 constr: 0.0000 atom: 10 charge: 2.0544 magn: -0.0349 constr: 0.0000 atom: 11 charge: 2.0582 magn: -0.0390 constr: 0.0000 atom: 12 charge: 0.1744 magn: 0.0180 constr: 0.0000 atom: 13 charge: 2.0460 magn: -0.0578 constr: 0.0000 atom: 14 charge: 2.0571 magn: -0.0459 constr: 0.0000 atom: 15 charge: 0.1752 magn: 0.0196 constr: 0.0000 atom: 16 charge: 2.0383 magn: -0.0988 constr: 0.0000 atom: 17 charge: 2.0506 magn: -0.0651 constr: 0.0000 atom: 18 charge: 0.1755 magn: 0.0263 constr: 0.0000 atom: 19 charge: 2.0445 magn: -0.0870 constr: 0.0000 atom: 20 charge: 2.0431 magn: -0.1398 constr: 0.0000 atom: 21 charge: 0.6220 magn: 0.4821 constr: 0.0000 atom: 22 charge: 2.0450 magn: -0.0795 constr: 0.0000 atom: 23 charge: 2.0394 magn: -0.1398 constr: 0.0000 atom: 24 charge: 0.6233 magn: 0.4814 constr: 0.0000 atom: 25 charge: 0.1753 magn: 0.0221 constr: 0.0000 atom: 26 charge: 2.0584 magn: -0.0466 constr: 0.0000 atom: 27 charge: 2.0493 magn: -0.0593 constr: 0.0000 atom: 28 charge: 2.0462 magn: -0.0599 constr: 0.0000 atom: 29 charge: 2.0516 magn: -0.0661 constr: 0.0000 atom: 30 charge: 0.1740 magn: 0.0175 constr: 0.0000 atom: 31 charge: 2.0549 magn: -0.0354 constr: 0.0000 atom: 32 charge: 2.0576 magn: -0.0373 constr: 0.0000 atom: 33 charge: 0.1744 magn: 0.0179 constr: 0.0000 atom: 34 charge: 2.0421 magn: -0.0864 constr: 0.0000 atom: 35 charge: 2.0495 magn: -0.1477 constr: 0.0000 atom: 36 charge: 0.6178 magn: 0.4558 constr: 0.0000 atom: 37 charge: 2.0358 magn: -0.1071 constr: 0.0000 atom: 38 charge: 2.0542 magn: -0.0545 constr: 0.0000 atom: 39 charge: 0.1764 magn: 0.0266 constr: 0.0000 atom: 40 charge: 2.0531 magn: -0.0393 constr: 0.0000 atom: 41 charge: 2.0582 magn: -0.0430 constr: 0.0000 atom: 42 charge: 0.1747 magn: 0.0168 constr: 0.0000 atom: 43 charge: 2.0460 magn: -0.0882 constr: 0.0000 atom: 44 charge: 2.0531 magn: -0.0914 constr: 0.0000 atom: 45 charge: 0.6269 magn: 0.4890 constr: 0.0000 atom: 46 charge: 2.0519 magn: -0.0353 constr: 0.0000 atom: 47 charge: 2.0540 magn: -0.0634 constr: 0.0000 atom: 48 charge: 0.1742 magn: 0.0198 constr: 0.0000 atom: 49 charge: 0.1757 magn: 0.0189 constr: 0.0000 atom: 50 charge: 2.0510 magn: -0.0458 constr: 0.0000 atom: 51 charge: 2.0482 magn: -0.0553 constr: 0.0000 atom: 52 charge: 2.0503 magn: -0.0506 constr: 0.0000 atom: 53 charge: 2.0588 magn: -0.0404 constr: 0.0000 atom: 54 charge: 0.1756 magn: 0.0182 constr: 0.0000 atom: 55 charge: 2.0472 magn: -0.0900 constr: 0.0000 atom: 56 charge: 2.0460 magn: -0.1387 constr: 0.0000 atom: 57 charge: 0.6204 magn: 0.4709 constr: 0.0000 atom: 58 charge: 2.0458 magn: -0.0907 constr: 0.0000 atom: 59 charge: 2.0442 magn: -0.1284 constr: 0.0000 atom: 60 charge: 0.6169 magn: 0.4577 constr: 0.0000 atom: 61 charge: 2.0453 magn: -0.0616 constr: 0.0000 atom: 62 charge: 2.0481 magn: -0.0597 constr: 0.0000 atom: 63 charge: 0.1763 magn: 0.0190 constr: 0.0000 atom: 64 charge: 2.0439 magn: -0.0638 constr: 0.0000 atom: 65 charge: 2.0551 magn: -0.0612 constr: 0.0000 atom: 66 charge: 0.1756 magn: 0.0219 constr: 0.0000 atom: 67 charge: 2.0511 magn: -0.0330 constr: 0.0000 atom: 68 charge: 2.0585 magn: -0.0349 constr: 0.0000 atom: 69 charge: 0.1755 magn: 0.0179 constr: 0.0000 atom: 70 charge: 2.0535 magn: -0.0365 constr: 0.0000 atom: 71 charge: 2.0558 magn: -0.0374 constr: 0.0000 atom: 72 charge: 0.1751 magn: 0.0183 constr: 0.0000 total cpu time spent up to now is 42916.9 secs total energy = -1791.24112816 Ry Harris-Foulkes estimate = -1791.24338073 Ry estimated scf accuracy < 0.02400562 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 29.42 Bohr mag/cell iteration # 38 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.03E-06, avg # of iterations = 15.5 Magnetic moment per site: atom: 1 charge: 0.1740 magn: 0.0172 constr: 0.0000 atom: 2 charge: 2.0517 magn: -0.0576 constr: 0.0000 atom: 3 charge: 2.0485 magn: -0.0604 constr: 0.0000 atom: 4 charge: 2.0416 magn: -0.1006 constr: 0.0000 atom: 5 charge: 2.0530 magn: -0.0595 constr: 0.0000 atom: 6 charge: 0.1756 magn: 0.0251 constr: 0.0000 atom: 7 charge: 2.0414 magn: -0.0783 constr: 0.0000 atom: 8 charge: 2.0395 magn: -0.1609 constr: 0.0000 atom: 9 charge: 0.6228 magn: 0.4860 constr: 0.0000 atom: 10 charge: 2.0545 magn: -0.0320 constr: 0.0000 atom: 11 charge: 2.0581 magn: -0.0355 constr: 0.0000 atom: 12 charge: 0.1742 magn: 0.0164 constr: 0.0000 atom: 13 charge: 2.0461 magn: -0.0567 constr: 0.0000 atom: 14 charge: 2.0571 magn: -0.0428 constr: 0.0000 atom: 15 charge: 0.1748 magn: 0.0178 constr: 0.0000 atom: 16 charge: 2.0384 magn: -0.1013 constr: 0.0000 atom: 17 charge: 2.0499 magn: -0.0643 constr: 0.0000 atom: 18 charge: 0.1751 magn: 0.0247 constr: 0.0000 atom: 19 charge: 2.0441 magn: -0.0877 constr: 0.0000 atom: 20 charge: 2.0434 magn: -0.1446 constr: 0.0000 atom: 21 charge: 0.6230 magn: 0.4868 constr: 0.0000 atom: 22 charge: 2.0449 magn: -0.0797 constr: 0.0000 atom: 23 charge: 2.0416 magn: -0.1438 constr: 0.0000 atom: 24 charge: 0.6233 magn: 0.4862 constr: 0.0000 atom: 25 charge: 0.1752 magn: 0.0201 constr: 0.0000 atom: 26 charge: 2.0586 magn: -0.0431 constr: 0.0000 atom: 27 charge: 2.0497 magn: -0.0561 constr: 0.0000 atom: 28 charge: 2.0464 magn: -0.0589 constr: 0.0000 atom: 29 charge: 2.0518 magn: -0.0655 constr: 0.0000 atom: 30 charge: 0.1739 magn: 0.0162 constr: 0.0000 atom: 31 charge: 2.0550 magn: -0.0323 constr: 0.0000 atom: 32 charge: 2.0579 magn: -0.0334 constr: 0.0000 atom: 33 charge: 0.1743 magn: 0.0160 constr: 0.0000 atom: 34 charge: 2.0403 magn: -0.0873 constr: 0.0000 atom: 35 charge: 2.0485 magn: -0.1520 constr: 0.0000 atom: 36 charge: 0.6187 magn: 0.4615 constr: 0.0000 atom: 37 charge: 2.0349 magn: -0.1101 constr: 0.0000 atom: 38 charge: 2.0546 magn: -0.0535 constr: 0.0000 atom: 39 charge: 0.1760 magn: 0.0251 constr: 0.0000 atom: 40 charge: 2.0534 magn: -0.0355 constr: 0.0000 atom: 41 charge: 2.0585 magn: -0.0391 constr: 0.0000 atom: 42 charge: 0.1747 magn: 0.0146 constr: 0.0000 atom: 43 charge: 2.0468 magn: -0.0878 constr: 0.0000 atom: 44 charge: 2.0535 magn: -0.0910 constr: 0.0000 atom: 45 charge: 0.6262 magn: 0.4914 constr: 0.0000 atom: 46 charge: 2.0525 magn: -0.0321 constr: 0.0000 atom: 47 charge: 2.0539 magn: -0.0614 constr: 0.0000 atom: 48 charge: 0.1741 magn: 0.0178 constr: 0.0000 atom: 49 charge: 0.1753 magn: 0.0172 constr: 0.0000 atom: 50 charge: 2.0510 magn: -0.0429 constr: 0.0000 atom: 51 charge: 2.0480 magn: -0.0541 constr: 0.0000 atom: 52 charge: 2.0507 magn: -0.0490 constr: 0.0000 atom: 53 charge: 2.0593 magn: -0.0374 constr: 0.0000 atom: 54 charge: 0.1752 magn: 0.0165 constr: 0.0000 atom: 55 charge: 2.0474 magn: -0.0903 constr: 0.0000 atom: 56 charge: 2.0474 magn: -0.1418 constr: 0.0000 atom: 57 charge: 0.6199 magn: 0.4696 constr: 0.0000 atom: 58 charge: 2.0450 magn: -0.0908 constr: 0.0000 atom: 59 charge: 2.0439 magn: -0.1316 constr: 0.0000 atom: 60 charge: 0.6189 magn: 0.4602 constr: 0.0000 atom: 61 charge: 2.0463 magn: -0.0603 constr: 0.0000 atom: 62 charge: 2.0486 magn: -0.0579 constr: 0.0000 atom: 63 charge: 0.1760 magn: 0.0180 constr: 0.0000 atom: 64 charge: 2.0441 magn: -0.0630 constr: 0.0000 atom: 65 charge: 2.0557 magn: -0.0597 constr: 0.0000 atom: 66 charge: 0.1753 magn: 0.0204 constr: 0.0000 atom: 67 charge: 2.0514 magn: -0.0305 constr: 0.0000 atom: 68 charge: 2.0590 magn: -0.0324 constr: 0.0000 atom: 69 charge: 0.1752 magn: 0.0162 constr: 0.0000 atom: 70 charge: 2.0538 magn: -0.0340 constr: 0.0000 atom: 71 charge: 2.0559 magn: -0.0342 constr: 0.0000 atom: 72 charge: 0.1748 magn: 0.0166 constr: 0.0000 total cpu time spent up to now is 44000.4 secs total energy = -1791.24504932 Ry Harris-Foulkes estimate = -1791.24541881 Ry estimated scf accuracy < 0.01470889 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 29.14 Bohr mag/cell iteration # 39 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-06, avg # of iterations = 4.6 Magnetic moment per site: atom: 1 charge: 0.1737 magn: 0.0165 constr: 0.0000 atom: 2 charge: 2.0526 magn: -0.0563 constr: 0.0000 atom: 3 charge: 2.0490 magn: -0.0593 constr: 0.0000 atom: 4 charge: 2.0401 magn: -0.1013 constr: 0.0000 atom: 5 charge: 2.0540 magn: -0.0575 constr: 0.0000 atom: 6 charge: 0.1743 magn: 0.0239 constr: 0.0000 atom: 7 charge: 2.0432 magn: -0.0768 constr: 0.0000 atom: 8 charge: 2.0381 magn: -0.1632 constr: 0.0000 atom: 9 charge: 0.6235 magn: 0.4880 constr: 0.0000 atom: 10 charge: 2.0546 magn: -0.0296 constr: 0.0000 atom: 11 charge: 2.0585 magn: -0.0327 constr: 0.0000 atom: 12 charge: 0.1735 magn: 0.0150 constr: 0.0000 atom: 13 charge: 2.0468 magn: -0.0552 constr: 0.0000 atom: 14 charge: 2.0576 magn: -0.0405 constr: 0.0000 atom: 15 charge: 0.1744 magn: 0.0164 constr: 0.0000 atom: 16 charge: 2.0413 magn: -0.1009 constr: 0.0000 atom: 17 charge: 2.0501 magn: -0.0632 constr: 0.0000 atom: 18 charge: 0.1742 magn: 0.0235 constr: 0.0000 atom: 19 charge: 2.0435 magn: -0.0880 constr: 0.0000 atom: 20 charge: 2.0429 magn: -0.1470 constr: 0.0000 atom: 21 charge: 0.6232 magn: 0.4879 constr: 0.0000 atom: 22 charge: 2.0455 magn: -0.0788 constr: 0.0000 atom: 23 charge: 2.0406 magn: -0.1474 constr: 0.0000 atom: 24 charge: 0.6235 magn: 0.4882 constr: 0.0000 atom: 25 charge: 0.1749 magn: 0.0187 constr: 0.0000 atom: 26 charge: 2.0607 magn: -0.0396 constr: 0.0000 atom: 27 charge: 2.0496 magn: -0.0539 constr: 0.0000 atom: 28 charge: 2.0474 magn: -0.0576 constr: 0.0000 atom: 29 charge: 2.0524 magn: -0.0648 constr: 0.0000 atom: 30 charge: 0.1737 magn: 0.0152 constr: 0.0000 atom: 31 charge: 2.0554 magn: -0.0297 constr: 0.0000 atom: 32 charge: 2.0588 magn: -0.0305 constr: 0.0000 atom: 33 charge: 0.1739 magn: 0.0145 constr: 0.0000 atom: 34 charge: 2.0403 magn: -0.0869 constr: 0.0000 atom: 35 charge: 2.0471 magn: -0.1540 constr: 0.0000 atom: 36 charge: 0.6182 magn: 0.4628 constr: 0.0000 atom: 37 charge: 2.0346 magn: -0.1117 constr: 0.0000 atom: 38 charge: 2.0561 magn: -0.0521 constr: 0.0000 atom: 39 charge: 0.1752 magn: 0.0240 constr: 0.0000 atom: 40 charge: 2.0531 magn: -0.0331 constr: 0.0000 atom: 41 charge: 2.0584 magn: -0.0369 constr: 0.0000 atom: 42 charge: 0.1746 magn: 0.0130 constr: 0.0000 atom: 43 charge: 2.0462 magn: -0.0877 constr: 0.0000 atom: 44 charge: 2.0525 magn: -0.0914 constr: 0.0000 atom: 45 charge: 0.6273 magn: 0.4934 constr: 0.0000 atom: 46 charge: 2.0539 magn: -0.0287 constr: 0.0000 atom: 47 charge: 2.0538 magn: -0.0587 constr: 0.0000 atom: 48 charge: 0.1740 magn: 0.0164 constr: 0.0000 atom: 49 charge: 0.1744 magn: 0.0159 constr: 0.0000 atom: 50 charge: 2.0522 magn: -0.0402 constr: 0.0000 atom: 51 charge: 2.0490 magn: -0.0524 constr: 0.0000 atom: 52 charge: 2.0509 magn: -0.0476 constr: 0.0000 atom: 53 charge: 2.0610 magn: -0.0343 constr: 0.0000 atom: 54 charge: 0.1746 magn: 0.0152 constr: 0.0000 atom: 55 charge: 2.0488 magn: -0.0888 constr: 0.0000 atom: 56 charge: 2.0484 magn: -0.1424 constr: 0.0000 atom: 57 charge: 0.6189 magn: 0.4694 constr: 0.0000 atom: 58 charge: 2.0422 magn: -0.0910 constr: 0.0000 atom: 59 charge: 2.0431 magn: -0.1330 constr: 0.0000 atom: 60 charge: 0.6173 magn: 0.4582 constr: 0.0000 atom: 61 charge: 2.0475 magn: -0.0587 constr: 0.0000 atom: 62 charge: 2.0499 magn: -0.0558 constr: 0.0000 atom: 63 charge: 0.1748 magn: 0.0173 constr: 0.0000 atom: 64 charge: 2.0480 magn: -0.0611 constr: 0.0000 atom: 65 charge: 2.0584 magn: -0.0575 constr: 0.0000 atom: 66 charge: 0.1750 magn: 0.0195 constr: 0.0000 atom: 67 charge: 2.0529 magn: -0.0284 constr: 0.0000 atom: 68 charge: 2.0630 magn: -0.0295 constr: 0.0000 atom: 69 charge: 0.1744 magn: 0.0150 constr: 0.0000 atom: 70 charge: 2.0561 magn: -0.0315 constr: 0.0000 atom: 71 charge: 2.0581 magn: -0.0313 constr: 0.0000 atom: 72 charge: 0.1737 magn: 0.0154 constr: 0.0000 total cpu time spent up to now is 44736.3 secs total energy = -1791.24513361 Ry Harris-Foulkes estimate = -1791.24662713 Ry estimated scf accuracy < 0.01015721 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 28.98 Bohr mag/cell iteration # 40 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 8.4 Magnetic moment per site: atom: 1 charge: 0.1737 magn: 0.0155 constr: 0.0000 atom: 2 charge: 2.0524 magn: -0.0557 constr: 0.0000 atom: 3 charge: 2.0488 magn: -0.0582 constr: 0.0000 atom: 4 charge: 2.0423 magn: -0.1010 constr: 0.0000 atom: 5 charge: 2.0538 magn: -0.0560 constr: 0.0000 atom: 6 charge: 0.1743 magn: 0.0224 constr: 0.0000 atom: 7 charge: 2.0425 magn: -0.0765 constr: 0.0000 atom: 8 charge: 2.0409 magn: -0.1646 constr: 0.0000 atom: 9 charge: 0.6221 magn: 0.4899 constr: 0.0000 atom: 10 charge: 2.0547 magn: -0.0267 constr: 0.0000 atom: 11 charge: 2.0587 magn: -0.0293 constr: 0.0000 atom: 12 charge: 0.1735 magn: 0.0135 constr: 0.0000 atom: 13 charge: 2.0471 magn: -0.0537 constr: 0.0000 atom: 14 charge: 2.0581 magn: -0.0372 constr: 0.0000 atom: 15 charge: 0.1745 magn: 0.0148 constr: 0.0000 atom: 16 charge: 2.0407 magn: -0.1028 constr: 0.0000 atom: 17 charge: 2.0512 magn: -0.0616 constr: 0.0000 atom: 18 charge: 0.1742 magn: 0.0221 constr: 0.0000 atom: 19 charge: 2.0455 magn: -0.0869 constr: 0.0000 atom: 20 charge: 2.0430 magn: -0.1507 constr: 0.0000 atom: 21 charge: 0.6237 magn: 0.4916 constr: 0.0000 atom: 22 charge: 2.0460 magn: -0.0783 constr: 0.0000 atom: 23 charge: 2.0399 magn: -0.1518 constr: 0.0000 atom: 24 charge: 0.6236 magn: 0.4919 constr: 0.0000 atom: 25 charge: 0.1747 magn: 0.0168 constr: 0.0000 atom: 26 charge: 2.0601 magn: -0.0362 constr: 0.0000 atom: 27 charge: 2.0491 magn: -0.0514 constr: 0.0000 atom: 28 charge: 2.0471 magn: -0.0566 constr: 0.0000 atom: 29 charge: 2.0521 magn: -0.0643 constr: 0.0000 atom: 30 charge: 0.1737 magn: 0.0140 constr: 0.0000 atom: 31 charge: 2.0554 magn: -0.0266 constr: 0.0000 atom: 32 charge: 2.0587 magn: -0.0268 constr: 0.0000 atom: 33 charge: 0.1739 magn: 0.0127 constr: 0.0000 atom: 34 charge: 2.0410 magn: -0.0867 constr: 0.0000 atom: 35 charge: 2.0492 magn: -0.1558 constr: 0.0000 atom: 36 charge: 0.6189 magn: 0.4672 constr: 0.0000 atom: 37 charge: 2.0354 magn: -0.1133 constr: 0.0000 atom: 38 charge: 2.0559 magn: -0.0508 constr: 0.0000 atom: 39 charge: 0.1752 magn: 0.0228 constr: 0.0000 atom: 40 charge: 2.0530 magn: -0.0297 constr: 0.0000 atom: 41 charge: 2.0585 magn: -0.0332 constr: 0.0000 atom: 42 charge: 0.1745 magn: 0.0110 constr: 0.0000 atom: 43 charge: 2.0469 magn: -0.0866 constr: 0.0000 atom: 44 charge: 2.0532 magn: -0.0907 constr: 0.0000 atom: 45 charge: 0.6272 magn: 0.4956 constr: 0.0000 atom: 46 charge: 2.0534 magn: -0.0255 constr: 0.0000 atom: 47 charge: 2.0525 magn: -0.0576 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0145 constr: 0.0000 atom: 49 charge: 0.1743 magn: 0.0142 constr: 0.0000 atom: 50 charge: 2.0518 magn: -0.0373 constr: 0.0000 atom: 51 charge: 2.0485 magn: -0.0514 constr: 0.0000 atom: 52 charge: 2.0503 magn: -0.0463 constr: 0.0000 atom: 53 charge: 2.0599 magn: -0.0315 constr: 0.0000 atom: 54 charge: 0.1745 magn: 0.0135 constr: 0.0000 atom: 55 charge: 2.0468 magn: -0.0901 constr: 0.0000 atom: 56 charge: 2.0469 magn: -0.1462 constr: 0.0000 atom: 57 charge: 0.6189 magn: 0.4685 constr: 0.0000 atom: 58 charge: 2.0441 magn: -0.0897 constr: 0.0000 atom: 59 charge: 2.0434 magn: -0.1354 constr: 0.0000 atom: 60 charge: 0.6181 magn: 0.4596 constr: 0.0000 atom: 61 charge: 2.0465 magn: -0.0578 constr: 0.0000 atom: 62 charge: 2.0493 magn: -0.0543 constr: 0.0000 atom: 63 charge: 0.1748 magn: 0.0163 constr: 0.0000 atom: 64 charge: 2.0464 magn: -0.0608 constr: 0.0000 atom: 65 charge: 2.0573 magn: -0.0564 constr: 0.0000 atom: 66 charge: 0.1748 magn: 0.0181 constr: 0.0000 atom: 67 charge: 2.0525 magn: -0.0259 constr: 0.0000 atom: 68 charge: 2.0617 magn: -0.0270 constr: 0.0000 atom: 69 charge: 0.1742 magn: 0.0134 constr: 0.0000 atom: 70 charge: 2.0553 magn: -0.0291 constr: 0.0000 atom: 71 charge: 2.0575 magn: -0.0282 constr: 0.0000 atom: 72 charge: 0.1735 magn: 0.0138 constr: 0.0000 total cpu time spent up to now is 46102.0 secs total energy = -1791.24359795 Ry Harris-Foulkes estimate = -1791.25186108 Ry estimated scf accuracy < 0.07515091 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 28.62 Bohr mag/cell iteration # 41 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 13.9 Magnetic moment per site: atom: 1 charge: 0.1738 magn: 0.0145 constr: 0.0000 atom: 2 charge: 2.0528 magn: -0.0547 constr: 0.0000 atom: 3 charge: 2.0494 magn: -0.0565 constr: 0.0000 atom: 4 charge: 2.0427 magn: -0.1016 constr: 0.0000 atom: 5 charge: 2.0537 magn: -0.0544 constr: 0.0000 atom: 6 charge: 0.1742 magn: 0.0207 constr: 0.0000 atom: 7 charge: 2.0428 magn: -0.0755 constr: 0.0000 atom: 8 charge: 2.0406 magn: -0.1674 constr: 0.0000 atom: 9 charge: 0.6230 magn: 0.4937 constr: 0.0000 atom: 10 charge: 2.0545 magn: -0.0236 constr: 0.0000 atom: 11 charge: 2.0588 magn: -0.0255 constr: 0.0000 atom: 12 charge: 0.1735 magn: 0.0118 constr: 0.0000 atom: 13 charge: 2.0461 magn: -0.0527 constr: 0.0000 atom: 14 charge: 2.0579 magn: -0.0338 constr: 0.0000 atom: 15 charge: 0.1745 magn: 0.0129 constr: 0.0000 atom: 16 charge: 2.0400 magn: -0.1046 constr: 0.0000 atom: 17 charge: 2.0517 magn: -0.0599 constr: 0.0000 atom: 18 charge: 0.1743 magn: 0.0206 constr: 0.0000 atom: 19 charge: 2.0442 magn: -0.0874 constr: 0.0000 atom: 20 charge: 2.0428 magn: -0.1552 constr: 0.0000 atom: 21 charge: 0.6206 magn: 0.4921 constr: 0.0000 atom: 22 charge: 2.0467 magn: -0.0772 constr: 0.0000 atom: 23 charge: 2.0396 magn: -0.1565 constr: 0.0000 atom: 24 charge: 0.6263 magn: 0.4979 constr: 0.0000 atom: 25 charge: 0.1746 magn: 0.0148 constr: 0.0000 atom: 26 charge: 2.0604 magn: -0.0323 constr: 0.0000 atom: 27 charge: 2.0487 magn: -0.0482 constr: 0.0000 atom: 28 charge: 2.0468 magn: -0.0554 constr: 0.0000 atom: 29 charge: 2.0523 magn: -0.0634 constr: 0.0000 atom: 30 charge: 0.1738 magn: 0.0127 constr: 0.0000 atom: 31 charge: 2.0556 magn: -0.0232 constr: 0.0000 atom: 32 charge: 2.0586 magn: -0.0228 constr: 0.0000 atom: 33 charge: 0.1739 magn: 0.0108 constr: 0.0000 atom: 34 charge: 2.0437 magn: -0.0854 constr: 0.0000 atom: 35 charge: 2.0492 magn: -0.1584 constr: 0.0000 atom: 36 charge: 0.6202 magn: 0.4721 constr: 0.0000 atom: 37 charge: 2.0362 magn: -0.1151 constr: 0.0000 atom: 38 charge: 2.0557 magn: -0.0495 constr: 0.0000 atom: 39 charge: 0.1752 magn: 0.0214 constr: 0.0000 atom: 40 charge: 2.0529 magn: -0.0259 constr: 0.0000 atom: 41 charge: 2.0579 magn: -0.0293 constr: 0.0000 atom: 42 charge: 0.1745 magn: 0.0087 constr: 0.0000 atom: 43 charge: 2.0455 magn: -0.0867 constr: 0.0000 atom: 44 charge: 2.0528 magn: -0.0907 constr: 0.0000 atom: 45 charge: 0.6256 magn: 0.4963 constr: 0.0000 atom: 46 charge: 2.0530 magn: -0.0219 constr: 0.0000 atom: 47 charge: 2.0529 magn: -0.0554 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0124 constr: 0.0000 atom: 49 charge: 0.1743 magn: 0.0125 constr: 0.0000 atom: 50 charge: 2.0518 magn: -0.0340 constr: 0.0000 atom: 51 charge: 2.0488 magn: -0.0496 constr: 0.0000 atom: 52 charge: 2.0500 magn: -0.0447 constr: 0.0000 atom: 53 charge: 2.0593 magn: -0.0282 constr: 0.0000 atom: 54 charge: 0.1745 magn: 0.0118 constr: 0.0000 atom: 55 charge: 2.0467 magn: -0.0900 constr: 0.0000 atom: 56 charge: 2.0467 magn: -0.1490 constr: 0.0000 atom: 57 charge: 0.6185 magn: 0.4673 constr: 0.0000 atom: 58 charge: 2.0453 magn: -0.0886 constr: 0.0000 atom: 59 charge: 2.0449 magn: -0.1370 constr: 0.0000 atom: 60 charge: 0.6192 magn: 0.4612 constr: 0.0000 atom: 61 charge: 2.0463 magn: -0.0564 constr: 0.0000 atom: 62 charge: 2.0494 magn: -0.0524 constr: 0.0000 atom: 63 charge: 0.1748 magn: 0.0153 constr: 0.0000 atom: 64 charge: 2.0453 magn: -0.0598 constr: 0.0000 atom: 65 charge: 2.0564 magn: -0.0547 constr: 0.0000 atom: 66 charge: 0.1748 magn: 0.0166 constr: 0.0000 atom: 67 charge: 2.0519 magn: -0.0231 constr: 0.0000 atom: 68 charge: 2.0606 magn: -0.0240 constr: 0.0000 atom: 69 charge: 0.1741 magn: 0.0116 constr: 0.0000 atom: 70 charge: 2.0549 magn: -0.0262 constr: 0.0000 atom: 71 charge: 2.0572 magn: -0.0247 constr: 0.0000 atom: 72 charge: 0.1734 magn: 0.0120 constr: 0.0000 total cpu time spent up to now is 47330.6 secs total energy = -1791.24750604 Ry Harris-Foulkes estimate = -1791.24885851 Ry estimated scf accuracy < 0.00636285 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 28.48 Bohr mag/cell iteration # 42 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 7.6 Magnetic moment per site: atom: 1 charge: 0.1739 magn: 0.0148 constr: 0.0000 atom: 2 charge: 2.0525 magn: -0.0548 constr: 0.0000 atom: 3 charge: 2.0489 magn: -0.0570 constr: 0.0000 atom: 4 charge: 2.0426 magn: -0.1010 constr: 0.0000 atom: 5 charge: 2.0539 magn: -0.0544 constr: 0.0000 atom: 6 charge: 0.1744 magn: 0.0211 constr: 0.0000 atom: 7 charge: 2.0425 magn: -0.0755 constr: 0.0000 atom: 8 charge: 2.0391 magn: -0.1669 constr: 0.0000 atom: 9 charge: 0.6236 magn: 0.4928 constr: 0.0000 atom: 10 charge: 2.0547 magn: -0.0242 constr: 0.0000 atom: 11 charge: 2.0586 magn: -0.0262 constr: 0.0000 atom: 12 charge: 0.1737 magn: 0.0121 constr: 0.0000 atom: 13 charge: 2.0466 magn: -0.0524 constr: 0.0000 atom: 14 charge: 2.0576 magn: -0.0345 constr: 0.0000 atom: 15 charge: 0.1745 magn: 0.0134 constr: 0.0000 atom: 16 charge: 2.0391 magn: -0.1045 constr: 0.0000 atom: 17 charge: 2.0513 magn: -0.0601 constr: 0.0000 atom: 18 charge: 0.1744 magn: 0.0209 constr: 0.0000 atom: 19 charge: 2.0449 magn: -0.0863 constr: 0.0000 atom: 20 charge: 2.0435 magn: -0.1532 constr: 0.0000 atom: 21 charge: 0.6228 magn: 0.4927 constr: 0.0000 atom: 22 charge: 2.0452 magn: -0.0781 constr: 0.0000 atom: 23 charge: 2.0403 magn: -0.1546 constr: 0.0000 atom: 24 charge: 0.6234 magn: 0.4938 constr: 0.0000 atom: 25 charge: 0.1747 magn: 0.0152 constr: 0.0000 atom: 26 charge: 2.0601 magn: -0.0330 constr: 0.0000 atom: 27 charge: 2.0492 magn: -0.0487 constr: 0.0000 atom: 28 charge: 2.0472 magn: -0.0553 constr: 0.0000 atom: 29 charge: 2.0528 magn: -0.0631 constr: 0.0000 atom: 30 charge: 0.1738 magn: 0.0130 constr: 0.0000 atom: 31 charge: 2.0554 magn: -0.0239 constr: 0.0000 atom: 32 charge: 2.0585 magn: -0.0236 constr: 0.0000 atom: 33 charge: 0.1740 magn: 0.0112 constr: 0.0000 atom: 34 charge: 2.0425 magn: -0.0857 constr: 0.0000 atom: 35 charge: 2.0479 magn: -0.1578 constr: 0.0000 atom: 36 charge: 0.6190 magn: 0.4694 constr: 0.0000 atom: 37 charge: 2.0354 magn: -0.1147 constr: 0.0000 atom: 38 charge: 2.0557 magn: -0.0496 constr: 0.0000 atom: 39 charge: 0.1753 magn: 0.0217 constr: 0.0000 atom: 40 charge: 2.0533 magn: -0.0266 constr: 0.0000 atom: 41 charge: 2.0582 magn: -0.0302 constr: 0.0000 atom: 42 charge: 0.1745 magn: 0.0092 constr: 0.0000 atom: 43 charge: 2.0464 magn: -0.0860 constr: 0.0000 atom: 44 charge: 2.0541 magn: -0.0897 constr: 0.0000 atom: 45 charge: 0.6263 magn: 0.4960 constr: 0.0000 atom: 46 charge: 2.0532 magn: -0.0225 constr: 0.0000 atom: 47 charge: 2.0537 magn: -0.0554 constr: 0.0000 atom: 48 charge: 0.1740 magn: 0.0129 constr: 0.0000 atom: 49 charge: 0.1745 magn: 0.0129 constr: 0.0000 atom: 50 charge: 2.0516 magn: -0.0347 constr: 0.0000 atom: 51 charge: 2.0488 magn: -0.0498 constr: 0.0000 atom: 52 charge: 2.0499 magn: -0.0450 constr: 0.0000 atom: 53 charge: 2.0594 magn: -0.0289 constr: 0.0000 atom: 54 charge: 0.1746 magn: 0.0122 constr: 0.0000 atom: 55 charge: 2.0475 magn: -0.0892 constr: 0.0000 atom: 56 charge: 2.0470 magn: -0.1475 constr: 0.0000 atom: 57 charge: 0.6190 magn: 0.4680 constr: 0.0000 atom: 58 charge: 2.0444 magn: -0.0889 constr: 0.0000 atom: 59 charge: 2.0441 magn: -0.1363 constr: 0.0000 atom: 60 charge: 0.6184 magn: 0.4603 constr: 0.0000 atom: 61 charge: 2.0461 magn: -0.0567 constr: 0.0000 atom: 62 charge: 2.0492 magn: -0.0527 constr: 0.0000 atom: 63 charge: 0.1750 magn: 0.0156 constr: 0.0000 atom: 64 charge: 2.0452 magn: -0.0597 constr: 0.0000 atom: 65 charge: 2.0563 magn: -0.0549 constr: 0.0000 atom: 66 charge: 0.1749 magn: 0.0169 constr: 0.0000 atom: 67 charge: 2.0517 magn: -0.0237 constr: 0.0000 atom: 68 charge: 2.0603 magn: -0.0244 constr: 0.0000 atom: 69 charge: 0.1743 magn: 0.0120 constr: 0.0000 atom: 70 charge: 2.0547 magn: -0.0267 constr: 0.0000 atom: 71 charge: 2.0570 magn: -0.0253 constr: 0.0000 atom: 72 charge: 0.1736 magn: 0.0124 constr: 0.0000 total cpu time spent up to now is 48596.2 secs total energy = -1791.24387803 Ry Harris-Foulkes estimate = -1791.25422576 Ry estimated scf accuracy < 0.09159045 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 28.19 Bohr mag/cell iteration # 43 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 9.2 Magnetic moment per site: atom: 1 charge: 0.1739 magn: 0.0150 constr: 0.0000 atom: 2 charge: 2.0520 magn: -0.0545 constr: 0.0000 atom: 3 charge: 2.0485 magn: -0.0570 constr: 0.0000 atom: 4 charge: 2.0422 magn: -0.1007 constr: 0.0000 atom: 5 charge: 2.0537 magn: -0.0541 constr: 0.0000 atom: 6 charge: 0.1748 magn: 0.0214 constr: 0.0000 atom: 7 charge: 2.0419 magn: -0.0753 constr: 0.0000 atom: 8 charge: 2.0388 magn: -0.1660 constr: 0.0000 atom: 9 charge: 0.6232 magn: 0.4912 constr: 0.0000 atom: 10 charge: 2.0548 magn: -0.0244 constr: 0.0000 atom: 11 charge: 2.0582 magn: -0.0265 constr: 0.0000 atom: 12 charge: 0.1738 magn: 0.0123 constr: 0.0000 atom: 13 charge: 2.0468 magn: -0.0521 constr: 0.0000 atom: 14 charge: 2.0573 magn: -0.0347 constr: 0.0000 atom: 15 charge: 0.1746 magn: 0.0135 constr: 0.0000 atom: 16 charge: 2.0389 magn: -0.1036 constr: 0.0000 atom: 17 charge: 2.0505 magn: -0.0602 constr: 0.0000 atom: 18 charge: 0.1747 magn: 0.0212 constr: 0.0000 atom: 19 charge: 2.0445 magn: -0.0859 constr: 0.0000 atom: 20 charge: 2.0438 magn: -0.1513 constr: 0.0000 atom: 21 charge: 0.6233 magn: 0.4918 constr: 0.0000 atom: 22 charge: 2.0453 magn: -0.0776 constr: 0.0000 atom: 23 charge: 2.0411 magn: -0.1525 constr: 0.0000 atom: 24 charge: 0.6246 magn: 0.4934 constr: 0.0000 atom: 25 charge: 0.1748 magn: 0.0154 constr: 0.0000 atom: 26 charge: 2.0589 magn: -0.0331 constr: 0.0000 atom: 27 charge: 2.0498 magn: -0.0489 constr: 0.0000 atom: 28 charge: 2.0468 magn: -0.0552 constr: 0.0000 atom: 29 charge: 2.0524 magn: -0.0629 constr: 0.0000 atom: 30 charge: 0.1738 magn: 0.0131 constr: 0.0000 atom: 31 charge: 2.0552 magn: -0.0242 constr: 0.0000 atom: 32 charge: 2.0580 magn: -0.0240 constr: 0.0000 atom: 33 charge: 0.1740 magn: 0.0114 constr: 0.0000 atom: 34 charge: 2.0409 magn: -0.0858 constr: 0.0000 atom: 35 charge: 2.0479 magn: -0.1567 constr: 0.0000 atom: 36 charge: 0.6184 magn: 0.4672 constr: 0.0000 atom: 37 charge: 2.0351 magn: -0.1141 constr: 0.0000 atom: 38 charge: 2.0548 magn: -0.0496 constr: 0.0000 atom: 39 charge: 0.1755 magn: 0.0219 constr: 0.0000 atom: 40 charge: 2.0537 magn: -0.0269 constr: 0.0000 atom: 41 charge: 2.0586 magn: -0.0305 constr: 0.0000 atom: 42 charge: 0.1745 magn: 0.0095 constr: 0.0000 atom: 43 charge: 2.0463 magn: -0.0858 constr: 0.0000 atom: 44 charge: 2.0538 magn: -0.0896 constr: 0.0000 atom: 45 charge: 0.6262 magn: 0.4946 constr: 0.0000 atom: 46 charge: 2.0529 magn: -0.0225 constr: 0.0000 atom: 47 charge: 2.0541 magn: -0.0553 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0131 constr: 0.0000 atom: 49 charge: 0.1747 magn: 0.0130 constr: 0.0000 atom: 50 charge: 2.0513 magn: -0.0348 constr: 0.0000 atom: 51 charge: 2.0483 magn: -0.0499 constr: 0.0000 atom: 52 charge: 2.0501 magn: -0.0450 constr: 0.0000 atom: 53 charge: 2.0594 magn: -0.0289 constr: 0.0000 atom: 54 charge: 0.1748 magn: 0.0124 constr: 0.0000 atom: 55 charge: 2.0479 magn: -0.0882 constr: 0.0000 atom: 56 charge: 2.0471 magn: -0.1462 constr: 0.0000 atom: 57 charge: 0.6196 magn: 0.4688 constr: 0.0000 atom: 58 charge: 2.0443 magn: -0.0886 constr: 0.0000 atom: 59 charge: 2.0433 magn: -0.1357 constr: 0.0000 atom: 60 charge: 0.6176 magn: 0.4595 constr: 0.0000 atom: 61 charge: 2.0458 magn: -0.0567 constr: 0.0000 atom: 62 charge: 2.0485 magn: -0.0528 constr: 0.0000 atom: 63 charge: 0.1753 magn: 0.0157 constr: 0.0000 atom: 64 charge: 2.0448 magn: -0.0594 constr: 0.0000 atom: 65 charge: 2.0560 magn: -0.0548 constr: 0.0000 atom: 66 charge: 0.1750 magn: 0.0171 constr: 0.0000 atom: 67 charge: 2.0517 magn: -0.0239 constr: 0.0000 atom: 68 charge: 2.0597 magn: -0.0244 constr: 0.0000 atom: 69 charge: 0.1745 magn: 0.0122 constr: 0.0000 atom: 70 charge: 2.0542 magn: -0.0268 constr: 0.0000 atom: 71 charge: 2.0565 magn: -0.0255 constr: 0.0000 atom: 72 charge: 0.1739 magn: 0.0126 constr: 0.0000 total cpu time spent up to now is 49593.6 secs total energy = -1791.24838036 Ry Harris-Foulkes estimate = -1791.24928921 Ry estimated scf accuracy < 0.00347840 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 28.26 Bohr mag/cell iteration # 44 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.74E-07, avg # of iterations = 9.6 Magnetic moment per site: atom: 1 charge: 0.1739 magn: 0.0148 constr: 0.0000 atom: 2 charge: 2.0518 magn: -0.0543 constr: 0.0000 atom: 3 charge: 2.0484 magn: -0.0568 constr: 0.0000 atom: 4 charge: 2.0420 magn: -0.1007 constr: 0.0000 atom: 5 charge: 2.0537 magn: -0.0538 constr: 0.0000 atom: 6 charge: 0.1748 magn: 0.0213 constr: 0.0000 atom: 7 charge: 2.0418 magn: -0.0751 constr: 0.0000 atom: 8 charge: 2.0390 magn: -0.1659 constr: 0.0000 atom: 9 charge: 0.6230 magn: 0.4911 constr: 0.0000 atom: 10 charge: 2.0548 magn: -0.0241 constr: 0.0000 atom: 11 charge: 2.0581 magn: -0.0261 constr: 0.0000 atom: 12 charge: 0.1738 magn: 0.0121 constr: 0.0000 atom: 13 charge: 2.0466 magn: -0.0519 constr: 0.0000 atom: 14 charge: 2.0572 magn: -0.0344 constr: 0.0000 atom: 15 charge: 0.1746 magn: 0.0133 constr: 0.0000 atom: 16 charge: 2.0389 magn: -0.1038 constr: 0.0000 atom: 17 charge: 2.0502 magn: -0.0600 constr: 0.0000 atom: 18 charge: 0.1746 magn: 0.0210 constr: 0.0000 atom: 19 charge: 2.0443 magn: -0.0858 constr: 0.0000 atom: 20 charge: 2.0434 magn: -0.1516 constr: 0.0000 atom: 21 charge: 0.6233 magn: 0.4917 constr: 0.0000 atom: 22 charge: 2.0451 magn: -0.0777 constr: 0.0000 atom: 23 charge: 2.0406 magn: -0.1530 constr: 0.0000 atom: 24 charge: 0.6242 magn: 0.4929 constr: 0.0000 atom: 25 charge: 0.1748 magn: 0.0152 constr: 0.0000 atom: 26 charge: 2.0588 magn: -0.0326 constr: 0.0000 atom: 27 charge: 2.0497 magn: -0.0486 constr: 0.0000 atom: 28 charge: 2.0468 magn: -0.0549 constr: 0.0000 atom: 29 charge: 2.0521 magn: -0.0628 constr: 0.0000 atom: 30 charge: 0.1738 magn: 0.0130 constr: 0.0000 atom: 31 charge: 2.0551 magn: -0.0238 constr: 0.0000 atom: 32 charge: 2.0580 magn: -0.0235 constr: 0.0000 atom: 33 charge: 0.1740 magn: 0.0111 constr: 0.0000 atom: 34 charge: 2.0414 magn: -0.0850 constr: 0.0000 atom: 35 charge: 2.0483 magn: -0.1564 constr: 0.0000 atom: 36 charge: 0.6195 magn: 0.4682 constr: 0.0000 atom: 37 charge: 2.0354 magn: -0.1138 constr: 0.0000 atom: 38 charge: 2.0549 magn: -0.0492 constr: 0.0000 atom: 39 charge: 0.1756 magn: 0.0218 constr: 0.0000 atom: 40 charge: 2.0536 magn: -0.0265 constr: 0.0000 atom: 41 charge: 2.0587 magn: -0.0302 constr: 0.0000 atom: 42 charge: 0.1745 magn: 0.0092 constr: 0.0000 atom: 43 charge: 2.0465 magn: -0.0855 constr: 0.0000 atom: 44 charge: 2.0535 magn: -0.0896 constr: 0.0000 atom: 45 charge: 0.6264 magn: 0.4947 constr: 0.0000 atom: 46 charge: 2.0529 magn: -0.0220 constr: 0.0000 atom: 47 charge: 2.0542 magn: -0.0548 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0129 constr: 0.0000 atom: 49 charge: 0.1747 magn: 0.0128 constr: 0.0000 atom: 50 charge: 2.0513 magn: -0.0344 constr: 0.0000 atom: 51 charge: 2.0482 magn: -0.0496 constr: 0.0000 atom: 52 charge: 2.0504 magn: -0.0447 constr: 0.0000 atom: 53 charge: 2.0596 magn: -0.0284 constr: 0.0000 atom: 54 charge: 0.1749 magn: 0.0122 constr: 0.0000 atom: 55 charge: 2.0476 magn: -0.0882 constr: 0.0000 atom: 56 charge: 2.0473 magn: -0.1460 constr: 0.0000 atom: 57 charge: 0.6184 magn: 0.4677 constr: 0.0000 atom: 58 charge: 2.0445 magn: -0.0882 constr: 0.0000 atom: 59 charge: 2.0435 magn: -0.1354 constr: 0.0000 atom: 60 charge: 0.6178 magn: 0.4598 constr: 0.0000 atom: 61 charge: 2.0461 magn: -0.0563 constr: 0.0000 atom: 62 charge: 2.0485 magn: -0.0525 constr: 0.0000 atom: 63 charge: 0.1754 magn: 0.0156 constr: 0.0000 atom: 64 charge: 2.0449 magn: -0.0592 constr: 0.0000 atom: 65 charge: 2.0562 magn: -0.0546 constr: 0.0000 atom: 66 charge: 0.1750 magn: 0.0170 constr: 0.0000 atom: 67 charge: 2.0518 magn: -0.0235 constr: 0.0000 atom: 68 charge: 2.0599 magn: -0.0239 constr: 0.0000 atom: 69 charge: 0.1746 magn: 0.0120 constr: 0.0000 atom: 70 charge: 2.0543 magn: -0.0264 constr: 0.0000 atom: 71 charge: 2.0565 magn: -0.0250 constr: 0.0000 atom: 72 charge: 0.1739 magn: 0.0124 constr: 0.0000 total cpu time spent up to now is 50464.2 secs total energy = -1791.24795257 Ry Harris-Foulkes estimate = -1791.24997359 Ry estimated scf accuracy < 0.01895579 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 28.21 Bohr mag/cell iteration # 45 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-07, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 0.1738 magn: 0.0144 constr: 0.0000 atom: 2 charge: 2.0516 magn: -0.0539 constr: 0.0000 atom: 3 charge: 2.0483 magn: -0.0563 constr: 0.0000 atom: 4 charge: 2.0424 magn: -0.1004 constr: 0.0000 atom: 5 charge: 2.0536 magn: -0.0527 constr: 0.0000 atom: 6 charge: 0.1748 magn: 0.0206 constr: 0.0000 atom: 7 charge: 2.0422 magn: -0.0743 constr: 0.0000 atom: 8 charge: 2.0404 magn: -0.1661 constr: 0.0000 atom: 9 charge: 0.6232 magn: 0.4923 constr: 0.0000 atom: 10 charge: 2.0547 magn: -0.0227 constr: 0.0000 atom: 11 charge: 2.0582 magn: -0.0245 constr: 0.0000 atom: 12 charge: 0.1737 magn: 0.0113 constr: 0.0000 atom: 13 charge: 2.0468 magn: -0.0511 constr: 0.0000 atom: 14 charge: 2.0574 magn: -0.0328 constr: 0.0000 atom: 15 charge: 0.1746 magn: 0.0126 constr: 0.0000 atom: 16 charge: 2.0398 magn: -0.1038 constr: 0.0000 atom: 17 charge: 2.0507 magn: -0.0590 constr: 0.0000 atom: 18 charge: 0.1746 magn: 0.0203 constr: 0.0000 atom: 19 charge: 2.0448 magn: -0.0851 constr: 0.0000 atom: 20 charge: 2.0429 magn: -0.1530 constr: 0.0000 atom: 21 charge: 0.6234 magn: 0.4927 constr: 0.0000 atom: 22 charge: 2.0454 magn: -0.0773 constr: 0.0000 atom: 23 charge: 2.0396 magn: -0.1550 constr: 0.0000 atom: 24 charge: 0.6238 magn: 0.4935 constr: 0.0000 atom: 25 charge: 0.1748 magn: 0.0143 constr: 0.0000 atom: 26 charge: 2.0589 magn: -0.0308 constr: 0.0000 atom: 27 charge: 2.0497 magn: -0.0473 constr: 0.0000 atom: 28 charge: 2.0467 magn: -0.0542 constr: 0.0000 atom: 29 charge: 2.0518 magn: -0.0623 constr: 0.0000 atom: 30 charge: 0.1738 magn: 0.0124 constr: 0.0000 atom: 31 charge: 2.0551 magn: -0.0223 constr: 0.0000 atom: 32 charge: 2.0580 magn: -0.0217 constr: 0.0000 atom: 33 charge: 0.1740 magn: 0.0103 constr: 0.0000 atom: 34 charge: 2.0413 magn: -0.0847 constr: 0.0000 atom: 35 charge: 2.0491 magn: -0.1568 constr: 0.0000 atom: 36 charge: 0.6191 magn: 0.4688 constr: 0.0000 atom: 37 charge: 2.0355 magn: -0.1144 constr: 0.0000 atom: 38 charge: 2.0549 magn: -0.0485 constr: 0.0000 atom: 39 charge: 0.1756 magn: 0.0212 constr: 0.0000 atom: 40 charge: 2.0534 magn: -0.0249 constr: 0.0000 atom: 41 charge: 2.0587 magn: -0.0285 constr: 0.0000 atom: 42 charge: 0.1744 magn: 0.0082 constr: 0.0000 atom: 43 charge: 2.0463 magn: -0.0853 constr: 0.0000 atom: 44 charge: 2.0529 magn: -0.0895 constr: 0.0000 atom: 45 charge: 0.6263 magn: 0.4949 constr: 0.0000 atom: 46 charge: 2.0528 magn: -0.0203 constr: 0.0000 atom: 47 charge: 2.0537 magn: -0.0538 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0120 constr: 0.0000 atom: 49 charge: 0.1747 magn: 0.0121 constr: 0.0000 atom: 50 charge: 2.0513 magn: -0.0329 constr: 0.0000 atom: 51 charge: 2.0483 magn: -0.0487 constr: 0.0000 atom: 52 charge: 2.0504 magn: -0.0439 constr: 0.0000 atom: 53 charge: 2.0597 magn: -0.0269 constr: 0.0000 atom: 54 charge: 0.1748 magn: 0.0114 constr: 0.0000 atom: 55 charge: 2.0476 magn: -0.0877 constr: 0.0000 atom: 56 charge: 2.0470 magn: -0.1468 constr: 0.0000 atom: 57 charge: 0.6189 magn: 0.4681 constr: 0.0000 atom: 58 charge: 2.0446 magn: -0.0876 constr: 0.0000 atom: 59 charge: 2.0435 magn: -0.1360 constr: 0.0000 atom: 60 charge: 0.6176 magn: 0.4600 constr: 0.0000 atom: 61 charge: 2.0460 magn: -0.0557 constr: 0.0000 atom: 62 charge: 2.0486 magn: -0.0516 constr: 0.0000 atom: 63 charge: 0.1753 magn: 0.0152 constr: 0.0000 atom: 64 charge: 2.0455 magn: -0.0583 constr: 0.0000 atom: 65 charge: 2.0565 magn: -0.0537 constr: 0.0000 atom: 66 charge: 0.1750 magn: 0.0163 constr: 0.0000 atom: 67 charge: 2.0519 magn: -0.0222 constr: 0.0000 atom: 68 charge: 2.0602 magn: -0.0224 constr: 0.0000 atom: 69 charge: 0.1745 magn: 0.0112 constr: 0.0000 atom: 70 charge: 2.0545 magn: -0.0250 constr: 0.0000 atom: 71 charge: 2.0566 magn: -0.0234 constr: 0.0000 atom: 72 charge: 0.1739 magn: 0.0117 constr: 0.0000 total cpu time spent up to now is 51131.0 secs total energy = -1791.24885783 Ry Harris-Foulkes estimate = -1791.24934636 Ry estimated scf accuracy < 0.00477919 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 28.20 Bohr mag/cell iteration # 46 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-07, avg # of iterations = 3.2 Magnetic moment per site: atom: 1 charge: 0.1739 magn: 0.0143 constr: 0.0000 atom: 2 charge: 2.0519 magn: -0.0536 constr: 0.0000 atom: 3 charge: 2.0485 magn: -0.0560 constr: 0.0000 atom: 4 charge: 2.0420 magn: -0.1006 constr: 0.0000 atom: 5 charge: 2.0535 magn: -0.0527 constr: 0.0000 atom: 6 charge: 0.1747 magn: 0.0205 constr: 0.0000 atom: 7 charge: 2.0420 magn: -0.0744 constr: 0.0000 atom: 8 charge: 2.0399 magn: -0.1664 constr: 0.0000 atom: 9 charge: 0.6229 magn: 0.4920 constr: 0.0000 atom: 10 charge: 2.0547 magn: -0.0225 constr: 0.0000 atom: 11 charge: 2.0582 magn: -0.0242 constr: 0.0000 atom: 12 charge: 0.1737 magn: 0.0112 constr: 0.0000 atom: 13 charge: 2.0466 magn: -0.0510 constr: 0.0000 atom: 14 charge: 2.0574 magn: -0.0326 constr: 0.0000 atom: 15 charge: 0.1746 magn: 0.0124 constr: 0.0000 atom: 16 charge: 2.0396 magn: -0.1039 constr: 0.0000 atom: 17 charge: 2.0506 magn: -0.0589 constr: 0.0000 atom: 18 charge: 0.1746 magn: 0.0202 constr: 0.0000 atom: 19 charge: 2.0445 magn: -0.0852 constr: 0.0000 atom: 20 charge: 2.0429 magn: -0.1531 constr: 0.0000 atom: 21 charge: 0.6230 magn: 0.4923 constr: 0.0000 atom: 22 charge: 2.0455 magn: -0.0772 constr: 0.0000 atom: 23 charge: 2.0404 magn: -0.1546 constr: 0.0000 atom: 24 charge: 0.6242 magn: 0.4939 constr: 0.0000 atom: 25 charge: 0.1748 magn: 0.0142 constr: 0.0000 atom: 26 charge: 2.0590 magn: -0.0304 constr: 0.0000 atom: 27 charge: 2.0496 magn: -0.0471 constr: 0.0000 atom: 28 charge: 2.0468 magn: -0.0540 constr: 0.0000 atom: 29 charge: 2.0521 magn: -0.0620 constr: 0.0000 atom: 30 charge: 0.1738 magn: 0.0123 constr: 0.0000 atom: 31 charge: 2.0552 magn: -0.0220 constr: 0.0000 atom: 32 charge: 2.0581 magn: -0.0214 constr: 0.0000 atom: 33 charge: 0.1740 magn: 0.0101 constr: 0.0000 atom: 34 charge: 2.0412 magn: -0.0847 constr: 0.0000 atom: 35 charge: 2.0486 magn: -0.1571 constr: 0.0000 atom: 36 charge: 0.6187 magn: 0.4685 constr: 0.0000 atom: 37 charge: 2.0354 magn: -0.1145 constr: 0.0000 atom: 38 charge: 2.0550 magn: -0.0483 constr: 0.0000 atom: 39 charge: 0.1755 magn: 0.0211 constr: 0.0000 atom: 40 charge: 2.0535 magn: -0.0246 constr: 0.0000 atom: 41 charge: 2.0586 magn: -0.0283 constr: 0.0000 atom: 42 charge: 0.1745 magn: 0.0081 constr: 0.0000 atom: 43 charge: 2.0466 magn: -0.0849 constr: 0.0000 atom: 44 charge: 2.0536 magn: -0.0889 constr: 0.0000 atom: 45 charge: 0.6268 magn: 0.4954 constr: 0.0000 atom: 46 charge: 2.0529 magn: -0.0200 constr: 0.0000 atom: 47 charge: 2.0538 magn: -0.0535 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0118 constr: 0.0000 atom: 49 charge: 0.1747 magn: 0.0119 constr: 0.0000 atom: 50 charge: 2.0513 magn: -0.0327 constr: 0.0000 atom: 51 charge: 2.0483 magn: -0.0487 constr: 0.0000 atom: 52 charge: 2.0504 magn: -0.0438 constr: 0.0000 atom: 53 charge: 2.0597 magn: -0.0267 constr: 0.0000 atom: 54 charge: 0.1748 magn: 0.0113 constr: 0.0000 atom: 55 charge: 2.0475 magn: -0.0877 constr: 0.0000 atom: 56 charge: 2.0471 magn: -0.1468 constr: 0.0000 atom: 57 charge: 0.6188 magn: 0.4680 constr: 0.0000 atom: 58 charge: 2.0446 magn: -0.0875 constr: 0.0000 atom: 59 charge: 2.0436 magn: -0.1360 constr: 0.0000 atom: 60 charge: 0.6182 magn: 0.4605 constr: 0.0000 atom: 61 charge: 2.0462 magn: -0.0556 constr: 0.0000 atom: 62 charge: 2.0488 magn: -0.0514 constr: 0.0000 atom: 63 charge: 0.1753 magn: 0.0151 constr: 0.0000 atom: 64 charge: 2.0454 magn: -0.0582 constr: 0.0000 atom: 65 charge: 2.0565 magn: -0.0535 constr: 0.0000 atom: 66 charge: 0.1750 magn: 0.0162 constr: 0.0000 atom: 67 charge: 2.0519 magn: -0.0220 constr: 0.0000 atom: 68 charge: 2.0602 magn: -0.0221 constr: 0.0000 atom: 69 charge: 0.1745 magn: 0.0111 constr: 0.0000 atom: 70 charge: 2.0545 magn: -0.0248 constr: 0.0000 atom: 71 charge: 2.0566 magn: -0.0231 constr: 0.0000 atom: 72 charge: 0.1739 magn: 0.0115 constr: 0.0000 total cpu time spent up to now is 51794.8 secs total energy = -1791.24861470 Ry Harris-Foulkes estimate = -1791.25001905 Ry estimated scf accuracy < 0.01431989 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 28.13 Bohr mag/cell iteration # 47 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-07, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 0.1739 magn: 0.0141 constr: 0.0000 atom: 2 charge: 2.0522 magn: -0.0531 constr: 0.0000 atom: 3 charge: 2.0488 magn: -0.0555 constr: 0.0000 atom: 4 charge: 2.0419 magn: -0.1006 constr: 0.0000 atom: 5 charge: 2.0535 magn: -0.0520 constr: 0.0000 atom: 6 charge: 0.1746 magn: 0.0200 constr: 0.0000 atom: 7 charge: 2.0420 magn: -0.0739 constr: 0.0000 atom: 8 charge: 2.0395 magn: -0.1669 constr: 0.0000 atom: 9 charge: 0.6230 magn: 0.4924 constr: 0.0000 atom: 10 charge: 2.0547 magn: -0.0215 constr: 0.0000 atom: 11 charge: 2.0584 magn: -0.0230 constr: 0.0000 atom: 12 charge: 0.1737 magn: 0.0107 constr: 0.0000 atom: 13 charge: 2.0466 magn: -0.0503 constr: 0.0000 atom: 14 charge: 2.0575 magn: -0.0315 constr: 0.0000 atom: 15 charge: 0.1745 magn: 0.0119 constr: 0.0000 atom: 16 charge: 2.0397 magn: -0.1040 constr: 0.0000 atom: 17 charge: 2.0508 magn: -0.0582 constr: 0.0000 atom: 18 charge: 0.1745 magn: 0.0198 constr: 0.0000 atom: 19 charge: 2.0445 magn: -0.0847 constr: 0.0000 atom: 20 charge: 2.0432 magn: -0.1534 constr: 0.0000 atom: 21 charge: 0.6233 magn: 0.4928 constr: 0.0000 atom: 22 charge: 2.0456 magn: -0.0768 constr: 0.0000 atom: 23 charge: 2.0411 magn: -0.1548 constr: 0.0000 atom: 24 charge: 0.6239 magn: 0.4940 constr: 0.0000 atom: 25 charge: 0.1747 magn: 0.0136 constr: 0.0000 atom: 26 charge: 2.0595 magn: -0.0290 constr: 0.0000 atom: 27 charge: 2.0495 magn: -0.0462 constr: 0.0000 atom: 28 charge: 2.0468 magn: -0.0534 constr: 0.0000 atom: 29 charge: 2.0523 magn: -0.0614 constr: 0.0000 atom: 30 charge: 0.1738 magn: 0.0119 constr: 0.0000 atom: 31 charge: 2.0553 magn: -0.0209 constr: 0.0000 atom: 32 charge: 2.0583 magn: -0.0201 constr: 0.0000 atom: 33 charge: 0.1739 magn: 0.0096 constr: 0.0000 atom: 34 charge: 2.0415 magn: -0.0841 constr: 0.0000 atom: 35 charge: 2.0485 magn: -0.1573 constr: 0.0000 atom: 36 charge: 0.6192 magn: 0.4693 constr: 0.0000 atom: 37 charge: 2.0353 magn: -0.1148 constr: 0.0000 atom: 38 charge: 2.0554 magn: -0.0475 constr: 0.0000 atom: 39 charge: 0.1754 magn: 0.0207 constr: 0.0000 atom: 40 charge: 2.0534 magn: -0.0235 constr: 0.0000 atom: 41 charge: 2.0584 magn: -0.0272 constr: 0.0000 atom: 42 charge: 0.1745 magn: 0.0074 constr: 0.0000 atom: 43 charge: 2.0467 magn: -0.0844 constr: 0.0000 atom: 44 charge: 2.0538 magn: -0.0883 constr: 0.0000 atom: 45 charge: 0.6262 magn: 0.4948 constr: 0.0000 atom: 46 charge: 2.0530 magn: -0.0188 constr: 0.0000 atom: 47 charge: 2.0534 magn: -0.0528 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0112 constr: 0.0000 atom: 49 charge: 0.1745 magn: 0.0114 constr: 0.0000 atom: 50 charge: 2.0514 magn: -0.0317 constr: 0.0000 atom: 51 charge: 2.0484 magn: -0.0481 constr: 0.0000 atom: 52 charge: 2.0503 magn: -0.0432 constr: 0.0000 atom: 53 charge: 2.0596 magn: -0.0256 constr: 0.0000 atom: 54 charge: 0.1747 magn: 0.0108 constr: 0.0000 atom: 55 charge: 2.0473 magn: -0.0873 constr: 0.0000 atom: 56 charge: 2.0473 magn: -0.1468 constr: 0.0000 atom: 57 charge: 0.6190 magn: 0.4680 constr: 0.0000 atom: 58 charge: 2.0440 magn: -0.0874 constr: 0.0000 atom: 59 charge: 2.0436 magn: -0.1362 constr: 0.0000 atom: 60 charge: 0.6184 magn: 0.4607 constr: 0.0000 atom: 61 charge: 2.0462 magn: -0.0551 constr: 0.0000 atom: 62 charge: 2.0491 magn: -0.0507 constr: 0.0000 atom: 63 charge: 0.1752 magn: 0.0148 constr: 0.0000 atom: 64 charge: 2.0455 magn: -0.0576 constr: 0.0000 atom: 65 charge: 2.0566 magn: -0.0528 constr: 0.0000 atom: 66 charge: 0.1749 magn: 0.0158 constr: 0.0000 atom: 67 charge: 2.0519 magn: -0.0212 constr: 0.0000 atom: 68 charge: 2.0604 magn: -0.0211 constr: 0.0000 atom: 69 charge: 0.1744 magn: 0.0106 constr: 0.0000 atom: 70 charge: 2.0547 magn: -0.0239 constr: 0.0000 atom: 71 charge: 2.0568 magn: -0.0220 constr: 0.0000 atom: 72 charge: 0.1738 magn: 0.0110 constr: 0.0000 total cpu time spent up to now is 52427.1 secs total energy = -1791.24945224 Ry Harris-Foulkes estimate = -1791.24950936 Ry estimated scf accuracy < 0.00145121 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 28.13 Bohr mag/cell iteration # 48 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 0.1738 magn: 0.0138 constr: 0.0000 atom: 2 charge: 2.0521 magn: -0.0527 constr: 0.0000 atom: 3 charge: 2.0487 magn: -0.0551 constr: 0.0000 atom: 4 charge: 2.0421 magn: -0.1004 constr: 0.0000 atom: 5 charge: 2.0536 magn: -0.0513 constr: 0.0000 atom: 6 charge: 0.1746 magn: 0.0196 constr: 0.0000 atom: 7 charge: 2.0423 magn: -0.0733 constr: 0.0000 atom: 8 charge: 2.0397 magn: -0.1670 constr: 0.0000 atom: 9 charge: 0.6232 magn: 0.4929 constr: 0.0000 atom: 10 charge: 2.0546 magn: -0.0207 constr: 0.0000 atom: 11 charge: 2.0584 magn: -0.0220 constr: 0.0000 atom: 12 charge: 0.1736 magn: 0.0103 constr: 0.0000 atom: 13 charge: 2.0466 magn: -0.0498 constr: 0.0000 atom: 14 charge: 2.0575 magn: -0.0306 constr: 0.0000 atom: 15 charge: 0.1745 magn: 0.0115 constr: 0.0000 atom: 16 charge: 2.0398 magn: -0.1040 constr: 0.0000 atom: 17 charge: 2.0508 magn: -0.0576 constr: 0.0000 atom: 18 charge: 0.1744 magn: 0.0194 constr: 0.0000 atom: 19 charge: 2.0445 magn: -0.0844 constr: 0.0000 atom: 20 charge: 2.0434 magn: -0.1537 constr: 0.0000 atom: 21 charge: 0.6232 magn: 0.4930 constr: 0.0000 atom: 22 charge: 2.0456 magn: -0.0766 constr: 0.0000 atom: 23 charge: 2.0404 magn: -0.1557 constr: 0.0000 atom: 24 charge: 0.6240 magn: 0.4944 constr: 0.0000 atom: 25 charge: 0.1747 magn: 0.0131 constr: 0.0000 atom: 26 charge: 2.0595 magn: -0.0279 constr: 0.0000 atom: 27 charge: 2.0494 magn: -0.0454 constr: 0.0000 atom: 28 charge: 2.0469 magn: -0.0528 constr: 0.0000 atom: 29 charge: 2.0522 magn: -0.0610 constr: 0.0000 atom: 30 charge: 0.1737 magn: 0.0116 constr: 0.0000 atom: 31 charge: 2.0552 magn: -0.0200 constr: 0.0000 atom: 32 charge: 2.0583 magn: -0.0190 constr: 0.0000 atom: 33 charge: 0.1739 magn: 0.0091 constr: 0.0000 atom: 34 charge: 2.0415 magn: -0.0837 constr: 0.0000 atom: 35 charge: 2.0484 magn: -0.1576 constr: 0.0000 atom: 36 charge: 0.6192 magn: 0.4696 constr: 0.0000 atom: 37 charge: 2.0355 magn: -0.1149 constr: 0.0000 atom: 38 charge: 2.0554 magn: -0.0470 constr: 0.0000 atom: 39 charge: 0.1754 magn: 0.0204 constr: 0.0000 atom: 40 charge: 2.0533 magn: -0.0226 constr: 0.0000 atom: 41 charge: 2.0584 magn: -0.0262 constr: 0.0000 atom: 42 charge: 0.1744 magn: 0.0069 constr: 0.0000 atom: 43 charge: 2.0465 magn: -0.0841 constr: 0.0000 atom: 44 charge: 2.0535 magn: -0.0881 constr: 0.0000 atom: 45 charge: 0.6266 magn: 0.4952 constr: 0.0000 atom: 46 charge: 2.0530 magn: -0.0178 constr: 0.0000 atom: 47 charge: 2.0536 magn: -0.0519 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0107 constr: 0.0000 atom: 49 charge: 0.1745 magn: 0.0110 constr: 0.0000 atom: 50 charge: 2.0515 magn: -0.0307 constr: 0.0000 atom: 51 charge: 2.0485 magn: -0.0475 constr: 0.0000 atom: 52 charge: 2.0504 magn: -0.0426 constr: 0.0000 atom: 53 charge: 2.0597 magn: -0.0246 constr: 0.0000 atom: 54 charge: 0.1747 magn: 0.0104 constr: 0.0000 atom: 55 charge: 2.0473 magn: -0.0869 constr: 0.0000 atom: 56 charge: 2.0472 magn: -0.1470 constr: 0.0000 atom: 57 charge: 0.6187 magn: 0.4677 constr: 0.0000 atom: 58 charge: 2.0443 magn: -0.0869 constr: 0.0000 atom: 59 charge: 2.0437 magn: -0.1364 constr: 0.0000 atom: 60 charge: 0.6181 magn: 0.4605 constr: 0.0000 atom: 61 charge: 2.0462 magn: -0.0547 constr: 0.0000 atom: 62 charge: 2.0490 magn: -0.0501 constr: 0.0000 atom: 63 charge: 0.1751 magn: 0.0145 constr: 0.0000 atom: 64 charge: 2.0455 magn: -0.0571 constr: 0.0000 atom: 65 charge: 2.0566 magn: -0.0523 constr: 0.0000 atom: 66 charge: 0.1749 magn: 0.0155 constr: 0.0000 atom: 67 charge: 2.0520 magn: -0.0204 constr: 0.0000 atom: 68 charge: 2.0605 magn: -0.0201 constr: 0.0000 atom: 69 charge: 0.1744 magn: 0.0101 constr: 0.0000 atom: 70 charge: 2.0547 magn: -0.0230 constr: 0.0000 atom: 71 charge: 2.0568 magn: -0.0210 constr: 0.0000 atom: 72 charge: 0.1737 magn: 0.0106 constr: 0.0000 total cpu time spent up to now is 53063.0 secs total energy = -1791.24960695 Ry Harris-Foulkes estimate = -1791.24965051 Ry estimated scf accuracy < 0.00080398 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 28.05 Bohr mag/cell iteration # 49 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 0.1738 magn: 0.0134 constr: 0.0000 atom: 2 charge: 2.0523 magn: -0.0517 constr: 0.0000 atom: 3 charge: 2.0488 magn: -0.0542 constr: 0.0000 atom: 4 charge: 2.0428 magn: -0.0998 constr: 0.0000 atom: 5 charge: 2.0538 magn: -0.0499 constr: 0.0000 atom: 6 charge: 0.1745 magn: 0.0188 constr: 0.0000 atom: 7 charge: 2.0423 magn: -0.0723 constr: 0.0000 atom: 8 charge: 2.0396 magn: -0.1674 constr: 0.0000 atom: 9 charge: 0.6228 magn: 0.4928 constr: 0.0000 atom: 10 charge: 2.0545 magn: -0.0191 constr: 0.0000 atom: 11 charge: 2.0584 magn: -0.0200 constr: 0.0000 atom: 12 charge: 0.1737 magn: 0.0094 constr: 0.0000 atom: 13 charge: 2.0466 magn: -0.0486 constr: 0.0000 atom: 14 charge: 2.0575 magn: -0.0288 constr: 0.0000 atom: 15 charge: 0.1746 magn: 0.0106 constr: 0.0000 atom: 16 charge: 2.0392 magn: -0.1041 constr: 0.0000 atom: 17 charge: 2.0510 magn: -0.0565 constr: 0.0000 atom: 18 charge: 0.1744 magn: 0.0187 constr: 0.0000 atom: 19 charge: 2.0449 magn: -0.0834 constr: 0.0000 atom: 20 charge: 2.0435 magn: -0.1541 constr: 0.0000 atom: 21 charge: 0.6232 magn: 0.4933 constr: 0.0000 atom: 22 charge: 2.0455 magn: -0.0758 constr: 0.0000 atom: 23 charge: 2.0399 magn: -0.1566 constr: 0.0000 atom: 24 charge: 0.6241 magn: 0.4949 constr: 0.0000 atom: 25 charge: 0.1748 magn: 0.0121 constr: 0.0000 atom: 26 charge: 2.0596 magn: -0.0256 constr: 0.0000 atom: 27 charge: 2.0492 magn: -0.0438 constr: 0.0000 atom: 28 charge: 2.0469 magn: -0.0518 constr: 0.0000 atom: 29 charge: 2.0523 magn: -0.0601 constr: 0.0000 atom: 30 charge: 0.1738 magn: 0.0110 constr: 0.0000 atom: 31 charge: 2.0552 magn: -0.0183 constr: 0.0000 atom: 32 charge: 2.0582 magn: -0.0169 constr: 0.0000 atom: 33 charge: 0.1740 magn: 0.0081 constr: 0.0000 atom: 34 charge: 2.0420 magn: -0.0827 constr: 0.0000 atom: 35 charge: 2.0484 magn: -0.1576 constr: 0.0000 atom: 36 charge: 0.6192 magn: 0.4699 constr: 0.0000 atom: 37 charge: 2.0355 magn: -0.1150 constr: 0.0000 atom: 38 charge: 2.0554 magn: -0.0457 constr: 0.0000 atom: 39 charge: 0.1754 magn: 0.0197 constr: 0.0000 atom: 40 charge: 2.0531 magn: -0.0207 constr: 0.0000 atom: 41 charge: 2.0582 magn: -0.0244 constr: 0.0000 atom: 42 charge: 0.1745 magn: 0.0058 constr: 0.0000 atom: 43 charge: 2.0464 magn: -0.0832 constr: 0.0000 atom: 44 charge: 2.0535 magn: -0.0872 constr: 0.0000 atom: 45 charge: 0.6263 magn: 0.4949 constr: 0.0000 atom: 46 charge: 2.0530 magn: -0.0157 constr: 0.0000 atom: 47 charge: 2.0534 magn: -0.0503 constr: 0.0000 atom: 48 charge: 0.1740 magn: 0.0098 constr: 0.0000 atom: 49 charge: 0.1745 magn: 0.0100 constr: 0.0000 atom: 50 charge: 2.0515 magn: -0.0289 constr: 0.0000 atom: 51 charge: 2.0485 magn: -0.0463 constr: 0.0000 atom: 52 charge: 2.0500 magn: -0.0415 constr: 0.0000 atom: 53 charge: 2.0593 magn: -0.0227 constr: 0.0000 atom: 54 charge: 0.1747 magn: 0.0095 constr: 0.0000 atom: 55 charge: 2.0475 magn: -0.0860 constr: 0.0000 atom: 56 charge: 2.0469 magn: -0.1472 constr: 0.0000 atom: 57 charge: 0.6189 magn: 0.4677 constr: 0.0000 atom: 58 charge: 2.0449 magn: -0.0858 constr: 0.0000 atom: 59 charge: 2.0437 magn: -0.1366 constr: 0.0000 atom: 60 charge: 0.6182 magn: 0.4607 constr: 0.0000 atom: 61 charge: 2.0461 magn: -0.0538 constr: 0.0000 atom: 62 charge: 2.0489 magn: -0.0490 constr: 0.0000 atom: 63 charge: 0.1751 magn: 0.0140 constr: 0.0000 atom: 64 charge: 2.0452 magn: -0.0561 constr: 0.0000 atom: 65 charge: 2.0563 magn: -0.0512 constr: 0.0000 atom: 66 charge: 0.1749 magn: 0.0148 constr: 0.0000 atom: 67 charge: 2.0518 magn: -0.0189 constr: 0.0000 atom: 68 charge: 2.0603 magn: -0.0182 constr: 0.0000 atom: 69 charge: 0.1744 magn: 0.0092 constr: 0.0000 atom: 70 charge: 2.0546 magn: -0.0213 constr: 0.0000 atom: 71 charge: 2.0568 magn: -0.0191 constr: 0.0000 atom: 72 charge: 0.1736 magn: 0.0097 constr: 0.0000 total cpu time spent up to now is 53744.0 secs total energy = -1791.24984837 Ry Harris-Foulkes estimate = -1791.24978847 Ry estimated scf accuracy < 0.00085574 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 27.97 Bohr mag/cell iteration # 50 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 4.5 Magnetic moment per site: atom: 1 charge: 0.1738 magn: 0.0133 constr: 0.0000 atom: 2 charge: 2.0522 magn: -0.0517 constr: 0.0000 atom: 3 charge: 2.0487 magn: -0.0541 constr: 0.0000 atom: 4 charge: 2.0424 magn: -0.1000 constr: 0.0000 atom: 5 charge: 2.0537 magn: -0.0498 constr: 0.0000 atom: 6 charge: 0.1745 magn: 0.0188 constr: 0.0000 atom: 7 charge: 2.0422 magn: -0.0722 constr: 0.0000 atom: 8 charge: 2.0395 magn: -0.1674 constr: 0.0000 atom: 9 charge: 0.6232 magn: 0.4932 constr: 0.0000 atom: 10 charge: 2.0546 magn: -0.0190 constr: 0.0000 atom: 11 charge: 2.0584 magn: -0.0198 constr: 0.0000 atom: 12 charge: 0.1737 magn: 0.0093 constr: 0.0000 atom: 13 charge: 2.0465 magn: -0.0486 constr: 0.0000 atom: 14 charge: 2.0574 magn: -0.0287 constr: 0.0000 atom: 15 charge: 0.1745 magn: 0.0105 constr: 0.0000 atom: 16 charge: 2.0392 magn: -0.1040 constr: 0.0000 atom: 17 charge: 2.0508 magn: -0.0564 constr: 0.0000 atom: 18 charge: 0.1744 magn: 0.0186 constr: 0.0000 atom: 19 charge: 2.0445 magn: -0.0835 constr: 0.0000 atom: 20 charge: 2.0434 magn: -0.1542 constr: 0.0000 atom: 21 charge: 0.6230 magn: 0.4932 constr: 0.0000 atom: 22 charge: 2.0454 magn: -0.0758 constr: 0.0000 atom: 23 charge: 2.0403 magn: -0.1565 constr: 0.0000 atom: 24 charge: 0.6241 magn: 0.4949 constr: 0.0000 atom: 25 charge: 0.1747 magn: 0.0120 constr: 0.0000 atom: 26 charge: 2.0594 magn: -0.0255 constr: 0.0000 atom: 27 charge: 2.0494 magn: -0.0436 constr: 0.0000 atom: 28 charge: 2.0469 magn: -0.0517 constr: 0.0000 atom: 29 charge: 2.0523 magn: -0.0601 constr: 0.0000 atom: 30 charge: 0.1738 magn: 0.0110 constr: 0.0000 atom: 31 charge: 2.0552 magn: -0.0181 constr: 0.0000 atom: 32 charge: 2.0582 magn: -0.0167 constr: 0.0000 atom: 33 charge: 0.1739 magn: 0.0080 constr: 0.0000 atom: 34 charge: 2.0418 magn: -0.0827 constr: 0.0000 atom: 35 charge: 2.0485 magn: -0.1575 constr: 0.0000 atom: 36 charge: 0.6191 magn: 0.4699 constr: 0.0000 atom: 37 charge: 2.0355 magn: -0.1150 constr: 0.0000 atom: 38 charge: 2.0552 magn: -0.0457 constr: 0.0000 atom: 39 charge: 0.1754 magn: 0.0197 constr: 0.0000 atom: 40 charge: 2.0533 magn: -0.0205 constr: 0.0000 atom: 41 charge: 2.0583 magn: -0.0242 constr: 0.0000 atom: 42 charge: 0.1745 magn: 0.0057 constr: 0.0000 atom: 43 charge: 2.0464 magn: -0.0831 constr: 0.0000 atom: 44 charge: 2.0535 magn: -0.0872 constr: 0.0000 atom: 45 charge: 0.6264 magn: 0.4950 constr: 0.0000 atom: 46 charge: 2.0530 magn: -0.0155 constr: 0.0000 atom: 47 charge: 2.0537 magn: -0.0501 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0097 constr: 0.0000 atom: 49 charge: 0.1745 magn: 0.0100 constr: 0.0000 atom: 50 charge: 2.0515 magn: -0.0288 constr: 0.0000 atom: 51 charge: 2.0486 magn: -0.0462 constr: 0.0000 atom: 52 charge: 2.0502 magn: -0.0414 constr: 0.0000 atom: 53 charge: 2.0595 magn: -0.0225 constr: 0.0000 atom: 54 charge: 0.1747 magn: 0.0094 constr: 0.0000 atom: 55 charge: 2.0477 magn: -0.0857 constr: 0.0000 atom: 56 charge: 2.0471 magn: -0.1470 constr: 0.0000 atom: 57 charge: 0.6190 magn: 0.4678 constr: 0.0000 atom: 58 charge: 2.0446 magn: -0.0859 constr: 0.0000 atom: 59 charge: 2.0439 magn: -0.1365 constr: 0.0000 atom: 60 charge: 0.6180 magn: 0.4605 constr: 0.0000 atom: 61 charge: 2.0461 magn: -0.0537 constr: 0.0000 atom: 62 charge: 2.0489 magn: -0.0489 constr: 0.0000 atom: 63 charge: 0.1751 magn: 0.0140 constr: 0.0000 atom: 64 charge: 2.0452 magn: -0.0559 constr: 0.0000 atom: 65 charge: 2.0563 magn: -0.0511 constr: 0.0000 atom: 66 charge: 0.1749 magn: 0.0147 constr: 0.0000 atom: 67 charge: 2.0519 magn: -0.0188 constr: 0.0000 atom: 68 charge: 2.0602 magn: -0.0180 constr: 0.0000 atom: 69 charge: 0.1744 magn: 0.0092 constr: 0.0000 atom: 70 charge: 2.0546 magn: -0.0212 constr: 0.0000 atom: 71 charge: 2.0568 magn: -0.0189 constr: 0.0000 atom: 72 charge: 0.1737 magn: 0.0096 constr: 0.0000 total cpu time spent up to now is 54700.9 secs total energy = -1791.24994773 Ry Harris-Foulkes estimate = -1791.25011374 Ry estimated scf accuracy < 0.00106895 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 27.78 Bohr mag/cell iteration # 51 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 0.1738 magn: 0.0129 constr: 0.0000 atom: 2 charge: 2.0522 magn: -0.0508 constr: 0.0000 atom: 3 charge: 2.0487 magn: -0.0532 constr: 0.0000 atom: 4 charge: 2.0421 magn: -0.0998 constr: 0.0000 atom: 5 charge: 2.0537 magn: -0.0484 constr: 0.0000 atom: 6 charge: 0.1745 magn: 0.0181 constr: 0.0000 atom: 7 charge: 2.0421 magn: -0.0712 constr: 0.0000 atom: 8 charge: 2.0394 magn: -0.1676 constr: 0.0000 atom: 9 charge: 0.6233 magn: 0.4934 constr: 0.0000 atom: 10 charge: 2.0547 magn: -0.0173 constr: 0.0000 atom: 11 charge: 2.0584 magn: -0.0178 constr: 0.0000 atom: 12 charge: 0.1736 magn: 0.0084 constr: 0.0000 atom: 13 charge: 2.0466 magn: -0.0474 constr: 0.0000 atom: 14 charge: 2.0574 magn: -0.0268 constr: 0.0000 atom: 15 charge: 0.1745 magn: 0.0097 constr: 0.0000 atom: 16 charge: 2.0392 magn: -0.1038 constr: 0.0000 atom: 17 charge: 2.0507 magn: -0.0553 constr: 0.0000 atom: 18 charge: 0.1744 magn: 0.0179 constr: 0.0000 atom: 19 charge: 2.0445 magn: -0.0826 constr: 0.0000 atom: 20 charge: 2.0433 magn: -0.1545 constr: 0.0000 atom: 21 charge: 0.6231 magn: 0.4937 constr: 0.0000 atom: 22 charge: 2.0453 magn: -0.0751 constr: 0.0000 atom: 23 charge: 2.0409 magn: -0.1568 constr: 0.0000 atom: 24 charge: 0.6240 magn: 0.4952 constr: 0.0000 atom: 25 charge: 0.1747 magn: 0.0110 constr: 0.0000 atom: 26 charge: 2.0592 magn: -0.0233 constr: 0.0000 atom: 27 charge: 2.0496 magn: -0.0419 constr: 0.0000 atom: 28 charge: 2.0468 magn: -0.0507 constr: 0.0000 atom: 29 charge: 2.0524 magn: -0.0592 constr: 0.0000 atom: 30 charge: 0.1737 magn: 0.0103 constr: 0.0000 atom: 31 charge: 2.0553 magn: -0.0164 constr: 0.0000 atom: 32 charge: 2.0582 magn: -0.0145 constr: 0.0000 atom: 33 charge: 0.1739 magn: 0.0069 constr: 0.0000 atom: 34 charge: 2.0417 magn: -0.0819 constr: 0.0000 atom: 35 charge: 2.0483 magn: -0.1577 constr: 0.0000 atom: 36 charge: 0.6192 magn: 0.4703 constr: 0.0000 atom: 37 charge: 2.0354 magn: -0.1151 constr: 0.0000 atom: 38 charge: 2.0552 magn: -0.0446 constr: 0.0000 atom: 39 charge: 0.1754 magn: 0.0190 constr: 0.0000 atom: 40 charge: 2.0535 magn: -0.0185 constr: 0.0000 atom: 41 charge: 2.0585 magn: -0.0222 constr: 0.0000 atom: 42 charge: 0.1744 magn: 0.0046 constr: 0.0000 atom: 43 charge: 2.0465 magn: -0.0822 constr: 0.0000 atom: 44 charge: 2.0537 magn: -0.0863 constr: 0.0000 atom: 45 charge: 0.6262 magn: 0.4949 constr: 0.0000 atom: 46 charge: 2.0530 magn: -0.0134 constr: 0.0000 atom: 47 charge: 2.0538 magn: -0.0485 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0086 constr: 0.0000 atom: 49 charge: 0.1745 magn: 0.0090 constr: 0.0000 atom: 50 charge: 2.0514 magn: -0.0270 constr: 0.0000 atom: 51 charge: 2.0486 magn: -0.0450 constr: 0.0000 atom: 52 charge: 2.0503 magn: -0.0402 constr: 0.0000 atom: 53 charge: 2.0595 magn: -0.0206 constr: 0.0000 atom: 54 charge: 0.1747 magn: 0.0085 constr: 0.0000 atom: 55 charge: 2.0476 magn: -0.0849 constr: 0.0000 atom: 56 charge: 2.0474 magn: -0.1468 constr: 0.0000 atom: 57 charge: 0.6187 magn: 0.4674 constr: 0.0000 atom: 58 charge: 2.0444 magn: -0.0850 constr: 0.0000 atom: 59 charge: 2.0439 magn: -0.1365 constr: 0.0000 atom: 60 charge: 0.6183 magn: 0.4609 constr: 0.0000 atom: 61 charge: 2.0461 magn: -0.0528 constr: 0.0000 atom: 62 charge: 2.0489 magn: -0.0478 constr: 0.0000 atom: 63 charge: 0.1751 magn: 0.0135 constr: 0.0000 atom: 64 charge: 2.0452 magn: -0.0549 constr: 0.0000 atom: 65 charge: 2.0563 magn: -0.0499 constr: 0.0000 atom: 66 charge: 0.1749 magn: 0.0140 constr: 0.0000 atom: 67 charge: 2.0519 magn: -0.0173 constr: 0.0000 atom: 68 charge: 2.0601 magn: -0.0161 constr: 0.0000 atom: 69 charge: 0.1743 magn: 0.0082 constr: 0.0000 atom: 70 charge: 2.0546 magn: -0.0195 constr: 0.0000 atom: 71 charge: 2.0567 magn: -0.0170 constr: 0.0000 atom: 72 charge: 0.1736 magn: 0.0087 constr: 0.0000 total cpu time spent up to now is 55341.5 secs total energy = -1791.25011764 Ry Harris-Foulkes estimate = -1791.25011273 Ry estimated scf accuracy < 0.00106961 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 27.76 Bohr mag/cell iteration # 52 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 0.1738 magn: 0.0130 constr: 0.0000 atom: 2 charge: 2.0520 magn: -0.0510 constr: 0.0000 atom: 3 charge: 2.0487 magn: -0.0534 constr: 0.0000 atom: 4 charge: 2.0421 magn: -0.0999 constr: 0.0000 atom: 5 charge: 2.0536 magn: -0.0488 constr: 0.0000 atom: 6 charge: 0.1745 magn: 0.0182 constr: 0.0000 atom: 7 charge: 2.0421 magn: -0.0714 constr: 0.0000 atom: 8 charge: 2.0399 magn: -0.1673 constr: 0.0000 atom: 9 charge: 0.6229 magn: 0.4930 constr: 0.0000 atom: 10 charge: 2.0547 magn: -0.0177 constr: 0.0000 atom: 11 charge: 2.0584 magn: -0.0183 constr: 0.0000 atom: 12 charge: 0.1736 magn: 0.0086 constr: 0.0000 atom: 13 charge: 2.0466 magn: -0.0476 constr: 0.0000 atom: 14 charge: 2.0575 magn: -0.0273 constr: 0.0000 atom: 15 charge: 0.1745 magn: 0.0098 constr: 0.0000 atom: 16 charge: 2.0399 magn: -0.1036 constr: 0.0000 atom: 17 charge: 2.0506 magn: -0.0556 constr: 0.0000 atom: 18 charge: 0.1744 magn: 0.0181 constr: 0.0000 atom: 19 charge: 2.0445 magn: -0.0829 constr: 0.0000 atom: 20 charge: 2.0433 magn: -0.1544 constr: 0.0000 atom: 21 charge: 0.6232 magn: 0.4936 constr: 0.0000 atom: 22 charge: 2.0456 magn: -0.0752 constr: 0.0000 atom: 23 charge: 2.0405 magn: -0.1568 constr: 0.0000 atom: 24 charge: 0.6243 magn: 0.4954 constr: 0.0000 atom: 25 charge: 0.1747 magn: 0.0112 constr: 0.0000 atom: 26 charge: 2.0593 magn: -0.0239 constr: 0.0000 atom: 27 charge: 2.0495 magn: -0.0423 constr: 0.0000 atom: 28 charge: 2.0468 magn: -0.0509 constr: 0.0000 atom: 29 charge: 2.0521 magn: -0.0595 constr: 0.0000 atom: 30 charge: 0.1737 magn: 0.0104 constr: 0.0000 atom: 31 charge: 2.0552 magn: -0.0168 constr: 0.0000 atom: 32 charge: 2.0582 magn: -0.0151 constr: 0.0000 atom: 33 charge: 0.1739 magn: 0.0072 constr: 0.0000 atom: 34 charge: 2.0414 magn: -0.0822 constr: 0.0000 atom: 35 charge: 2.0487 magn: -0.1575 constr: 0.0000 atom: 36 charge: 0.6193 magn: 0.4703 constr: 0.0000 atom: 37 charge: 2.0355 magn: -0.1150 constr: 0.0000 atom: 38 charge: 2.0552 magn: -0.0448 constr: 0.0000 atom: 39 charge: 0.1754 magn: 0.0192 constr: 0.0000 atom: 40 charge: 2.0534 magn: -0.0189 constr: 0.0000 atom: 41 charge: 2.0585 magn: -0.0226 constr: 0.0000 atom: 42 charge: 0.1744 magn: 0.0048 constr: 0.0000 atom: 43 charge: 2.0464 magn: -0.0824 constr: 0.0000 atom: 44 charge: 2.0533 magn: -0.0867 constr: 0.0000 atom: 45 charge: 0.6264 magn: 0.4950 constr: 0.0000 atom: 46 charge: 2.0530 magn: -0.0140 constr: 0.0000 atom: 47 charge: 2.0536 magn: -0.0489 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0089 constr: 0.0000 atom: 49 charge: 0.1745 magn: 0.0093 constr: 0.0000 atom: 50 charge: 2.0514 magn: -0.0274 constr: 0.0000 atom: 51 charge: 2.0484 magn: -0.0453 constr: 0.0000 atom: 52 charge: 2.0504 magn: -0.0404 constr: 0.0000 atom: 53 charge: 2.0596 magn: -0.0210 constr: 0.0000 atom: 54 charge: 0.1747 magn: 0.0087 constr: 0.0000 atom: 55 charge: 2.0474 magn: -0.0851 constr: 0.0000 atom: 56 charge: 2.0472 magn: -0.1469 constr: 0.0000 atom: 57 charge: 0.6188 magn: 0.4675 constr: 0.0000 atom: 58 charge: 2.0443 magn: -0.0852 constr: 0.0000 atom: 59 charge: 2.0436 magn: -0.1366 constr: 0.0000 atom: 60 charge: 0.6182 magn: 0.4608 constr: 0.0000 atom: 61 charge: 2.0462 magn: -0.0530 constr: 0.0000 atom: 62 charge: 2.0488 magn: -0.0482 constr: 0.0000 atom: 63 charge: 0.1751 magn: 0.0136 constr: 0.0000 atom: 64 charge: 2.0454 magn: -0.0551 constr: 0.0000 atom: 65 charge: 2.0565 magn: -0.0502 constr: 0.0000 atom: 66 charge: 0.1749 magn: 0.0142 constr: 0.0000 atom: 67 charge: 2.0519 magn: -0.0176 constr: 0.0000 atom: 68 charge: 2.0603 magn: -0.0166 constr: 0.0000 atom: 69 charge: 0.1744 magn: 0.0085 constr: 0.0000 atom: 70 charge: 2.0546 magn: -0.0199 constr: 0.0000 atom: 71 charge: 2.0567 magn: -0.0175 constr: 0.0000 atom: 72 charge: 0.1737 magn: 0.0089 constr: 0.0000 total cpu time spent up to now is 56046.6 secs total energy = -1791.25015960 Ry Harris-Foulkes estimate = -1791.25027622 Ry estimated scf accuracy < 0.00032632 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 27.62 Bohr mag/cell iteration # 53 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-08, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 0.1738 magn: 0.0128 constr: 0.0000 atom: 2 charge: 2.0521 magn: -0.0508 constr: 0.0000 atom: 3 charge: 2.0487 magn: -0.0532 constr: 0.0000 atom: 4 charge: 2.0421 magn: -0.0998 constr: 0.0000 atom: 5 charge: 2.0535 magn: -0.0484 constr: 0.0000 atom: 6 charge: 0.1745 magn: 0.0181 constr: 0.0000 atom: 7 charge: 2.0422 magn: -0.0712 constr: 0.0000 atom: 8 charge: 2.0401 magn: -0.1672 constr: 0.0000 atom: 9 charge: 0.6230 magn: 0.4931 constr: 0.0000 atom: 10 charge: 2.0547 magn: -0.0172 constr: 0.0000 atom: 11 charge: 2.0584 magn: -0.0177 constr: 0.0000 atom: 12 charge: 0.1736 magn: 0.0084 constr: 0.0000 atom: 13 charge: 2.0467 magn: -0.0472 constr: 0.0000 atom: 14 charge: 2.0576 magn: -0.0268 constr: 0.0000 atom: 15 charge: 0.1745 magn: 0.0096 constr: 0.0000 atom: 16 charge: 2.0400 magn: -0.1035 constr: 0.0000 atom: 17 charge: 2.0508 magn: -0.0552 constr: 0.0000 atom: 18 charge: 0.1744 magn: 0.0179 constr: 0.0000 atom: 19 charge: 2.0447 magn: -0.0825 constr: 0.0000 atom: 20 charge: 2.0431 magn: -0.1546 constr: 0.0000 atom: 21 charge: 0.6233 magn: 0.4937 constr: 0.0000 atom: 22 charge: 2.0456 magn: -0.0751 constr: 0.0000 atom: 23 charge: 2.0403 magn: -0.1570 constr: 0.0000 atom: 24 charge: 0.6238 magn: 0.4949 constr: 0.0000 atom: 25 charge: 0.1747 magn: 0.0109 constr: 0.0000 atom: 26 charge: 2.0594 magn: -0.0234 constr: 0.0000 atom: 27 charge: 2.0494 magn: -0.0418 constr: 0.0000 atom: 28 charge: 2.0469 magn: -0.0506 constr: 0.0000 atom: 29 charge: 2.0521 magn: -0.0593 constr: 0.0000 atom: 30 charge: 0.1737 magn: 0.0103 constr: 0.0000 atom: 31 charge: 2.0552 magn: -0.0163 constr: 0.0000 atom: 32 charge: 2.0583 magn: -0.0145 constr: 0.0000 atom: 33 charge: 0.1739 magn: 0.0069 constr: 0.0000 atom: 34 charge: 2.0415 magn: -0.0819 constr: 0.0000 atom: 35 charge: 2.0488 magn: -0.1573 constr: 0.0000 atom: 36 charge: 0.6194 magn: 0.4704 constr: 0.0000 atom: 37 charge: 2.0356 magn: -0.1149 constr: 0.0000 atom: 38 charge: 2.0554 magn: -0.0445 constr: 0.0000 atom: 39 charge: 0.1754 magn: 0.0190 constr: 0.0000 atom: 40 charge: 2.0533 magn: -0.0183 constr: 0.0000 atom: 41 charge: 2.0585 magn: -0.0221 constr: 0.0000 atom: 42 charge: 0.1744 magn: 0.0045 constr: 0.0000 atom: 43 charge: 2.0467 magn: -0.0819 constr: 0.0000 atom: 44 charge: 2.0535 magn: -0.0862 constr: 0.0000 atom: 45 charge: 0.6266 magn: 0.4952 constr: 0.0000 atom: 46 charge: 2.0530 magn: -0.0134 constr: 0.0000 atom: 47 charge: 2.0534 magn: -0.0485 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0086 constr: 0.0000 atom: 49 charge: 0.1745 magn: 0.0090 constr: 0.0000 atom: 50 charge: 2.0514 magn: -0.0269 constr: 0.0000 atom: 51 charge: 2.0484 magn: -0.0450 constr: 0.0000 atom: 52 charge: 2.0504 magn: -0.0401 constr: 0.0000 atom: 53 charge: 2.0597 magn: -0.0205 constr: 0.0000 atom: 54 charge: 0.1747 magn: 0.0085 constr: 0.0000 atom: 55 charge: 2.0472 magn: -0.0849 constr: 0.0000 atom: 56 charge: 2.0471 magn: -0.1469 constr: 0.0000 atom: 57 charge: 0.6188 magn: 0.4674 constr: 0.0000 atom: 58 charge: 2.0441 magn: -0.0851 constr: 0.0000 atom: 59 charge: 2.0436 magn: -0.1366 constr: 0.0000 atom: 60 charge: 0.6183 magn: 0.4609 constr: 0.0000 atom: 61 charge: 2.0462 magn: -0.0528 constr: 0.0000 atom: 62 charge: 2.0489 magn: -0.0479 constr: 0.0000 atom: 63 charge: 0.1751 magn: 0.0135 constr: 0.0000 atom: 64 charge: 2.0456 magn: -0.0548 constr: 0.0000 atom: 65 charge: 2.0566 magn: -0.0499 constr: 0.0000 atom: 66 charge: 0.1748 magn: 0.0140 constr: 0.0000 atom: 67 charge: 2.0519 magn: -0.0172 constr: 0.0000 atom: 68 charge: 2.0605 magn: -0.0161 constr: 0.0000 atom: 69 charge: 0.1743 magn: 0.0082 constr: 0.0000 atom: 70 charge: 2.0547 magn: -0.0195 constr: 0.0000 atom: 71 charge: 2.0568 magn: -0.0170 constr: 0.0000 atom: 72 charge: 0.1737 magn: 0.0087 constr: 0.0000 total cpu time spent up to now is 56804.2 secs total energy = -1791.25020442 Ry Harris-Foulkes estimate = -1791.25025287 Ry estimated scf accuracy < 0.00052136 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 27.62 Bohr mag/cell iteration # 54 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-08, avg # of iterations = 2.2 Magnetic moment per site: atom: 1 charge: 0.1738 magn: 0.0127 constr: 0.0000 atom: 2 charge: 2.0522 magn: -0.0505 constr: 0.0000 atom: 3 charge: 2.0488 magn: -0.0529 constr: 0.0000 atom: 4 charge: 2.0422 magn: -0.0997 constr: 0.0000 atom: 5 charge: 2.0535 magn: -0.0481 constr: 0.0000 atom: 6 charge: 0.1745 magn: 0.0179 constr: 0.0000 atom: 7 charge: 2.0422 magn: -0.0708 constr: 0.0000 atom: 8 charge: 2.0400 magn: -0.1672 constr: 0.0000 atom: 9 charge: 0.6231 magn: 0.4932 constr: 0.0000 atom: 10 charge: 2.0546 magn: -0.0168 constr: 0.0000 atom: 11 charge: 2.0584 magn: -0.0172 constr: 0.0000 atom: 12 charge: 0.1736 magn: 0.0081 constr: 0.0000 atom: 13 charge: 2.0466 magn: -0.0469 constr: 0.0000 atom: 14 charge: 2.0576 magn: -0.0264 constr: 0.0000 atom: 15 charge: 0.1745 magn: 0.0094 constr: 0.0000 atom: 16 charge: 2.0399 magn: -0.1034 constr: 0.0000 atom: 17 charge: 2.0509 magn: -0.0549 constr: 0.0000 atom: 18 charge: 0.1744 magn: 0.0177 constr: 0.0000 atom: 19 charge: 2.0447 magn: -0.0822 constr: 0.0000 atom: 20 charge: 2.0432 magn: -0.1545 constr: 0.0000 atom: 21 charge: 0.6232 magn: 0.4937 constr: 0.0000 atom: 22 charge: 2.0457 magn: -0.0748 constr: 0.0000 atom: 23 charge: 2.0404 magn: -0.1569 constr: 0.0000 atom: 24 charge: 0.6240 magn: 0.4952 constr: 0.0000 atom: 25 charge: 0.1747 magn: 0.0106 constr: 0.0000 atom: 26 charge: 2.0595 magn: -0.0229 constr: 0.0000 atom: 27 charge: 2.0494 magn: -0.0414 constr: 0.0000 atom: 28 charge: 2.0468 magn: -0.0504 constr: 0.0000 atom: 29 charge: 2.0522 magn: -0.0590 constr: 0.0000 atom: 30 charge: 0.1737 magn: 0.0101 constr: 0.0000 atom: 31 charge: 2.0552 magn: -0.0159 constr: 0.0000 atom: 32 charge: 2.0583 magn: -0.0140 constr: 0.0000 atom: 33 charge: 0.1739 magn: 0.0066 constr: 0.0000 atom: 34 charge: 2.0415 magn: -0.0818 constr: 0.0000 atom: 35 charge: 2.0487 magn: -0.1574 constr: 0.0000 atom: 36 charge: 0.6190 magn: 0.4701 constr: 0.0000 atom: 37 charge: 2.0354 magn: -0.1150 constr: 0.0000 atom: 38 charge: 2.0554 magn: -0.0442 constr: 0.0000 atom: 39 charge: 0.1754 magn: 0.0189 constr: 0.0000 atom: 40 charge: 2.0532 magn: -0.0178 constr: 0.0000 atom: 41 charge: 2.0584 magn: -0.0216 constr: 0.0000 atom: 42 charge: 0.1744 magn: 0.0042 constr: 0.0000 atom: 43 charge: 2.0465 magn: -0.0818 constr: 0.0000 atom: 44 charge: 2.0536 magn: -0.0859 constr: 0.0000 atom: 45 charge: 0.6264 magn: 0.4950 constr: 0.0000 atom: 46 charge: 2.0530 magn: -0.0129 constr: 0.0000 atom: 47 charge: 2.0532 magn: -0.0482 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0083 constr: 0.0000 atom: 49 charge: 0.1745 magn: 0.0088 constr: 0.0000 atom: 50 charge: 2.0514 magn: -0.0265 constr: 0.0000 atom: 51 charge: 2.0484 magn: -0.0446 constr: 0.0000 atom: 52 charge: 2.0502 magn: -0.0398 constr: 0.0000 atom: 53 charge: 2.0596 magn: -0.0201 constr: 0.0000 atom: 54 charge: 0.1747 magn: 0.0083 constr: 0.0000 atom: 55 charge: 2.0473 magn: -0.0846 constr: 0.0000 atom: 56 charge: 2.0470 magn: -0.1469 constr: 0.0000 atom: 57 charge: 0.6191 magn: 0.4677 constr: 0.0000 atom: 58 charge: 2.0441 magn: -0.0850 constr: 0.0000 atom: 59 charge: 2.0436 magn: -0.1366 constr: 0.0000 atom: 60 charge: 0.6182 magn: 0.4608 constr: 0.0000 atom: 61 charge: 2.0461 magn: -0.0526 constr: 0.0000 atom: 62 charge: 2.0490 magn: -0.0477 constr: 0.0000 atom: 63 charge: 0.1751 magn: 0.0133 constr: 0.0000 atom: 64 charge: 2.0456 magn: -0.0545 constr: 0.0000 atom: 65 charge: 2.0566 magn: -0.0497 constr: 0.0000 atom: 66 charge: 0.1748 magn: 0.0138 constr: 0.0000 atom: 67 charge: 2.0519 magn: -0.0169 constr: 0.0000 atom: 68 charge: 2.0605 magn: -0.0157 constr: 0.0000 atom: 69 charge: 0.1743 magn: 0.0080 constr: 0.0000 atom: 70 charge: 2.0547 magn: -0.0191 constr: 0.0000 atom: 71 charge: 2.0568 magn: -0.0166 constr: 0.0000 atom: 72 charge: 0.1737 magn: 0.0085 constr: 0.0000 total cpu time spent up to now is 57467.1 secs total energy = -1791.25015932 Ry Harris-Foulkes estimate = -1791.25038760 Ry estimated scf accuracy < 0.00230475 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 27.59 Bohr mag/cell iteration # 55 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-08, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 0.1738 magn: 0.0123 constr: 0.0000 atom: 2 charge: 2.0523 magn: -0.0498 constr: 0.0000 atom: 3 charge: 2.0488 magn: -0.0521 constr: 0.0000 atom: 4 charge: 2.0421 magn: -0.0996 constr: 0.0000 atom: 5 charge: 2.0536 magn: -0.0471 constr: 0.0000 atom: 6 charge: 0.1745 magn: 0.0173 constr: 0.0000 atom: 7 charge: 2.0422 magn: -0.0700 constr: 0.0000 atom: 8 charge: 2.0396 magn: -0.1675 constr: 0.0000 atom: 9 charge: 0.6230 magn: 0.4932 constr: 0.0000 atom: 10 charge: 2.0546 magn: -0.0155 constr: 0.0000 atom: 11 charge: 2.0584 magn: -0.0157 constr: 0.0000 atom: 12 charge: 0.1736 magn: 0.0074 constr: 0.0000 atom: 13 charge: 2.0466 magn: -0.0460 constr: 0.0000 atom: 14 charge: 2.0575 magn: -0.0250 constr: 0.0000 atom: 15 charge: 0.1745 magn: 0.0086 constr: 0.0000 atom: 16 charge: 2.0396 magn: -0.1033 constr: 0.0000 atom: 17 charge: 2.0508 magn: -0.0541 constr: 0.0000 atom: 18 charge: 0.1744 magn: 0.0171 constr: 0.0000 atom: 19 charge: 2.0446 magn: -0.0816 constr: 0.0000 atom: 20 charge: 2.0434 magn: -0.1546 constr: 0.0000 atom: 21 charge: 0.6232 magn: 0.4938 constr: 0.0000 atom: 22 charge: 2.0456 magn: -0.0742 constr: 0.0000 atom: 23 charge: 2.0408 magn: -0.1570 constr: 0.0000 atom: 24 charge: 0.6241 magn: 0.4955 constr: 0.0000 atom: 25 charge: 0.1747 magn: 0.0098 constr: 0.0000 atom: 26 charge: 2.0595 magn: -0.0213 constr: 0.0000 atom: 27 charge: 2.0494 magn: -0.0401 constr: 0.0000 atom: 28 charge: 2.0468 magn: -0.0496 constr: 0.0000 atom: 29 charge: 2.0523 magn: -0.0583 constr: 0.0000 atom: 30 charge: 0.1737 magn: 0.0096 constr: 0.0000 atom: 31 charge: 2.0552 magn: -0.0146 constr: 0.0000 atom: 32 charge: 2.0582 magn: -0.0123 constr: 0.0000 atom: 33 charge: 0.1739 magn: 0.0058 constr: 0.0000 atom: 34 charge: 2.0416 magn: -0.0810 constr: 0.0000 atom: 35 charge: 2.0485 magn: -0.1574 constr: 0.0000 atom: 36 charge: 0.6192 magn: 0.4706 constr: 0.0000 atom: 37 charge: 2.0354 magn: -0.1150 constr: 0.0000 atom: 38 charge: 2.0553 magn: -0.0433 constr: 0.0000 atom: 39 charge: 0.1754 magn: 0.0184 constr: 0.0000 atom: 40 charge: 2.0533 magn: -0.0162 constr: 0.0000 atom: 41 charge: 2.0584 magn: -0.0201 constr: 0.0000 atom: 42 charge: 0.1744 magn: 0.0033 constr: 0.0000 atom: 43 charge: 2.0465 magn: -0.0810 constr: 0.0000 atom: 44 charge: 2.0537 magn: -0.0851 constr: 0.0000 atom: 45 charge: 0.6264 magn: 0.4950 constr: 0.0000 atom: 46 charge: 2.0530 magn: -0.0113 constr: 0.0000 atom: 47 charge: 2.0534 magn: -0.0469 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0075 constr: 0.0000 atom: 49 charge: 0.1745 magn: 0.0080 constr: 0.0000 atom: 50 charge: 2.0514 magn: -0.0251 constr: 0.0000 atom: 51 charge: 2.0484 magn: -0.0437 constr: 0.0000 atom: 52 charge: 2.0503 magn: -0.0388 constr: 0.0000 atom: 53 charge: 2.0596 magn: -0.0186 constr: 0.0000 atom: 54 charge: 0.1747 magn: 0.0076 constr: 0.0000 atom: 55 charge: 2.0474 magn: -0.0838 constr: 0.0000 atom: 56 charge: 2.0472 magn: -0.1467 constr: 0.0000 atom: 57 charge: 0.6188 magn: 0.4673 constr: 0.0000 atom: 58 charge: 2.0443 magn: -0.0843 constr: 0.0000 atom: 59 charge: 2.0438 magn: -0.1365 constr: 0.0000 atom: 60 charge: 0.6182 magn: 0.4609 constr: 0.0000 atom: 61 charge: 2.0462 magn: -0.0518 constr: 0.0000 atom: 62 charge: 2.0489 magn: -0.0469 constr: 0.0000 atom: 63 charge: 0.1751 magn: 0.0130 constr: 0.0000 atom: 64 charge: 2.0454 magn: -0.0537 constr: 0.0000 atom: 65 charge: 2.0565 magn: -0.0489 constr: 0.0000 atom: 66 charge: 0.1748 magn: 0.0132 constr: 0.0000 atom: 67 charge: 2.0519 magn: -0.0156 constr: 0.0000 atom: 68 charge: 2.0604 magn: -0.0142 constr: 0.0000 atom: 69 charge: 0.1743 magn: 0.0073 constr: 0.0000 atom: 70 charge: 2.0546 magn: -0.0179 constr: 0.0000 atom: 71 charge: 2.0568 magn: -0.0151 constr: 0.0000 atom: 72 charge: 0.1737 magn: 0.0077 constr: 0.0000 total cpu time spent up to now is 58126.5 secs total energy = -1791.25031826 Ry Harris-Foulkes estimate = -1791.25035568 Ry estimated scf accuracy < 0.00073294 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 27.57 Bohr mag/cell iteration # 56 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-08, avg # of iterations = 3.9 Magnetic moment per site: atom: 1 charge: 0.1738 magn: 0.0124 constr: 0.0000 atom: 2 charge: 2.0523 magn: -0.0499 constr: 0.0000 atom: 3 charge: 2.0488 magn: -0.0523 constr: 0.0000 atom: 4 charge: 2.0423 magn: -0.0995 constr: 0.0000 atom: 5 charge: 2.0536 magn: -0.0472 constr: 0.0000 atom: 6 charge: 0.1745 magn: 0.0174 constr: 0.0000 atom: 7 charge: 2.0423 magn: -0.0701 constr: 0.0000 atom: 8 charge: 2.0396 magn: -0.1674 constr: 0.0000 atom: 9 charge: 0.6232 magn: 0.4933 constr: 0.0000 atom: 10 charge: 2.0546 magn: -0.0157 constr: 0.0000 atom: 11 charge: 2.0584 magn: -0.0159 constr: 0.0000 atom: 12 charge: 0.1736 magn: 0.0075 constr: 0.0000 atom: 13 charge: 2.0466 magn: -0.0461 constr: 0.0000 atom: 14 charge: 2.0576 magn: -0.0252 constr: 0.0000 atom: 15 charge: 0.1745 magn: 0.0088 constr: 0.0000 atom: 16 charge: 2.0396 magn: -0.1033 constr: 0.0000 atom: 17 charge: 2.0509 magn: -0.0542 constr: 0.0000 atom: 18 charge: 0.1744 magn: 0.0172 constr: 0.0000 atom: 19 charge: 2.0447 magn: -0.0816 constr: 0.0000 atom: 20 charge: 2.0435 magn: -0.1544 constr: 0.0000 atom: 21 charge: 0.6233 magn: 0.4939 constr: 0.0000 atom: 22 charge: 2.0456 magn: -0.0743 constr: 0.0000 atom: 23 charge: 2.0405 magn: -0.1570 constr: 0.0000 atom: 24 charge: 0.6240 magn: 0.4953 constr: 0.0000 atom: 25 charge: 0.1747 magn: 0.0099 constr: 0.0000 atom: 26 charge: 2.0596 magn: -0.0215 constr: 0.0000 atom: 27 charge: 2.0493 magn: -0.0403 constr: 0.0000 atom: 28 charge: 2.0468 magn: -0.0497 constr: 0.0000 atom: 29 charge: 2.0522 magn: -0.0585 constr: 0.0000 atom: 30 charge: 0.1737 magn: 0.0097 constr: 0.0000 atom: 31 charge: 2.0552 magn: -0.0148 constr: 0.0000 atom: 32 charge: 2.0582 magn: -0.0126 constr: 0.0000 atom: 33 charge: 0.1739 magn: 0.0059 constr: 0.0000 atom: 34 charge: 2.0418 magn: -0.0810 constr: 0.0000 atom: 35 charge: 2.0486 magn: -0.1573 constr: 0.0000 atom: 36 charge: 0.6194 magn: 0.4707 constr: 0.0000 atom: 37 charge: 2.0355 magn: -0.1150 constr: 0.0000 atom: 38 charge: 2.0554 magn: -0.0434 constr: 0.0000 atom: 39 charge: 0.1754 magn: 0.0184 constr: 0.0000 atom: 40 charge: 2.0532 magn: -0.0165 constr: 0.0000 atom: 41 charge: 2.0583 magn: -0.0203 constr: 0.0000 atom: 42 charge: 0.1745 magn: 0.0035 constr: 0.0000 atom: 43 charge: 2.0464 magn: -0.0812 constr: 0.0000 atom: 44 charge: 2.0536 magn: -0.0853 constr: 0.0000 atom: 45 charge: 0.6262 magn: 0.4947 constr: 0.0000 atom: 46 charge: 2.0530 magn: -0.0116 constr: 0.0000 atom: 47 charge: 2.0533 magn: -0.0471 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0076 constr: 0.0000 atom: 49 charge: 0.1745 magn: 0.0082 constr: 0.0000 atom: 50 charge: 2.0514 magn: -0.0254 constr: 0.0000 atom: 51 charge: 2.0485 magn: -0.0438 constr: 0.0000 atom: 52 charge: 2.0503 magn: -0.0390 constr: 0.0000 atom: 53 charge: 2.0596 magn: -0.0188 constr: 0.0000 atom: 54 charge: 0.1747 magn: 0.0077 constr: 0.0000 atom: 55 charge: 2.0474 magn: -0.0839 constr: 0.0000 atom: 56 charge: 2.0471 magn: -0.1467 constr: 0.0000 atom: 57 charge: 0.6188 magn: 0.4674 constr: 0.0000 atom: 58 charge: 2.0442 magn: -0.0844 constr: 0.0000 atom: 59 charge: 2.0437 magn: -0.1365 constr: 0.0000 atom: 60 charge: 0.6181 magn: 0.4608 constr: 0.0000 atom: 61 charge: 2.0461 magn: -0.0520 constr: 0.0000 atom: 62 charge: 2.0489 magn: -0.0470 constr: 0.0000 atom: 63 charge: 0.1751 magn: 0.0130 constr: 0.0000 atom: 64 charge: 2.0454 magn: -0.0539 constr: 0.0000 atom: 65 charge: 2.0565 magn: -0.0490 constr: 0.0000 atom: 66 charge: 0.1748 magn: 0.0133 constr: 0.0000 atom: 67 charge: 2.0519 magn: -0.0158 constr: 0.0000 atom: 68 charge: 2.0604 magn: -0.0145 constr: 0.0000 atom: 69 charge: 0.1743 magn: 0.0074 constr: 0.0000 atom: 70 charge: 2.0547 magn: -0.0181 constr: 0.0000 atom: 71 charge: 2.0568 magn: -0.0153 constr: 0.0000 atom: 72 charge: 0.1737 magn: 0.0079 constr: 0.0000 total cpu time spent up to now is 59054.8 secs total energy = -1791.25035715 Ry Harris-Foulkes estimate = -1791.25046530 Ry estimated scf accuracy < 0.00087531 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 27.42 Bohr mag/cell iteration # 57 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-08, avg # of iterations = 1.2 Magnetic moment per site: atom: 1 charge: 0.1738 magn: 0.0123 constr: 0.0000 atom: 2 charge: 2.0522 magn: -0.0498 constr: 0.0000 atom: 3 charge: 2.0487 magn: -0.0522 constr: 0.0000 atom: 4 charge: 2.0424 magn: -0.0994 constr: 0.0000 atom: 5 charge: 2.0537 magn: -0.0471 constr: 0.0000 atom: 6 charge: 0.1745 magn: 0.0173 constr: 0.0000 atom: 7 charge: 2.0423 magn: -0.0700 constr: 0.0000 atom: 8 charge: 2.0398 magn: -0.1673 constr: 0.0000 atom: 9 charge: 0.6232 magn: 0.4933 constr: 0.0000 atom: 10 charge: 2.0546 magn: -0.0155 constr: 0.0000 atom: 11 charge: 2.0584 magn: -0.0157 constr: 0.0000 atom: 12 charge: 0.1736 magn: 0.0074 constr: 0.0000 atom: 13 charge: 2.0466 magn: -0.0460 constr: 0.0000 atom: 14 charge: 2.0575 magn: -0.0250 constr: 0.0000 atom: 15 charge: 0.1745 magn: 0.0087 constr: 0.0000 atom: 16 charge: 2.0397 magn: -0.1032 constr: 0.0000 atom: 17 charge: 2.0509 magn: -0.0541 constr: 0.0000 atom: 18 charge: 0.1744 magn: 0.0172 constr: 0.0000 atom: 19 charge: 2.0446 magn: -0.0816 constr: 0.0000 atom: 20 charge: 2.0434 magn: -0.1545 constr: 0.0000 atom: 21 charge: 0.6231 magn: 0.4937 constr: 0.0000 atom: 22 charge: 2.0456 magn: -0.0742 constr: 0.0000 atom: 23 charge: 2.0402 magn: -0.1572 constr: 0.0000 atom: 24 charge: 0.6241 magn: 0.4954 constr: 0.0000 atom: 25 charge: 0.1747 magn: 0.0098 constr: 0.0000 atom: 26 charge: 2.0595 magn: -0.0213 constr: 0.0000 atom: 27 charge: 2.0494 magn: -0.0401 constr: 0.0000 atom: 28 charge: 2.0469 magn: -0.0496 constr: 0.0000 atom: 29 charge: 2.0522 magn: -0.0584 constr: 0.0000 atom: 30 charge: 0.1737 magn: 0.0096 constr: 0.0000 atom: 31 charge: 2.0552 magn: -0.0146 constr: 0.0000 atom: 32 charge: 2.0582 magn: -0.0124 constr: 0.0000 atom: 33 charge: 0.1739 magn: 0.0058 constr: 0.0000 atom: 34 charge: 2.0417 magn: -0.0809 constr: 0.0000 atom: 35 charge: 2.0485 magn: -0.1574 constr: 0.0000 atom: 36 charge: 0.6192 magn: 0.4705 constr: 0.0000 atom: 37 charge: 2.0355 magn: -0.1149 constr: 0.0000 atom: 38 charge: 2.0554 magn: -0.0433 constr: 0.0000 atom: 39 charge: 0.1754 magn: 0.0184 constr: 0.0000 atom: 40 charge: 2.0532 magn: -0.0163 constr: 0.0000 atom: 41 charge: 2.0583 magn: -0.0202 constr: 0.0000 atom: 42 charge: 0.1744 magn: 0.0034 constr: 0.0000 atom: 43 charge: 2.0464 magn: -0.0811 constr: 0.0000 atom: 44 charge: 2.0534 magn: -0.0853 constr: 0.0000 atom: 45 charge: 0.6264 magn: 0.4949 constr: 0.0000 atom: 46 charge: 2.0530 magn: -0.0113 constr: 0.0000 atom: 47 charge: 2.0536 magn: -0.0469 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0075 constr: 0.0000 atom: 49 charge: 0.1745 magn: 0.0081 constr: 0.0000 atom: 50 charge: 2.0515 magn: -0.0252 constr: 0.0000 atom: 51 charge: 2.0485 magn: -0.0437 constr: 0.0000 atom: 52 charge: 2.0503 magn: -0.0389 constr: 0.0000 atom: 53 charge: 2.0596 magn: -0.0186 constr: 0.0000 atom: 54 charge: 0.1747 magn: 0.0076 constr: 0.0000 atom: 55 charge: 2.0474 magn: -0.0838 constr: 0.0000 atom: 56 charge: 2.0471 magn: -0.1467 constr: 0.0000 atom: 57 charge: 0.6188 magn: 0.4673 constr: 0.0000 atom: 58 charge: 2.0445 magn: -0.0842 constr: 0.0000 atom: 59 charge: 2.0438 magn: -0.1364 constr: 0.0000 atom: 60 charge: 0.6182 magn: 0.4609 constr: 0.0000 atom: 61 charge: 2.0462 magn: -0.0519 constr: 0.0000 atom: 62 charge: 2.0489 magn: -0.0469 constr: 0.0000 atom: 63 charge: 0.1751 magn: 0.0130 constr: 0.0000 atom: 64 charge: 2.0454 magn: -0.0538 constr: 0.0000 atom: 65 charge: 2.0565 magn: -0.0489 constr: 0.0000 atom: 66 charge: 0.1748 magn: 0.0132 constr: 0.0000 atom: 67 charge: 2.0519 magn: -0.0157 constr: 0.0000 atom: 68 charge: 2.0604 magn: -0.0143 constr: 0.0000 atom: 69 charge: 0.1743 magn: 0.0073 constr: 0.0000 atom: 70 charge: 2.0547 magn: -0.0179 constr: 0.0000 atom: 71 charge: 2.0569 magn: -0.0151 constr: 0.0000 atom: 72 charge: 0.1736 magn: 0.0078 constr: 0.0000 total cpu time spent up to now is 59669.3 secs total energy = -1791.25037678 Ry Harris-Foulkes estimate = -1791.25045244 Ry estimated scf accuracy < 0.00072954 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 27.42 Bohr mag/cell iteration # 58 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-08, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 0.1738 magn: 0.0124 constr: 0.0000 atom: 2 charge: 2.0522 magn: -0.0498 constr: 0.0000 atom: 3 charge: 2.0487 magn: -0.0522 constr: 0.0000 atom: 4 charge: 2.0423 magn: -0.0995 constr: 0.0000 atom: 5 charge: 2.0537 magn: -0.0471 constr: 0.0000 atom: 6 charge: 0.1745 magn: 0.0174 constr: 0.0000 atom: 7 charge: 2.0422 magn: -0.0701 constr: 0.0000 atom: 8 charge: 2.0397 magn: -0.1674 constr: 0.0000 atom: 9 charge: 0.6230 magn: 0.4931 constr: 0.0000 atom: 10 charge: 2.0546 magn: -0.0156 constr: 0.0000 atom: 11 charge: 2.0584 magn: -0.0158 constr: 0.0000 atom: 12 charge: 0.1736 magn: 0.0075 constr: 0.0000 atom: 13 charge: 2.0466 magn: -0.0460 constr: 0.0000 atom: 14 charge: 2.0575 magn: -0.0251 constr: 0.0000 atom: 15 charge: 0.1745 magn: 0.0087 constr: 0.0000 atom: 16 charge: 2.0395 magn: -0.1033 constr: 0.0000 atom: 17 charge: 2.0508 magn: -0.0542 constr: 0.0000 atom: 18 charge: 0.1744 magn: 0.0172 constr: 0.0000 atom: 19 charge: 2.0446 magn: -0.0816 constr: 0.0000 atom: 20 charge: 2.0433 magn: -0.1545 constr: 0.0000 atom: 21 charge: 0.6232 magn: 0.4937 constr: 0.0000 atom: 22 charge: 2.0455 magn: -0.0743 constr: 0.0000 atom: 23 charge: 2.0405 magn: -0.1569 constr: 0.0000 atom: 24 charge: 0.6241 magn: 0.4954 constr: 0.0000 atom: 25 charge: 0.1747 magn: 0.0099 constr: 0.0000 atom: 26 charge: 2.0595 magn: -0.0214 constr: 0.0000 atom: 27 charge: 2.0494 magn: -0.0402 constr: 0.0000 atom: 28 charge: 2.0468 magn: -0.0497 constr: 0.0000 atom: 29 charge: 2.0522 magn: -0.0584 constr: 0.0000 atom: 30 charge: 0.1737 magn: 0.0096 constr: 0.0000 atom: 31 charge: 2.0553 magn: -0.0147 constr: 0.0000 atom: 32 charge: 2.0582 magn: -0.0125 constr: 0.0000 atom: 33 charge: 0.1739 magn: 0.0059 constr: 0.0000 atom: 34 charge: 2.0417 magn: -0.0810 constr: 0.0000 atom: 35 charge: 2.0486 magn: -0.1573 constr: 0.0000 atom: 36 charge: 0.6192 magn: 0.4705 constr: 0.0000 atom: 37 charge: 2.0355 magn: -0.1149 constr: 0.0000 atom: 38 charge: 2.0553 magn: -0.0433 constr: 0.0000 atom: 39 charge: 0.1754 magn: 0.0184 constr: 0.0000 atom: 40 charge: 2.0533 magn: -0.0164 constr: 0.0000 atom: 41 charge: 2.0584 magn: -0.0202 constr: 0.0000 atom: 42 charge: 0.1744 magn: 0.0034 constr: 0.0000 atom: 43 charge: 2.0464 magn: -0.0811 constr: 0.0000 atom: 44 charge: 2.0535 magn: -0.0852 constr: 0.0000 atom: 45 charge: 0.6263 magn: 0.4948 constr: 0.0000 atom: 46 charge: 2.0530 magn: -0.0114 constr: 0.0000 atom: 47 charge: 2.0535 magn: -0.0470 constr: 0.0000 atom: 48 charge: 0.1739 magn: 0.0075 constr: 0.0000 atom: 49 charge: 0.1745 magn: 0.0081 constr: 0.0000 atom: 50 charge: 2.0515 magn: -0.0253 constr: 0.0000 atom: 51 charge: 2.0485 magn: -0.0437 constr: 0.0000 atom: 52 charge: 2.0503 magn: -0.0389 constr: 0.0000 atom: 53 charge: 2.0596 magn: -0.0187 constr: 0.0000 atom: 54 charge: 0.1747 magn: 0.0076 constr: 0.0000 atom: 55 charge: 2.0475 magn: -0.0838 constr: 0.0000 atom: 56 charge: 2.0472 magn: -0.1466 constr: 0.0000 atom: 57 charge: 0.6189 magn: 0.4674 constr: 0.0000 atom: 58 charge: 2.0445 magn: -0.0842 constr: 0.0000 atom: 59 charge: 2.0438 magn: -0.1364 constr: 0.0000 atom: 60 charge: 0.6183 magn: 0.4609 constr: 0.0000 atom: 61 charge: 2.0462 magn: -0.0519 constr: 0.0000 atom: 62 charge: 2.0490 magn: -0.0469 constr: 0.0000 atom: 63 charge: 0.1751 magn: 0.0130 constr: 0.0000 atom: 64 charge: 2.0454 magn: -0.0538 constr: 0.0000 atom: 65 charge: 2.0565 magn: -0.0490 constr: 0.0000 atom: 66 charge: 0.1748 magn: 0.0133 constr: 0.0000 atom: 67 charge: 2.0519 magn: -0.0157 constr: 0.0000 atom: 68 charge: 2.0604 magn: -0.0144 constr: 0.0000 atom: 69 charge: 0.1743 magn: 0.0073 constr: 0.0000 atom: 70 charge: 2.0547 magn: -0.0180 constr: 0.0000 atom: 71 charge: 2.0568 magn: -0.0152 constr: 0.0000 atom: 72 charge: 0.1736 magn: 0.0078 constr: 0.0000 total cpu time spent up to now is 60277.3 secs total energy = -1791.25039839 Ry Harris-Foulkes estimate = -1791.25043545 Ry estimated scf accuracy < 0.00016506 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 27.41 Bohr mag/cell iteration # 59 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-08, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 0.1738 magn: 0.0121 constr: 0.0000 atom: 2 charge: 2.0521 magn: -0.0493 constr: 0.0000 atom: 3 charge: 2.0487 magn: -0.0516 constr: 0.0000 atom: 4 charge: 2.0422 magn: -0.0994 constr: 0.0000 atom: 5 charge: 2.0537 magn: -0.0464 constr: 0.0000 atom: 6 charge: 0.1744 magn: 0.0170 constr: 0.0000 atom: 7 charge: 2.0422 magn: -0.0694 constr: 0.0000 atom: 8 charge: 2.0398 magn: -0.1673 constr: 0.0000 atom: 9 charge: 0.6232 magn: 0.4933 constr: 0.0000 atom: 10 charge: 2.0547 magn: -0.0147 constr: 0.0000 atom: 11 charge: 2.0585 magn: -0.0147 constr: 0.0000 atom: 12 charge: 0.1736 magn: 0.0069 constr: 0.0000 atom: 13 charge: 2.0467 magn: -0.0453 constr: 0.0000 atom: 14 charge: 2.0575 magn: -0.0241 constr: 0.0000 atom: 15 charge: 0.1744 magn: 0.0082 constr: 0.0000 atom: 16 charge: 2.0396 magn: -0.1030 constr: 0.0000 atom: 17 charge: 2.0508 magn: -0.0535 constr: 0.0000 atom: 18 charge: 0.1744 magn: 0.0168 constr: 0.0000 atom: 19 charge: 2.0446 magn: -0.0811 constr: 0.0000 atom: 20 charge: 2.0432 magn: -0.1545 constr: 0.0000 atom: 21 charge: 0.6232 magn: 0.4938 constr: 0.0000 atom: 22 charge: 2.0455 magn: -0.0738 constr: 0.0000 atom: 23 charge: 2.0406 magn: -0.1569 constr: 0.0000 atom: 24 charge: 0.6241 magn: 0.4955 constr: 0.0000 atom: 25 charge: 0.1746 magn: 0.0093 constr: 0.0000 atom: 26 charge: 2.0593 magn: -0.0203 constr: 0.0000 atom: 27 charge: 2.0495 magn: -0.0393 constr: 0.0000 atom: 28 charge: 2.0469 magn: -0.0491 constr: 0.0000 atom: 29 charge: 2.0522 magn: -0.0579 constr: 0.0000 atom: 30 charge: 0.1737 magn: 0.0092 constr: 0.0000 atom: 31 charge: 2.0553 magn: -0.0137 constr: 0.0000 atom: 32 charge: 2.0583 magn: -0.0113 constr: 0.0000 atom: 33 charge: 0.1738 magn: 0.0053 constr: 0.0000 atom: 34 charge: 2.0416 magn: -0.0805 constr: 0.0000 atom: 35 charge: 2.0486 magn: -0.1572 constr: 0.0000 atom: 36 charge: 0.6192 magn: 0.4706 constr: 0.0000 atom: 37 charge: 2.0355 magn: -0.1148 constr: 0.0000 atom: 38 charge: 2.0553 magn: -0.0427 constr: 0.0000 atom: 39 charge: 0.1753 magn: 0.0180 constr: 0.0000 atom: 40 charge: 2.0534 magn: -0.0153 constr: 0.0000 atom: 41 charge: 2.0585 magn: -0.0192 constr: 0.0000 atom: 42 charge: 0.1744 magn: 0.0028 constr: 0.0000 atom: 43 charge: 2.0465 magn: -0.0805 constr: 0.0000 atom: 44 charge: 2.0534 magn: -0.0847 constr: 0.0000 atom: 45 charge: 0.6264 magn: 0.4949 constr: 0.0000 atom: 46 charge: 2.0531 magn: -0.0103 constr: 0.0000 atom: 47 charge: 2.0538 magn: -0.0461 constr: 0.0000 atom: 48 charge: 0.1738 magn: 0.0070 constr: 0.0000 atom: 49 charge: 0.1745 magn: 0.0076 constr: 0.0000 atom: 50 charge: 2.0515 magn: -0.0243 constr: 0.0000 atom: 51 charge: 2.0486 magn: -0.0430 constr: 0.0000 atom: 52 charge: 2.0503 magn: -0.0383 constr: 0.0000 atom: 53 charge: 2.0596 magn: -0.0177 constr: 0.0000 atom: 54 charge: 0.1746 magn: 0.0072 constr: 0.0000 atom: 55 charge: 2.0476 magn: -0.0832 constr: 0.0000 atom: 56 charge: 2.0473 magn: -0.1465 constr: 0.0000 atom: 57 charge: 0.6188 magn: 0.4673 constr: 0.0000 atom: 58 charge: 2.0445 magn: -0.0839 constr: 0.0000 atom: 59 charge: 2.0438 magn: -0.1363 constr: 0.0000 atom: 60 charge: 0.6181 magn: 0.4608 constr: 0.0000 atom: 61 charge: 2.0462 magn: -0.0514 constr: 0.0000 atom: 62 charge: 2.0489 magn: -0.0464 constr: 0.0000 atom: 63 charge: 0.1751 magn: 0.0127 constr: 0.0000 atom: 64 charge: 2.0453 magn: -0.0533 constr: 0.0000 atom: 65 charge: 2.0564 magn: -0.0484 constr: 0.0000 atom: 66 charge: 0.1748 magn: 0.0129 constr: 0.0000 atom: 67 charge: 2.0520 magn: -0.0149 constr: 0.0000 atom: 68 charge: 2.0602 magn: -0.0134 constr: 0.0000 atom: 69 charge: 0.1743 magn: 0.0068 constr: 0.0000 atom: 70 charge: 2.0547 magn: -0.0171 constr: 0.0000 atom: 71 charge: 2.0568 magn: -0.0142 constr: 0.0000 atom: 72 charge: 0.1736 magn: 0.0073 constr: 0.0000 total cpu time spent up to now is 60913.3 secs total energy = -1791.25045122 Ry Harris-Foulkes estimate = -1791.25043271 Ry estimated scf accuracy < 0.00033581 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 27.42 Bohr mag/cell iteration # 60 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-08, avg # of iterations = 1.9 Magnetic moment per site: atom: 1 charge: 0.1738 magn: 0.0122 constr: 0.0000 atom: 2 charge: 2.0521 magn: -0.0495 constr: 0.0000 atom: 3 charge: 2.0487 magn: -0.0518 constr: 0.0000 atom: 4 charge: 2.0422 magn: -0.0994 constr: 0.0000 atom: 5 charge: 2.0537 magn: -0.0466 constr: 0.0000 atom: 6 charge: 0.1745 magn: 0.0171 constr: 0.0000 atom: 7 charge: 2.0422 magn: -0.0696 constr: 0.0000 atom: 8 charge: 2.0399 magn: -0.1672 constr: 0.0000 atom: 9 charge: 0.6230 magn: 0.4931 constr: 0.0000 atom: 10 charge: 2.0547 magn: -0.0150 constr: 0.0000 atom: 11 charge: 2.0584 magn: -0.0150 constr: 0.0000 atom: 12 charge: 0.1736 magn: 0.0071 constr: 0.0000 atom: 13 charge: 2.0467 magn: -0.0455 constr: 0.0000 atom: 14 charge: 2.0575 magn: -0.0244 constr: 0.0000 atom: 15 charge: 0.1745 magn: 0.0083 constr: 0.0000 atom: 16 charge: 2.0398 magn: -0.1030 constr: 0.0000 atom: 17 charge: 2.0508 magn: -0.0537 constr: 0.0000 atom: 18 charge: 0.1744 magn: 0.0169 constr: 0.0000 atom: 19 charge: 2.0447 magn: -0.0812 constr: 0.0000 atom: 20 charge: 2.0433 magn: -0.1544 constr: 0.0000 atom: 21 charge: 0.6233 magn: 0.4939 constr: 0.0000 atom: 22 charge: 2.0456 magn: -0.0739 constr: 0.0000 atom: 23 charge: 2.0405 magn: -0.1569 constr: 0.0000 atom: 24 charge: 0.6241 magn: 0.4954 constr: 0.0000 atom: 25 charge: 0.1746 magn: 0.0094 constr: 0.0000 atom: 26 charge: 2.0594 magn: -0.0207 constr: 0.0000 atom: 27 charge: 2.0494 magn: -0.0396 constr: 0.0000 atom: 28 charge: 2.0468 magn: -0.0492 constr: 0.0000 atom: 29 charge: 2.0522 magn: -0.0581 constr: 0.0000 atom: 30 charge: 0.1737 magn: 0.0094 constr: 0.0000 atom: 31 charge: 2.0553 magn: -0.0140 constr: 0.0000 atom: 32 charge: 2.0583 magn: -0.0117 constr: 0.0000 atom: 33 charge: 0.1739 magn: 0.0055 constr: 0.0000 atom: 34 charge: 2.0416 magn: -0.0807 constr: 0.0000 atom: 35 charge: 2.0486 magn: -0.1572 constr: 0.0000 atom: 36 charge: 0.6192 magn: 0.4706 constr: 0.0000 atom: 37 charge: 2.0355 magn: -0.1148 constr: 0.0000 atom: 38 charge: 2.0553 magn: -0.0429 constr: 0.0000 atom: 39 charge: 0.1754 magn: 0.0181 constr: 0.0000 atom: 40 charge: 2.0533 magn: -0.0156 constr: 0.0000 atom: 41 charge: 2.0584 magn: -0.0195 constr: 0.0000 atom: 42 charge: 0.1744 magn: 0.0030 constr: 0.0000 atom: 43 charge: 2.0465 magn: -0.0807 constr: 0.0000 atom: 44 charge: 2.0535 magn: -0.0848 constr: 0.0000 atom: 45 charge: 0.6263 magn: 0.4948 constr: 0.0000 atom: 46 charge: 2.0530 magn: -0.0107 constr: 0.0000 atom: 47 charge: 2.0535 magn: -0.0464 constr: 0.0000 atom: 48 charge: 0.1738 magn: 0.0071 constr: 0.0000 atom: 49 charge: 0.1745 magn: 0.0077 constr: 0.0000 atom: 50 charge: 2.0515 magn: -0.0246 constr: 0.0000 atom: 51 charge: 2.0485 magn: -0.0433 constr: 0.0000 atom: 52 charge: 2.0503 magn: -0.0385 constr: 0.0000 atom: 53 charge: 2.0596 magn: -0.0180 constr: 0.0000 atom: 54 charge: 0.1747 magn: 0.0073 constr: 0.0000 atom: 55 charge: 2.0474 magn: -0.0835 constr: 0.0000 atom: 56 charge: 2.0471 magn: -0.1466 constr: 0.0000 atom: 57 charge: 0.6187 magn: 0.4672 constr: 0.0000 atom: 58 charge: 2.0444 magn: -0.0840 constr: 0.0000 atom: 59 charge: 2.0437 magn: -0.1364 constr: 0.0000 atom: 60 charge: 0.6183 magn: 0.4610 constr: 0.0000 atom: 61 charge: 2.0462 magn: -0.0515 constr: 0.0000 atom: 62 charge: 2.0489 magn: -0.0466 constr: 0.0000 atom: 63 charge: 0.1751 magn: 0.0128 constr: 0.0000 atom: 64 charge: 2.0454 magn: -0.0534 constr: 0.0000 atom: 65 charge: 2.0565 magn: -0.0486 constr: 0.0000 atom: 66 charge: 0.1748 magn: 0.0130 constr: 0.0000 atom: 67 charge: 2.0519 magn: -0.0152 constr: 0.0000 atom: 68 charge: 2.0604 magn: -0.0137 constr: 0.0000 atom: 69 charge: 0.1743 magn: 0.0070 constr: 0.0000 atom: 70 charge: 2.0547 magn: -0.0174 constr: 0.0000 atom: 71 charge: 2.0568 magn: -0.0145 constr: 0.0000 atom: 72 charge: 0.1736 magn: 0.0075 constr: 0.0000 total cpu time spent up to now is 61595.1 secs total energy = -1791.25044027 Ry Harris-Foulkes estimate = -1791.25048455 Ry estimated scf accuracy < 0.00011284 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 27.35 Bohr mag/cell iteration # 61 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 1.5 Magnetic moment per site: atom: 1 charge: 0.1738 magn: 0.0118 constr: 0.0000 atom: 2 charge: 2.0521 magn: -0.0488 constr: 0.0000 atom: 3 charge: 2.0487 magn: -0.0511 constr: 0.0000 atom: 4 charge: 2.0422 magn: -0.0991 constr: 0.0000 atom: 5 charge: 2.0536 magn: -0.0457 constr: 0.0000 atom: 6 charge: 0.1745 magn: 0.0166 constr: 0.0000 atom: 7 charge: 2.0422 magn: -0.0688 constr: 0.0000 atom: 8 charge: 2.0398 magn: -0.1672 constr: 0.0000 atom: 9 charge: 0.6231 magn: 0.4932 constr: 0.0000 atom: 10 charge: 2.0546 magn: -0.0138 constr: 0.0000 atom: 11 charge: 2.0584 magn: -0.0137 constr: 0.0000 atom: 12 charge: 0.1736 magn: 0.0065 constr: 0.0000 atom: 13 charge: 2.0466 magn: -0.0446 constr: 0.0000 atom: 14 charge: 2.0575 magn: -0.0232 constr: 0.0000 atom: 15 charge: 0.1745 magn: 0.0077 constr: 0.0000 atom: 16 charge: 2.0398 magn: -0.1027 constr: 0.0000 atom: 17 charge: 2.0508 magn: -0.0528 constr: 0.0000 atom: 18 charge: 0.1744 magn: 0.0164 constr: 0.0000 atom: 19 charge: 2.0446 magn: -0.0805 constr: 0.0000 atom: 20 charge: 2.0434 magn: -0.1544 constr: 0.0000 atom: 21 charge: 0.6231 magn: 0.4938 constr: 0.0000 atom: 22 charge: 2.0456 magn: -0.0733 constr: 0.0000 atom: 23 charge: 2.0404 magn: -0.1570 constr: 0.0000 atom: 24 charge: 0.6241 magn: 0.4955 constr: 0.0000 atom: 25 charge: 0.1746 magn: 0.0087 constr: 0.0000 atom: 26 charge: 2.0594 magn: -0.0193 constr: 0.0000 atom: 27 charge: 2.0494 magn: -0.0385 constr: 0.0000 atom: 28 charge: 2.0468 magn: -0.0485 constr: 0.0000 atom: 29 charge: 2.0522 magn: -0.0574 constr: 0.0000 atom: 30 charge: 0.1737 magn: 0.0089 constr: 0.0000 atom: 31 charge: 2.0552 magn: -0.0128 constr: 0.0000 atom: 32 charge: 2.0582 magn: -0.0102 constr: 0.0000 atom: 33 charge: 0.1739 magn: 0.0048 constr: 0.0000 atom: 34 charge: 2.0416 magn: -0.0800 constr: 0.0000 atom: 35 charge: 2.0486 magn: -0.1571 constr: 0.0000 atom: 36 charge: 0.6193 magn: 0.4707 constr: 0.0000 atom: 37 charge: 2.0355 magn: -0.1147 constr: 0.0000 atom: 38 charge: 2.0553 magn: -0.0420 constr: 0.0000 atom: 39 charge: 0.1753 magn: 0.0177 constr: 0.0000 atom: 40 charge: 2.0533 magn: -0.0142 constr: 0.0000 atom: 41 charge: 2.0584 magn: -0.0182 constr: 0.0000 atom: 42 charge: 0.1744 magn: 0.0022 constr: 0.0000 atom: 43 charge: 2.0465 magn: -0.0800 constr: 0.0000 atom: 44 charge: 2.0536 magn: -0.0840 constr: 0.0000 atom: 45 charge: 0.6263 magn: 0.4948 constr: 0.0000 atom: 46 charge: 2.0530 magn: -0.0092 constr: 0.0000 atom: 47 charge: 2.0534 magn: -0.0454 constr: 0.0000 atom: 48 charge: 0.1738 magn: 0.0064 constr: 0.0000 atom: 49 charge: 0.1745 magn: 0.0071 constr: 0.0000 atom: 50 charge: 2.0514 magn: -0.0234 constr: 0.0000 atom: 51 charge: 2.0484 magn: -0.0424 constr: 0.0000 atom: 52 charge: 2.0503 magn: -0.0376 constr: 0.0000 atom: 53 charge: 2.0596 magn: -0.0167 constr: 0.0000 atom: 54 charge: 0.1747 magn: 0.0067 constr: 0.0000 atom: 55 charge: 2.0474 magn: -0.0826 constr: 0.0000 atom: 56 charge: 2.0471 magn: -0.1464 constr: 0.0000 atom: 57 charge: 0.6188 magn: 0.4673 constr: 0.0000 atom: 58 charge: 2.0442 magn: -0.0835 constr: 0.0000 atom: 59 charge: 2.0437 magn: -0.1363 constr: 0.0000 atom: 60 charge: 0.6182 magn: 0.4609 constr: 0.0000 atom: 61 charge: 2.0461 magn: -0.0509 constr: 0.0000 atom: 62 charge: 2.0489 magn: -0.0459 constr: 0.0000 atom: 63 charge: 0.1751 magn: 0.0124 constr: 0.0000 atom: 64 charge: 2.0455 magn: -0.0527 constr: 0.0000 atom: 65 charge: 2.0565 magn: -0.0479 constr: 0.0000 atom: 66 charge: 0.1748 magn: 0.0125 constr: 0.0000 atom: 67 charge: 2.0519 magn: -0.0141 constr: 0.0000 atom: 68 charge: 2.0604 magn: -0.0124 constr: 0.0000 atom: 69 charge: 0.1743 magn: 0.0064 constr: 0.0000 atom: 70 charge: 2.0546 magn: -0.0162 constr: 0.0000 atom: 71 charge: 2.0567 magn: -0.0132 constr: 0.0000 atom: 72 charge: 0.1736 magn: 0.0068 constr: 0.0000 total cpu time spent up to now is 62248.9 secs total energy = -1791.25047388 Ry Harris-Foulkes estimate = -1791.25048601 Ry estimated scf accuracy < 0.00044379 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 27.36 Bohr mag/cell iteration # 62 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 0.1738 magn: 0.0116 constr: 0.0000 atom: 2 charge: 2.0524 magn: -0.0483 constr: 0.0000 atom: 3 charge: 2.0487 magn: -0.0507 constr: 0.0000 atom: 4 charge: 2.0423 magn: -0.0989 constr: 0.0000 atom: 5 charge: 2.0539 magn: -0.0451 constr: 0.0000 atom: 6 charge: 0.1744 magn: 0.0163 constr: 0.0000 atom: 7 charge: 2.0424 magn: -0.0682 constr: 0.0000 atom: 8 charge: 2.0395 magn: -0.1671 constr: 0.0000 atom: 9 charge: 0.6235 magn: 0.4935 constr: 0.0000 atom: 10 charge: 2.0548 magn: -0.0131 constr: 0.0000 atom: 11 charge: 2.0586 magn: -0.0128 constr: 0.0000 atom: 12 charge: 0.1735 magn: 0.0060 constr: 0.0000 atom: 13 charge: 2.0468 magn: -0.0439 constr: 0.0000 atom: 14 charge: 2.0575 magn: -0.0224 constr: 0.0000 atom: 15 charge: 0.1744 magn: 0.0073 constr: 0.0000 atom: 16 charge: 2.0389 magn: -0.1029 constr: 0.0000 atom: 17 charge: 2.0510 magn: -0.0522 constr: 0.0000 atom: 18 charge: 0.1742 magn: 0.0161 constr: 0.0000 atom: 19 charge: 2.0449 magn: -0.0797 constr: 0.0000 atom: 20 charge: 2.0431 magn: -0.1544 constr: 0.0000 atom: 21 charge: 0.6236 magn: 0.4943 constr: 0.0000 atom: 22 charge: 2.0450 magn: -0.0732 constr: 0.0000 atom: 23 charge: 2.0412 magn: -0.1565 constr: 0.0000 atom: 24 charge: 0.6236 magn: 0.4951 constr: 0.0000 atom: 25 charge: 0.1746 magn: 0.0082 constr: 0.0000 atom: 26 charge: 2.0596 magn: -0.0183 constr: 0.0000 atom: 27 charge: 2.0495 magn: -0.0378 constr: 0.0000 atom: 28 charge: 2.0471 magn: -0.0479 constr: 0.0000 atom: 29 charge: 2.0526 magn: -0.0568 constr: 0.0000 atom: 30 charge: 0.1737 magn: 0.0086 constr: 0.0000 atom: 31 charge: 2.0553 magn: -0.0121 constr: 0.0000 atom: 32 charge: 2.0584 magn: -0.0093 constr: 0.0000 atom: 33 charge: 0.1738 magn: 0.0043 constr: 0.0000 atom: 34 charge: 2.0418 magn: -0.0795 constr: 0.0000 atom: 35 charge: 2.0482 magn: -0.1572 constr: 0.0000 atom: 36 charge: 0.6189 magn: 0.4704 constr: 0.0000 atom: 37 charge: 2.0353 magn: -0.1146 constr: 0.0000 atom: 38 charge: 2.0554 magn: -0.0414 constr: 0.0000 atom: 39 charge: 0.1753 magn: 0.0174 constr: 0.0000 atom: 40 charge: 2.0535 magn: -0.0133 constr: 0.0000 atom: 41 charge: 2.0585 magn: -0.0173 constr: 0.0000 atom: 42 charge: 0.1744 magn: 0.0017 constr: 0.0000 atom: 43 charge: 2.0465 magn: -0.0795 constr: 0.0000 atom: 44 charge: 2.0534 magn: -0.0835 constr: 0.0000 atom: 45 charge: 0.6267 magn: 0.4950 constr: 0.0000 atom: 46 charge: 2.0532 magn: -0.0083 constr: 0.0000 atom: 47 charge: 2.0542 magn: -0.0444 constr: 0.0000 atom: 48 charge: 0.1738 magn: 0.0060 constr: 0.0000 atom: 49 charge: 0.1744 magn: 0.0067 constr: 0.0000 atom: 50 charge: 2.0516 magn: -0.0226 constr: 0.0000 atom: 51 charge: 2.0488 magn: -0.0417 constr: 0.0000 atom: 52 charge: 2.0503 magn: -0.0371 constr: 0.0000 atom: 53 charge: 2.0595 magn: -0.0158 constr: 0.0000 atom: 54 charge: 0.1746 magn: 0.0063 constr: 0.0000 atom: 55 charge: 2.0475 magn: -0.0822 constr: 0.0000 atom: 56 charge: 2.0475 magn: -0.1461 constr: 0.0000 atom: 57 charge: 0.6185 magn: 0.4670 constr: 0.0000 atom: 58 charge: 2.0450 magn: -0.0829 constr: 0.0000 atom: 59 charge: 2.0442 magn: -0.1359 constr: 0.0000 atom: 60 charge: 0.6179 magn: 0.4607 constr: 0.0000 atom: 61 charge: 2.0463 magn: -0.0505 constr: 0.0000 atom: 62 charge: 2.0490 magn: -0.0454 constr: 0.0000 atom: 63 charge: 0.1750 magn: 0.0122 constr: 0.0000 atom: 64 charge: 2.0451 magn: -0.0523 constr: 0.0000 atom: 65 charge: 2.0564 magn: -0.0474 constr: 0.0000 atom: 66 charge: 0.1748 magn: 0.0122 constr: 0.0000 atom: 67 charge: 2.0521 magn: -0.0134 constr: 0.0000 atom: 68 charge: 2.0603 magn: -0.0116 constr: 0.0000 atom: 69 charge: 0.1743 magn: 0.0059 constr: 0.0000 atom: 70 charge: 2.0547 magn: -0.0155 constr: 0.0000 atom: 71 charge: 2.0570 magn: -0.0123 constr: 0.0000 atom: 72 charge: 0.1735 magn: 0.0064 constr: 0.0000 total cpu time spent up to now is 63247.9 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 1) = 5.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 1.85204 1.73781 3.58985 spin 1 eigenvalues: 0.232 0.246 0.287 0.534 0.553 eigenvectors: 0.003 0.638 0.002 0.040 0.317 0.001 0.279 0.122 0.000 0.598 0.595 0.001 0.128 0.247 0.029 0.138 0.065 0.737 0.010 0.050 0.263 0.016 0.012 0.703 0.006 occupations: 0.355 0.134 -0.002 0.046 -0.035 0.134 0.435 -0.032 0.041 0.016 -0.002 -0.032 0.323 -0.014 -0.128 0.046 0.041 -0.014 0.292 -0.025 -0.035 0.016 -0.128 -0.025 0.447 spin 2 eigenvalues: 0.213 0.230 0.246 0.511 0.538 eigenvectors: 0.147 0.465 0.035 0.019 0.334 0.136 0.227 0.034 0.009 0.593 0.210 0.177 0.342 0.257 0.014 0.322 0.116 0.499 0.006 0.057 0.185 0.014 0.089 0.710 0.002 occupations: 0.336 0.136 -0.003 0.040 -0.042 0.136 0.414 -0.037 0.056 0.016 -0.003 -0.037 0.308 -0.009 -0.119 0.040 0.056 -0.009 0.251 -0.028 -0.042 0.016 -0.119 -0.028 0.428 atomic mag. moment = 0.114236 atom 6 Tr[ns(na)] (up, down, total) = 1.87014 1.71596 3.58610 spin 1 eigenvalues: 0.234 0.253 0.286 0.542 0.556 eigenvectors: 0.042 0.609 0.000 0.044 0.304 0.009 0.274 0.104 0.000 0.613 0.571 0.039 0.123 0.234 0.033 0.094 0.075 0.768 0.016 0.046 0.283 0.002 0.005 0.706 0.004 occupations: 0.357 0.131 -0.004 0.043 -0.043 0.131 0.442 -0.039 0.042 0.017 -0.004 -0.039 0.323 -0.009 -0.128 0.043 0.042 -0.009 0.295 -0.031 -0.043 0.017 -0.128 -0.031 0.453 spin 2 eigenvalues: 0.211 0.226 0.239 0.508 0.533 eigenvectors: 0.154 0.498 0.003 0.006 0.340 0.121 0.189 0.077 0.038 0.576 0.234 0.106 0.381 0.275 0.003 0.272 0.201 0.461 0.004 0.061 0.219 0.006 0.078 0.677 0.020 occupations: 0.329 0.134 -0.001 0.042 -0.045 0.134 0.413 -0.037 0.054 0.015 -0.001 -0.037 0.306 -0.004 -0.120 0.042 0.054 -0.004 0.248 -0.032 -0.045 0.015 -0.120 -0.032 0.421 atomic mag. moment = 0.154175 atom 12 Tr[ns(na)] (up, down, total) = 1.82715 1.77191 3.59905 spin 1 eigenvalues: 0.229 0.242 0.271 0.533 0.551 eigenvectors: 0.106 0.526 0.008 0.025 0.334 0.068 0.269 0.072 0.001 0.589 0.397 0.111 0.213 0.256 0.022 0.185 0.088 0.665 0.007 0.055 0.243 0.005 0.042 0.711 0.000 occupations: 0.352 -0.137 0.005 0.042 -0.039 -0.137 0.426 -0.035 -0.050 -0.014 0.005 -0.035 0.324 0.013 0.126 0.042 -0.050 0.013 0.278 -0.027 -0.039 -0.014 0.126 -0.027 0.447 spin 2 eigenvalues: 0.222 0.238 0.251 0.520 0.541 eigenvectors: 0.119 0.528 0.001 0.016 0.336 0.102 0.209 0.092 0.007 0.591 0.290 0.075 0.351 0.271 0.014 0.275 0.186 0.476 0.005 0.058 0.214 0.002 0.081 0.701 0.002 occupations: 0.343 -0.134 0.005 0.042 -0.040 -0.134 0.419 -0.034 -0.055 -0.014 0.005 -0.034 0.318 0.008 0.123 0.042 -0.055 0.008 0.259 -0.026 -0.040 -0.014 0.123 -0.026 0.434 atomic mag. moment = 0.055241 atom 15 Tr[ns(na)] (up, down, total) = 1.83767 1.76761 3.60529 spin 1 eigenvalues: 0.226 0.254 0.275 0.531 0.552 eigenvectors: 0.190 0.452 0.014 0.023 0.321 0.100 0.234 0.061 0.002 0.604 0.353 0.206 0.157 0.264 0.019 0.103 0.079 0.750 0.013 0.056 0.253 0.029 0.019 0.699 0.000 occupations: 0.351 -0.134 -0.008 0.039 0.039 -0.134 0.433 0.031 -0.052 0.017 -0.008 0.031 0.326 -0.006 0.127 0.039 -0.052 -0.006 0.287 0.032 0.039 0.017 0.127 0.032 0.441 spin 2 eigenvalues: 0.221 0.237 0.251 0.519 0.539 eigenvectors: 0.177 0.459 0.001 0.009 0.353 0.130 0.165 0.113 0.016 0.577 0.297 0.096 0.339 0.262 0.006 0.174 0.271 0.491 0.006 0.058 0.222 0.009 0.056 0.708 0.005 occupations: 0.344 -0.135 -0.004 0.043 0.039 -0.135 0.415 0.030 -0.052 0.017 -0.004 0.030 0.313 -0.004 0.122 0.043 -0.052 -0.004 0.261 0.029 0.039 0.017 0.122 0.029 0.435 atomic mag. moment = 0.070056 atom 18 Tr[ns(na)] (up, down, total) = 1.86739 1.71641 3.58379 spin 1 eigenvalues: 0.233 0.259 0.284 0.535 0.557 eigenvectors: 0.139 0.463 0.029 0.001 0.368 0.072 0.306 0.031 0.064 0.526 0.466 0.198 0.089 0.246 0.000 0.077 0.018 0.845 0.002 0.058 0.246 0.015 0.005 0.686 0.047 occupations: 0.366 -0.136 -0.006 0.037 0.038 -0.136 0.432 0.026 -0.047 0.015 -0.006 0.026 0.317 -0.004 0.122 0.037 -0.047 -0.004 0.296 0.031 0.038 0.015 0.122 0.031 0.456 spin 2 eigenvalues: 0.212 0.232 0.238 0.499 0.535 eigenvectors: 0.265 0.328 0.044 0.008 0.355 0.222 0.163 0.021 0.115 0.479 0.151 0.300 0.288 0.255 0.006 0.205 0.147 0.585 0.000 0.063 0.158 0.061 0.061 0.622 0.097 occupations: 0.337 -0.138 -0.001 0.039 0.041 -0.138 0.404 0.025 -0.055 0.010 -0.001 0.025 0.301 0.001 0.116 0.039 -0.055 0.001 0.251 0.031 0.041 0.010 0.116 0.031 0.425 atomic mag. moment = 0.150983 atom 25 Tr[ns(na)] (up, down, total) = 1.84530 1.76707 3.61237 spin 1 eigenvalues: 0.227 0.258 0.277 0.534 0.550 eigenvectors: 0.230 0.402 0.033 0.015 0.321 0.094 0.101 0.183 0.014 0.607 0.347 0.085 0.300 0.256 0.012 0.072 0.398 0.460 0.012 0.057 0.256 0.014 0.024 0.702 0.004 occupations: 0.349 0.128 -0.011 0.042 -0.047 0.128 0.440 -0.032 0.048 0.020 -0.011 -0.032 0.327 -0.004 -0.123 0.042 0.048 -0.004 0.284 -0.036 -0.047 0.020 -0.123 -0.036 0.445 spin 2 eigenvalues: 0.220 0.239 0.252 0.517 0.539 eigenvectors: 0.212 0.400 0.042 0.008 0.338 0.126 0.081 0.178 0.029 0.586 0.275 0.034 0.419 0.268 0.004 0.147 0.481 0.305 0.008 0.059 0.240 0.004 0.056 0.688 0.013 occupations: 0.339 0.132 -0.005 0.043 -0.045 0.132 0.423 -0.033 0.051 0.018 -0.005 -0.033 0.315 -0.001 -0.120 0.043 0.051 -0.001 0.260 -0.034 -0.045 0.018 -0.120 -0.034 0.430 atomic mag. moment = 0.078232 atom 30 Tr[ns(na)] (up, down, total) = 1.83608 1.75190 3.58797 spin 1 eigenvalues: 0.233 0.245 0.275 0.532 0.551 eigenvectors: 0.052 0.592 0.001 0.043 0.312 0.026 0.256 0.119 0.000 0.599 0.511 0.043 0.161 0.255 0.030 0.129 0.108 0.700 0.010 0.053 0.282 0.000 0.020 0.692 0.006 occupations: 0.352 0.134 -0.002 0.045 -0.038 0.134 0.432 -0.034 0.047 0.017 -0.002 -0.034 0.326 -0.011 -0.127 0.045 0.047 -0.011 0.284 -0.025 -0.038 0.017 -0.127 -0.025 0.442 spin 2 eigenvalues: 0.215 0.232 0.250 0.514 0.540 eigenvectors: 0.146 0.476 0.023 0.032 0.324 0.125 0.228 0.047 0.002 0.598 0.245 0.161 0.328 0.242 0.023 0.284 0.125 0.527 0.009 0.055 0.200 0.010 0.075 0.715 0.000 occupations: 0.339 0.136 -0.004 0.040 -0.042 0.136 0.416 -0.038 0.055 0.018 -0.004 -0.038 0.309 -0.010 -0.119 0.040 0.055 -0.010 0.256 -0.029 -0.042 0.018 -0.119 -0.029 0.432 atomic mag. moment = 0.084179 atom 33 Tr[ns(na)] (up, down, total) = 1.82085 1.78255 3.60340 spin 1 eigenvalues: 0.226 0.245 0.268 0.531 0.551 eigenvectors: 0.157 0.477 0.009 0.021 0.337 0.115 0.226 0.065 0.003 0.591 0.301 0.145 0.277 0.259 0.018 0.214 0.139 0.586 0.006 0.054 0.213 0.013 0.062 0.711 0.000 occupations: 0.351 -0.137 0.006 0.039 -0.039 -0.137 0.426 -0.032 -0.052 -0.015 0.006 -0.032 0.325 0.012 0.124 0.039 -0.052 0.012 0.273 -0.027 -0.039 -0.015 0.124 -0.027 0.446 spin 2 eigenvalues: 0.223 0.241 0.255 0.521 0.543 eigenvectors: 0.147 0.497 0.000 0.008 0.348 0.110 0.198 0.094 0.020 0.578 0.297 0.096 0.330 0.272 0.006 0.228 0.204 0.507 0.003 0.058 0.218 0.005 0.069 0.697 0.010 occupations: 0.345 -0.134 0.005 0.041 -0.042 -0.134 0.420 -0.033 -0.053 -0.014 0.005 -0.033 0.318 0.008 0.122 0.041 -0.053 0.008 0.262 -0.027 -0.042 -0.014 0.122 -0.027 0.437 atomic mag. moment = 0.038300 atom 39 Tr[ns(na)] (up, down, total) = 1.87596 1.71396 3.58993 spin 1 eigenvalues: 0.229 0.254 0.294 0.542 0.557 eigenvectors: 0.002 0.611 0.022 0.018 0.347 0.001 0.366 0.039 0.003 0.591 0.602 0.013 0.111 0.263 0.012 0.123 0.001 0.816 0.009 0.050 0.272 0.009 0.012 0.707 0.000 occupations: 0.365 -0.136 0.001 0.038 0.032 -0.136 0.436 0.031 -0.044 0.015 0.001 0.031 0.323 -0.012 0.132 0.038 -0.044 -0.012 0.302 0.032 0.032 0.015 0.132 0.032 0.451 spin 2 eigenvalues: 0.212 0.225 0.242 0.503 0.532 eigenvectors: 0.155 0.426 0.062 0.000 0.357 0.166 0.224 0.013 0.053 0.544 0.189 0.231 0.306 0.274 0.000 0.314 0.083 0.538 0.002 0.063 0.177 0.036 0.080 0.672 0.036 occupations: 0.334 -0.138 0.001 0.040 0.036 -0.138 0.405 0.028 -0.056 0.012 0.001 0.028 0.304 -0.003 0.120 0.040 -0.056 -0.003 0.250 0.031 0.036 0.012 0.120 0.031 0.422 atomic mag. moment = 0.161997 atom 42 Tr[ns(na)] (up, down, total) = 1.81490 1.79850 3.61339 spin 1 eigenvalues: 0.228 0.242 0.268 0.530 0.547 eigenvectors: 0.143 0.507 0.000 0.018 0.332 0.085 0.207 0.103 0.004 0.600 0.392 0.114 0.213 0.269 0.012 0.119 0.161 0.655 0.009 0.056 0.261 0.011 0.029 0.699 0.000 occupations: 0.346 -0.135 -0.003 0.044 0.037 -0.135 0.428 0.029 -0.049 0.017 -0.003 0.029 0.323 -0.007 0.127 0.044 -0.049 -0.007 0.277 0.029 0.037 0.017 0.127 0.029 0.441 spin 2 eigenvalues: 0.224 0.242 0.261 0.527 0.544 eigenvectors: 0.169 0.473 0.000 0.013 0.345 0.111 0.187 0.104 0.013 0.586 0.331 0.119 0.280 0.262 0.008 0.152 0.211 0.574 0.006 0.058 0.238 0.010 0.043 0.706 0.003 occupations: 0.347 -0.134 -0.004 0.042 0.041 -0.134 0.422 0.031 -0.051 0.018 -0.004 0.031 0.319 -0.007 0.124 0.042 -0.051 -0.007 0.269 0.029 0.041 0.018 0.124 0.029 0.441 atomic mag. moment = 0.016402 atom 48 Tr[ns(na)] (up, down, total) = 1.82435 1.77118 3.59553 spin 1 eigenvalues: 0.231 0.248 0.261 0.532 0.552 eigenvectors: 0.000 0.602 0.051 0.021 0.326 0.000 0.177 0.220 0.004 0.599 0.530 0.013 0.176 0.262 0.018 0.224 0.170 0.543 0.007 0.056 0.246 0.038 0.011 0.705 0.000 occupations: 0.354 0.130 0.004 0.047 0.038 0.130 0.434 0.039 0.050 -0.012 0.004 0.039 0.322 0.007 -0.127 0.047 0.050 0.007 0.270 0.027 0.038 -0.012 -0.127 0.027 0.445 spin 2 eigenvalues: 0.222 0.239 0.248 0.520 0.542 eigenvectors: 0.096 0.542 0.020 0.007 0.335 0.076 0.157 0.159 0.018 0.590 0.322 0.014 0.377 0.281 0.007 0.275 0.286 0.375 0.005 0.058 0.231 0.000 0.070 0.690 0.009 occupations: 0.341 0.133 0.006 0.042 0.040 0.133 0.423 0.034 0.054 -0.012 0.006 0.034 0.318 0.005 -0.125 0.042 0.054 0.005 0.257 0.029 0.040 -0.012 -0.125 0.029 0.432 atomic mag. moment = 0.053175 atom 49 Tr[ns(na)] (up, down, total) = 1.83576 1.77119 3.60695 spin 1 eigenvalues: 0.227 0.249 0.278 0.530 0.551 eigenvectors: 0.184 0.465 0.011 0.057 0.282 0.095 0.225 0.066 0.003 0.611 0.344 0.193 0.187 0.231 0.045 0.130 0.097 0.708 0.017 0.048 0.247 0.019 0.028 0.693 0.013 occupations: 0.347 0.133 -0.006 0.038 -0.041 0.133 0.434 -0.035 0.050 0.019 -0.006 -0.035 0.325 -0.012 -0.124 0.038 0.050 -0.012 0.286 -0.031 -0.041 0.019 -0.124 -0.031 0.443 spin 2 eigenvalues: 0.221 0.235 0.255 0.520 0.540 eigenvectors: 0.138 0.503 0.001 0.040 0.319 0.105 0.205 0.092 0.000 0.598 0.308 0.097 0.333 0.233 0.028 0.230 0.192 0.515 0.011 0.052 0.220 0.003 0.059 0.716 0.003 occupations: 0.342 0.134 -0.004 0.042 -0.042 0.134 0.418 -0.035 0.051 0.019 -0.004 -0.035 0.313 -0.009 -0.120 0.042 0.051 -0.009 0.261 -0.028 -0.042 0.019 -0.120 -0.028 0.438 atomic mag. moment = 0.064575 atom 54 Tr[ns(na)] (up, down, total) = 1.83619 1.77578 3.61197 spin 1 eigenvalues: 0.226 0.258 0.268 0.531 0.552 eigenvectors: 0.253 0.409 0.002 0.015 0.322 0.116 0.134 0.126 0.022 0.602 0.285 0.151 0.290 0.264 0.010 0.094 0.284 0.552 0.011 0.059 0.253 0.023 0.029 0.688 0.007 occupations: 0.349 0.130 -0.008 0.040 -0.050 0.130 0.439 -0.035 0.052 0.020 -0.008 -0.035 0.327 -0.001 -0.122 0.040 0.052 -0.001 0.281 -0.036 -0.050 0.020 -0.122 -0.036 0.441 spin 2 eigenvalues: 0.221 0.240 0.254 0.520 0.541 eigenvectors: 0.217 0.405 0.031 0.006 0.341 0.127 0.090 0.169 0.038 0.576 0.280 0.052 0.398 0.268 0.003 0.133 0.446 0.353 0.007 0.062 0.244 0.006 0.050 0.682 0.018 occupations: 0.341 0.132 -0.004 0.044 -0.046 0.132 0.424 -0.033 0.051 0.019 -0.004 -0.033 0.316 -0.001 -0.121 0.044 0.051 -0.001 0.263 -0.034 -0.046 0.019 -0.121 -0.034 0.432 atomic mag. moment = 0.060416 atom 63 Tr[ns(na)] (up, down, total) = 1.86048 1.74321 3.60369 spin 1 eigenvalues: 0.229 0.243 0.297 0.541 0.550 eigenvectors: 0.004 0.604 0.023 0.148 0.221 0.001 0.242 0.167 0.087 0.503 0.612 0.012 0.099 0.177 0.100 0.120 0.108 0.709 0.037 0.026 0.263 0.034 0.002 0.551 0.150 occupations: 0.357 -0.133 0.001 0.052 0.029 -0.133 0.433 0.025 -0.033 0.020 0.001 0.025 0.323 -0.010 0.136 0.052 -0.033 -0.010 0.298 0.028 0.029 0.020 0.136 0.028 0.450 spin 2 eigenvalues: 0.214 0.228 0.250 0.519 0.533 eigenvectors: 0.099 0.532 0.004 0.044 0.321 0.090 0.246 0.069 0.000 0.594 0.345 0.097 0.288 0.243 0.028 0.227 0.122 0.588 0.015 0.049 0.239 0.004 0.051 0.698 0.009 occupations: 0.337 -0.136 -0.000 0.042 0.037 -0.136 0.409 0.031 -0.050 0.021 -0.000 0.031 0.308 -0.007 0.126 0.042 -0.050 -0.007 0.257 0.030 0.037 0.021 0.126 0.030 0.432 atomic mag. moment = 0.117266 atom 66 Tr[ns(na)] (up, down, total) = 1.85794 1.74151 3.59946 spin 1 eigenvalues: 0.232 0.247 0.288 0.538 0.552 eigenvectors: 0.011 0.621 0.004 0.003 0.360 0.009 0.276 0.118 0.022 0.575 0.579 0.007 0.135 0.278 0.001 0.119 0.090 0.732 0.004 0.055 0.283 0.005 0.010 0.693 0.009 occupations: 0.358 -0.136 0.001 0.046 0.032 -0.136 0.434 0.023 -0.040 0.016 0.001 0.023 0.325 -0.009 0.131 0.046 -0.040 -0.009 0.293 0.029 0.032 0.016 0.131 0.029 0.448 spin 2 eigenvalues: 0.214 0.232 0.249 0.511 0.536 eigenvectors: 0.183 0.417 0.043 0.001 0.356 0.159 0.216 0.023 0.044 0.558 0.217 0.237 0.275 0.271 0.000 0.246 0.096 0.596 0.003 0.059 0.195 0.033 0.064 0.681 0.026 occupations: 0.338 -0.137 0.000 0.038 0.039 -0.137 0.411 0.029 -0.054 0.016 0.000 0.029 0.308 -0.005 0.121 0.038 -0.054 -0.005 0.256 0.031 0.039 0.016 0.121 0.031 0.428 atomic mag. moment = 0.116431 atom 69 Tr[ns(na)] (up, down, total) = 1.82663 1.77334 3.59996 spin 1 eigenvalues: 0.229 0.246 0.268 0.534 0.549 eigenvectors: 0.173 0.469 0.001 0.008 0.348 0.083 0.203 0.121 0.011 0.582 0.396 0.115 0.214 0.264 0.011 0.110 0.201 0.632 0.004 0.053 0.237 0.012 0.032 0.714 0.006 occupations: 0.351 0.136 0.010 0.041 0.039 0.136 0.427 0.033 0.047 -0.011 0.010 0.033 0.323 0.010 -0.126 0.041 0.047 0.010 0.275 0.026 0.039 -0.011 -0.126 0.026 0.450 spin 2 eigenvalues: 0.222 0.241 0.251 0.520 0.539 eigenvectors: 0.179 0.429 0.040 0.002 0.349 0.108 0.106 0.187 0.027 0.572 0.320 0.027 0.374 0.275 0.004 0.173 0.437 0.332 0.002 0.056 0.220 0.001 0.066 0.694 0.020 occupations: 0.343 0.133 0.009 0.040 0.041 0.133 0.419 0.032 0.051 -0.011 0.009 0.032 0.316 0.006 -0.123 0.040 0.051 0.006 0.258 0.025 0.041 -0.011 -0.123 0.025 0.437 atomic mag. moment = 0.053289 atom 72 Tr[ns(na)] (up, down, total) = 1.82461 1.76701 3.59163 spin 1 eigenvalues: 0.229 0.244 0.268 0.533 0.551 eigenvectors: 0.184 0.460 0.000 0.000 0.356 0.089 0.217 0.098 0.050 0.546 0.385 0.150 0.195 0.269 0.001 0.103 0.157 0.681 0.001 0.058 0.239 0.016 0.026 0.679 0.040 occupations: 0.350 0.137 0.007 0.042 0.042 0.137 0.427 0.033 0.047 -0.011 0.007 0.033 0.321 0.009 -0.125 0.042 0.047 0.009 0.277 0.028 0.042 -0.011 -0.125 0.028 0.449 spin 2 eigenvalues: 0.221 0.239 0.249 0.518 0.540 eigenvectors: 0.203 0.440 0.007 0.000 0.350 0.122 0.140 0.135 0.064 0.539 0.297 0.081 0.347 0.275 0.000 0.161 0.330 0.450 0.001 0.059 0.217 0.009 0.061 0.661 0.052 occupations: 0.341 0.134 0.007 0.040 0.042 0.134 0.418 0.031 0.052 -0.010 0.007 0.031 0.314 0.004 -0.122 0.040 0.052 0.004 0.259 0.027 0.042 -0.010 -0.122 0.027 0.436 atomic mag. moment = 0.057601 N of occupied +U levels = 61.180326 --- exit write_ns --- ------ SPIN UP ------------ k = 0.0272 0.0153 0.0485 ( 41145 PWs) bands (ev): -12.2740 -12.1207 -11.9484 -11.8751 -11.8106 -11.7122 -11.6299 -11.5643 -11.5431 -11.3968 -11.3701 -11.3360 -11.2605 -11.2079 -11.1406 -11.0796 -11.0621 -11.0407 -11.0170 -11.0127 -10.9510 -10.9463 -10.9319 -10.8959 -10.8821 -10.8589 -10.8482 -10.8413 -10.8294 -10.8175 -10.8044 -10.7901 -10.7816 -10.7754 -10.7656 -10.7467 -10.7365 -10.7292 -10.7166 -10.6981 -10.6786 -10.6603 -10.6544 -10.6314 -10.6096 -10.6073 -10.5317 -10.5075 -0.2043 -0.0067 0.0688 0.1667 0.2819 0.3189 0.3607 0.4229 0.4934 0.5040 0.5506 0.5670 0.6071 0.6374 0.6707 0.6916 0.7109 0.7428 0.7521 0.7930 0.8273 0.8559 0.8890 0.9059 0.9280 0.9596 0.9890 1.0032 1.0545 1.0709 1.0976 1.1054 1.1522 1.1712 1.1894 1.2073 1.2358 1.2502 1.2772 1.3042 1.3310 1.3601 1.3852 1.4095 1.4333 1.4404 1.4916 1.5108 1.5528 1.6048 1.6396 1.6749 1.7082 1.7383 1.7530 1.8568 1.8842 1.9206 1.9558 2.0070 2.0529 2.0965 2.1362 2.1692 2.1879 2.2146 2.2639 2.3069 2.3303 2.3681 2.4247 2.4571 2.5474 2.5767 2.6296 2.6691 2.7186 2.7714 2.7977 2.8245 2.8670 2.8773 2.9480 2.9878 3.0482 3.1007 3.1222 3.1913 3.2055 3.2532 3.2788 3.2954 3.3221 3.3601 3.3937 3.4335 3.4391 3.4619 3.5016 3.5418 3.5724 3.5947 3.6211 3.6544 3.6963 3.7333 3.7583 3.7835 3.8359 3.9176 3.9383 3.9705 4.0066 4.0244 4.0460 4.0562 4.1086 4.1255 4.1682 4.2003 4.2501 4.2882 4.3219 4.3445 4.3713 4.3894 4.4466 4.4595 4.5056 4.5350 4.5567 4.5930 4.6119 4.6897 4.7349 4.7667 4.8024 4.8891 4.9374 4.9561 4.9782 5.0606 5.0919 5.2132 5.2401 5.2958 5.3157 5.3619 5.3989 5.4341 5.4607 5.4720 5.5792 5.6024 5.6993 5.7437 5.7956 5.8717 5.9545 6.0304 6.0865 6.1327 6.2156 6.2758 6.3723 7.8380 7.9406 7.9730 8.0371 8.1591 8.1725 8.2569 8.3127 8.3820 8.4850 8.5181 8.7915 8.8792 8.9425 9.0029 9.0737 9.1150 9.1628 9.1791 9.2131 9.2324 9.2702 9.2801 9.2951 9.3529 9.3749 k =-0.0272-0.0153 0.0485 ( 41145 PWs) bands (ev): -12.2748 -12.1186 -11.9490 -11.8710 -11.8133 -11.7284 -11.6118 -11.5704 -11.5267 -11.4041 -11.3832 -11.3397 -11.2649 -11.2038 -11.1259 -11.0970 -11.0662 -11.0327 -10.9965 -10.9837 -10.9723 -10.9409 -10.9237 -10.9082 -10.8897 -10.8656 -10.8545 -10.8454 -10.8374 -10.8257 -10.8047 -10.7978 -10.7790 -10.7672 -10.7594 -10.7458 -10.7373 -10.7210 -10.7095 -10.6983 -10.6745 -10.6604 -10.6521 -10.6444 -10.6153 -10.5984 -10.5387 -10.5011 -0.2054 -0.0126 0.0749 0.1639 0.2821 0.3194 0.3616 0.4260 0.4744 0.5197 0.5491 0.5629 0.6115 0.6446 0.6548 0.6792 0.7075 0.7382 0.7717 0.7848 0.8341 0.8561 0.8821 0.9093 0.9405 0.9591 0.9883 1.0317 1.0554 1.0651 1.0756 1.1138 1.1336 1.1681 1.1957 1.2168 1.2565 1.2639 1.2875 1.3121 1.3360 1.3576 1.3696 1.4056 1.4278 1.4617 1.5120 1.5405 1.5576 1.5738 1.5996 1.6468 1.6843 1.7056 1.8012 1.8302 1.9033 1.9378 1.9745 2.0350 2.0587 2.0943 2.1035 2.1552 2.1888 2.2079 2.2623 2.2740 2.3315 2.3550 2.4278 2.4781 2.5199 2.5728 2.6154 2.6763 2.7116 2.7424 2.7741 2.8417 2.9330 2.9413 2.9596 2.9993 3.0325 3.0994 3.1426 3.1789 3.2153 3.2385 3.2746 3.2959 3.3144 3.3333 3.3770 3.4169 3.4577 3.4656 3.4881 3.5324 3.5681 3.5882 3.6412 3.6596 3.6940 3.7394 3.7837 3.8148 3.8452 3.8696 3.8963 3.9599 4.0028 4.0372 4.0534 4.0768 4.1097 4.1361 4.1732 4.1993 4.2378 4.2701 4.2978 4.3462 4.3939 4.4265 4.4459 4.4648 4.5091 4.5312 4.5943 4.6273 4.6382 4.6757 4.7067 4.7621 4.8100 4.8432 4.9092 4.9264 4.9647 5.0740 5.1184 5.2126 5.2280 5.2874 5.3139 5.3614 5.3844 5.4173 5.4793 5.5167 5.5415 5.6219 5.6956 5.7702 5.8221 5.8368 5.9475 6.0031 6.0982 6.1605 6.2070 6.2859 6.3695 7.8242 7.9243 7.9789 8.0820 8.1424 8.1623 8.2714 8.3094 8.3733 8.4219 8.5311 8.8028 8.9076 8.9663 9.0069 9.0785 9.0934 9.1216 9.1586 9.2115 9.2426 9.2746 9.2962 9.3193 9.3347 9.3944 k =-0.0272 0.0153-0.0485 ( 41145 PWs) bands (ev): -12.2748 -12.1181 -11.9448 -11.8852 -11.8122 -11.6981 -11.6541 -11.5594 -11.4920 -11.4436 -11.3953 -11.3106 -11.2479 -11.2143 -11.1179 -11.1091 -11.0751 -11.0238 -11.0156 -10.9941 -10.9622 -10.9437 -10.9360 -10.8984 -10.8903 -10.8626 -10.8492 -10.8331 -10.8251 -10.8154 -10.8012 -10.7982 -10.7869 -10.7705 -10.7567 -10.7531 -10.7389 -10.7311 -10.7068 -10.6992 -10.6868 -10.6590 -10.6496 -10.6365 -10.6138 -10.5984 -10.5340 -10.5071 -0.2042 -0.0063 0.0677 0.1670 0.2819 0.3213 0.3567 0.4155 0.4887 0.5243 0.5385 0.5935 0.5962 0.6352 0.6576 0.6934 0.7221 0.7371 0.7697 0.7884 0.8208 0.8563 0.8738 0.9080 0.9367 0.9567 0.9833 1.0110 1.0293 1.0723 1.1049 1.1250 1.1455 1.1740 1.1856 1.2084 1.2252 1.2435 1.2716 1.3144 1.3349 1.3587 1.3857 1.4060 1.4439 1.4660 1.4868 1.5331 1.5797 1.6011 1.6117 1.6338 1.6744 1.7062 1.7850 1.8509 1.9072 1.9435 1.9879 2.0069 2.0351 2.1066 2.1361 2.1596 2.1839 2.2257 2.2536 2.2812 2.3280 2.3466 2.4655 2.5086 2.5495 2.5686 2.6207 2.6343 2.6715 2.7354 2.8116 2.8380 2.9005 2.9291 2.9473 2.9800 3.0072 3.0614 3.1437 3.1880 3.2223 3.2638 3.2895 3.3231 3.3350 3.3586 3.3744 3.4125 3.4543 3.4687 3.5099 3.5383 3.5757 3.5900 3.6224 3.6591 3.7072 3.7118 3.7625 3.7911 3.8514 3.8693 3.9057 3.9541 3.9865 4.0138 4.0618 4.0958 4.1202 4.1585 4.1757 4.1969 4.2259 4.2663 4.3057 4.3231 4.3581 4.4095 4.4205 4.4643 4.5346 4.5469 4.5916 4.6307 4.6447 4.6731 4.7157 4.7847 4.8168 4.8369 4.8909 4.9777 4.9977 5.0460 5.1022 5.2116 5.2312 5.2913 5.3154 5.3628 5.4061 5.4361 5.4564 5.4661 5.5725 5.6117 5.7053 5.7397 5.7928 5.8746 5.9535 6.0267 6.0841 6.1495 6.2049 6.2810 6.3720 7.8332 7.9178 8.0020 8.0475 8.1426 8.1845 8.2527 8.3066 8.3804 8.4795 8.5165 8.7865 8.8794 8.9713 9.0192 9.0398 9.1183 9.1575 9.1883 9.2008 9.2540 9.2755 9.2886 9.3159 9.3408 9.3711 k = 0.0272-0.0153-0.0485 ( 41145 PWs) bands (ev): -12.2747 -12.1191 -11.9421 -11.8892 -11.8103 -11.6854 -11.6574 -11.5754 -11.4877 -11.4433 -11.3953 -11.3101 -11.2510 -11.2107 -11.1441 -11.0861 -11.0619 -11.0315 -11.0157 -10.9819 -10.9635 -10.9391 -10.9208 -10.9056 -10.8893 -10.8693 -10.8545 -10.8472 -10.8402 -10.8207 -10.8081 -10.7929 -10.7846 -10.7708 -10.7567 -10.7474 -10.7326 -10.7155 -10.7118 -10.6927 -10.6867 -10.6615 -10.6513 -10.6396 -10.6137 -10.6018 -10.5381 -10.5009 -0.2050 -0.0123 0.0754 0.1612 0.2780 0.3235 0.3702 0.4175 0.4790 0.5199 0.5483 0.5701 0.5853 0.6401 0.6744 0.6848 0.7041 0.7304 0.7682 0.7979 0.8401 0.8606 0.8800 0.8898 0.9436 0.9734 0.9864 1.0287 1.0430 1.0700 1.0898 1.0961 1.1448 1.1672 1.1914 1.2161 1.2517 1.2683 1.2907 1.3156 1.3393 1.3626 1.3747 1.4036 1.4446 1.4578 1.4862 1.5431 1.5468 1.5607 1.6063 1.6469 1.6724 1.7495 1.7908 1.8269 1.8642 1.9471 2.0006 2.0307 2.0528 2.0671 2.1335 2.1451 2.1820 2.2350 2.2607 2.2844 2.3258 2.3739 2.3962 2.4223 2.5458 2.5848 2.6338 2.6774 2.7230 2.7735 2.8087 2.8273 2.8966 2.9310 2.9566 3.0043 3.0580 3.1177 3.1514 3.1652 3.1980 3.2143 3.2540 3.2725 3.3136 3.3559 3.3900 3.3987 3.4362 3.4744 3.4810 3.5099 3.5273 3.5938 3.6639 3.6886 3.7059 3.7386 3.7598 3.8074 3.8461 3.9224 3.9602 3.9785 3.9892 4.0131 4.0382 4.0825 4.1096 4.1225 4.1790 4.2161 4.2341 4.2820 4.3195 4.3550 4.3752 4.3999 4.4465 4.4549 4.4913 4.5097 4.5679 4.6209 4.6309 4.6947 4.7183 4.7717 4.7949 4.8726 4.8966 4.9280 4.9918 5.0709 5.1202 5.1993 5.2260 5.2651 5.3086 5.3659 5.4117 5.4274 5.4827 5.5173 5.5475 5.6273 5.6829 5.7507 5.8178 5.8386 5.9524 6.0013 6.0936 6.1797 6.2113 6.2666 6.3748 7.8251 7.9202 7.9802 8.0730 8.1445 8.1790 8.2555 8.3162 8.3693 8.4311 8.5358 8.8045 8.9033 8.9713 9.0218 9.0332 9.1091 9.1379 9.1624 9.2038 9.2384 9.2683 9.2874 9.3009 9.3449 9.3711 ------ SPIN DOWN ---------- k = 0.0272 0.0153 0.0485 ( 41145 PWs) bands (ev): -12.5553 -12.4105 -12.2205 -12.0423 -12.0041 -11.8530 -11.7994 -11.7573 -11.7051 -11.6047 -11.5579 -11.5345 -11.4545 -11.4273 -11.3812 -11.3364 -11.2876 -11.2455 -11.2055 -11.1676 -11.1514 -11.1158 -11.1048 -11.0859 -11.0668 -11.0181 -10.9899 -10.9793 -10.9527 -10.9440 -10.9297 -10.9170 -10.9047 -10.8853 -10.8722 -10.8610 -10.8483 -10.8384 -10.8348 -10.8255 -10.8146 -10.7996 -10.7682 -10.7564 -10.7360 -10.7013 -10.6815 -10.6410 0.2398 0.3706 0.4179 0.4579 0.5130 0.6317 0.6557 0.6880 0.7199 0.7534 0.7896 0.8327 0.8552 0.8777 0.8997 0.9512 0.9785 1.0258 1.0364 1.0596 1.0897 1.1061 1.1276 1.1529 1.1843 1.2142 1.2311 1.2718 1.3020 1.3213 1.3415 1.3557 1.3821 1.4041 1.4219 1.4395 1.4762 1.4976 1.5250 1.5442 1.5767 1.6066 1.6154 1.6605 1.6783 1.7283 1.7399 1.8031 1.8292 1.8487 1.9189 1.9507 2.0164 2.0499 2.0903 2.1293 2.1516 2.1641 2.1937 2.2248 2.2565 2.2761 2.2990 2.3435 2.3729 2.4080 2.4552 2.4671 2.5236 2.5632 2.6124 2.6410 2.6980 2.7301 2.7692 2.8385 2.8562 2.8885 2.9294 2.9497 2.9872 3.0438 3.0796 3.1209 3.1408 3.1643 3.2248 3.2485 3.2646 3.3032 3.3610 3.3744 3.4108 3.4313 3.4572 3.4885 3.5213 3.5368 3.5649 3.6176 3.6217 3.6480 3.6675 3.7023 3.7538 3.8036 3.8562 3.9326 3.9538 3.9902 4.0063 4.0376 4.0445 4.1118 4.1431 4.1548 4.1770 4.1884 4.2425 4.2612 4.2888 4.3105 4.3395 4.3709 4.4022 4.4172 4.4236 4.4845 4.5071 4.5379 4.5530 4.5816 4.6284 4.7034 4.7247 4.7648 4.7954 4.8110 4.9055 4.9215 5.0019 5.0285 5.0967 5.1801 8.9694 9.1104 9.1616 9.1761 9.2198 9.2764 9.3154 9.3262 9.3407 9.3616 9.3956 9.4297 9.4529 9.4670 9.4895 9.5127 9.5323 9.5553 9.5788 9.5992 9.6416 9.6449 9.6757 9.6796 9.7007 9.7295 9.7402 9.7705 9.7839 9.7912 9.8437 9.8675 9.9000 9.9133 9.9244 9.9376 9.9593 9.9815 10.0154 10.0424 10.0596 10.1012 10.1145 10.1343 10.1650 10.1773 10.2083 k =-0.0272-0.0153 0.0485 ( 41145 PWs) bands (ev): -12.5555 -12.4111 -12.2175 -12.0567 -11.9911 -11.8521 -11.7877 -11.7519 -11.7054 -11.6406 -11.5551 -11.5210 -11.4769 -11.4435 -11.3567 -11.3147 -11.2713 -11.2446 -11.2175 -11.1635 -11.1469 -11.1259 -11.0998 -11.0912 -11.0516 -11.0321 -11.0168 -10.9821 -10.9684 -10.9391 -10.9226 -10.9114 -10.9001 -10.8728 -10.8684 -10.8680 -10.8491 -10.8414 -10.8307 -10.8252 -10.8058 -10.7856 -10.7730 -10.7555 -10.7456 -10.7092 -10.6908 -10.6310 0.2390 0.3654 0.4114 0.4510 0.5244 0.6259 0.6576 0.7200 0.7389 0.7628 0.7728 0.8198 0.8604 0.8823 0.8975 0.9127 0.9773 1.0156 1.0270 1.0581 1.0849 1.1135 1.1362 1.1534 1.1821 1.2074 1.2450 1.2634 1.2925 1.3173 1.3440 1.3673 1.3732 1.4080 1.4372 1.4499 1.4998 1.5218 1.5252 1.5572 1.5833 1.6072 1.6399 1.6535 1.6742 1.7134 1.7469 1.7861 1.8228 1.8625 1.8916 1.9330 1.9992 2.0467 2.0686 2.1071 2.1268 2.1748 2.1926 2.2328 2.2583 2.2824 2.3402 2.3571 2.3789 2.4104 2.4690 2.5033 2.5141 2.5479 2.5560 2.6299 2.6611 2.7217 2.7887 2.8260 2.8475 2.8848 2.9413 2.9618 2.9928 3.0652 3.0875 3.1348 3.1514 3.1944 3.2249 3.2609 3.3010 3.3129 3.3412 3.3766 3.3892 3.4303 3.4361 3.4943 3.5187 3.5436 3.5563 3.5838 3.6202 3.6594 3.6886 3.7214 3.7710 3.7848 3.8624 3.8985 3.9401 3.9756 3.9994 4.0277 4.0532 4.0771 4.1330 4.1607 4.1715 4.2105 4.2149 4.2446 4.2698 4.3020 4.3561 4.3853 4.4172 4.4380 4.4577 4.4815 4.5191 4.5270 4.5714 4.5964 4.6183 4.7010 4.7530 4.7742 4.7979 4.8160 4.8738 4.9154 4.9883 5.0258 5.1036 5.1731 8.9859 9.0833 9.1530 9.1821 9.2267 9.2589 9.2873 9.3325 9.3609 9.3883 9.4018 9.4110 9.4438 9.4736 9.4888 9.5178 9.5286 9.5529 9.5836 9.6122 9.6197 9.6534 9.6646 9.6874 9.7038 9.7287 9.7512 9.7599 9.7824 9.8108 9.8289 9.8594 9.8766 9.9080 9.9320 9.9574 9.9729 9.9961 10.0127 10.0266 10.0618 10.0948 10.1183 10.1530 10.1652 10.1868 10.2212 k =-0.0272 0.0153-0.0485 ( 41145 PWs) bands (ev): -12.5555 -12.4104 -12.2177 -12.0669 -11.9534 -11.8937 -11.8227 -11.7268 -11.6875 -11.6104 -11.5652 -11.4993 -11.4860 -11.4430 -11.3884 -11.3278 -11.2825 -11.2336 -11.1897 -11.1828 -11.1460 -11.1326 -11.1082 -11.0823 -11.0543 -11.0273 -10.9932 -10.9730 -10.9616 -10.9406 -10.9302 -10.9144 -10.9009 -10.8824 -10.8729 -10.8671 -10.8485 -10.8405 -10.8336 -10.8240 -10.8108 -10.8015 -10.7686 -10.7626 -10.7197 -10.7109 -10.6827 -10.6403 0.2397 0.3759 0.4130 0.4586 0.5122 0.6115 0.6717 0.6897 0.7211 0.7620 0.7914 0.8212 0.8640 0.8866 0.9127 0.9368 0.9627 0.9971 1.0254 1.0668 1.0867 1.1146 1.1293 1.1728 1.2055 1.2206 1.2416 1.2710 1.2940 1.3107 1.3381 1.3616 1.3656 1.3936 1.4225 1.4377 1.4715 1.4982 1.5289 1.5660 1.5731 1.6081 1.6236 1.6649 1.6869 1.7423 1.7542 1.7844 1.8269 1.8560 1.9006 1.9345 1.9896 2.0480 2.0644 2.0922 2.1359 2.1714 2.2030 2.2510 2.2669 2.3016 2.3212 2.3578 2.3906 2.4133 2.4351 2.4786 2.5327 2.5637 2.6190 2.6229 2.6490 2.7300 2.7792 2.8278 2.8400 2.8970 2.9267 2.9768 3.0087 3.0430 3.0801 3.1028 3.1513 3.1962 3.2239 3.2827 3.2969 3.3138 3.3359 3.3598 3.3817 3.4106 3.4429 3.4478 3.5032 3.5356 3.5693 3.5782 3.6294 3.6544 3.6795 3.7234 3.7670 3.7932 3.8847 3.9308 3.9520 3.9999 4.0318 4.0457 4.0663 4.0968 4.1302 4.1444 4.1693 4.1929 4.2092 4.2325 4.2639 4.3111 4.3764 4.4059 4.4147 4.4288 4.4743 4.4810 4.4877 4.5123 4.5477 4.5993 4.6131 4.6809 4.7020 4.7822 4.7970 4.8190 4.8859 4.9295 5.0013 5.0212 5.1107 5.1800 8.9675 9.1274 9.1526 9.1802 9.2241 9.2593 9.2962 9.3153 9.3397 9.3746 9.3938 9.4292 9.4547 9.4725 9.4981 9.5161 9.5364 9.5600 9.5809 9.6010 9.6169 9.6559 9.6733 9.6946 9.7106 9.7342 9.7500 9.7681 9.7985 9.8219 9.8329 9.8535 9.8747 9.8837 9.9024 9.9287 9.9614 9.9848 10.0101 10.0429 10.0783 10.0967 10.1169 10.1632 10.1822 10.1931 10.2122 k = 0.0272-0.0153-0.0485 ( 41145 PWs) bands (ev): -12.5558 -12.4093 -12.2189 -12.0782 -11.9483 -11.8592 -11.8255 -11.7253 -11.6897 -11.6415 -11.5880 -11.5515 -11.4444 -11.4088 -11.3553 -11.3320 -11.2716 -11.2511 -11.2093 -11.1702 -11.1565 -11.1276 -11.0971 -11.0841 -11.0499 -11.0401 -11.0058 -10.9809 -10.9697 -10.9458 -10.9206 -10.9123 -10.8948 -10.8834 -10.8706 -10.8589 -10.8460 -10.8371 -10.8343 -10.8261 -10.8097 -10.7830 -10.7705 -10.7579 -10.7432 -10.7174 -10.6857 -10.6311 0.2399 0.3708 0.4001 0.4548 0.5315 0.6198 0.6755 0.6868 0.7302 0.7555 0.7747 0.8177 0.8440 0.9093 0.9335 0.9454 0.9805 0.9931 1.0295 1.0596 1.0824 1.1054 1.1265 1.1577 1.1809 1.2045 1.2451 1.2707 1.2790 1.3141 1.3234 1.3660 1.3774 1.4281 1.4485 1.4647 1.4862 1.5030 1.5158 1.5725 1.5757 1.5876 1.6267 1.6410 1.6670 1.7135 1.7500 1.7995 1.8241 1.8528 1.9168 1.9497 1.9972 2.0494 2.1094 2.1392 2.1592 2.1746 2.1919 2.2333 2.2439 2.2672 2.3220 2.3413 2.3506 2.4170 2.4317 2.4621 2.5186 2.5462 2.5780 2.6199 2.6926 2.7284 2.7860 2.8215 2.8541 2.9044 2.9453 2.9741 3.0062 3.0509 3.0769 3.1277 3.1446 3.1810 3.2175 3.2397 3.3028 3.3288 3.3552 3.3720 3.4086 3.4333 3.4385 3.4877 3.4976 3.5376 3.5828 3.6065 3.6368 3.6590 3.6837 3.7081 3.7644 3.7867 3.8285 3.8810 3.9515 3.9778 4.0006 4.0427 4.0603 4.0934 4.1245 4.1410 4.1720 4.2017 4.2325 4.2559 4.2764 4.3229 4.3328 4.3893 4.3955 4.4214 4.4605 4.4745 4.5106 4.5434 4.5581 4.6135 4.6680 4.6820 4.7181 4.7548 4.7807 4.8388 4.8996 4.9505 4.9873 5.0032 5.0921 5.1753 8.9650 9.1209 9.1547 9.1769 9.2178 9.2846 9.3041 9.3149 9.3463 9.3649 9.3900 9.4167 9.4554 9.4649 9.4921 9.5256 9.5377 9.5627 9.5817 9.5951 9.6232 9.6403 9.6675 9.6918 9.7008 9.7226 9.7359 9.7487 9.7940 9.8146 9.8471 9.8752 9.8853 9.9089 9.9305 9.9414 9.9635 9.9697 10.0148 10.0440 10.0729 10.1027 10.1275 10.1376 10.1499 10.1821 10.2202 the Fermi energy is 5.9060 ev ! total energy = -1791.25050761 Ry Harris-Foulkes estimate = -1791.25053227 Ry estimated scf accuracy < 0.00005732 Ry The total energy is the sum of the following terms: one-electron contribution = -433.74430138 Ry hartree contribution = 474.62706829 Ry xc contribution = -408.02107494 Ry ewald contribution = -1430.65882128 Ry Hubbard energy = 6.54662169 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 27.25 Bohr mag/cell convergence has been achieved in 62 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00953942 -0.00958515 0.00910524 atom 2 type 2 force = 0.00110206 0.00219465 0.00119517 atom 3 type 2 force = 0.00270753 0.00019501 -0.00579751 atom 4 type 2 force = 0.00063318 -0.00582305 0.00805921 atom 5 type 2 force = -0.00096843 0.00041731 0.00332495 atom 6 type 1 force = -0.00497663 0.01156880 -0.01904072 atom 7 type 2 force = 0.00322664 0.00226814 -0.00838655 atom 8 type 2 force = -0.02372901 -0.01879704 0.00005766 atom 9 type 3 force = -0.00123081 -0.02194031 0.02190227 atom 10 type 2 force = -0.00065437 0.00207948 0.00145903 atom 11 type 2 force = 0.00211514 0.00165827 -0.00096343 atom 12 type 1 force = 0.00857499 -0.00426721 -0.00208377 atom 13 type 2 force = -0.00046942 0.00170005 -0.00319922 atom 14 type 2 force = -0.00036731 0.00229673 0.00227057 atom 15 type 1 force = -0.00319596 -0.00599166 0.00599417 atom 16 type 2 force = -0.00873062 -0.00196797 -0.01361444 atom 17 type 2 force = 0.00376556 0.00313329 0.00040657 atom 18 type 1 force = -0.00461166 0.00323189 0.00551376 atom 19 type 2 force = 0.00733799 0.00234135 0.00588543 atom 20 type 2 force = 0.00470322 -0.01669276 0.00490324 atom 21 type 3 force = 0.01628101 -0.01135896 -0.01342911 atom 22 type 2 force = -0.00238666 -0.00041357 -0.01280746 atom 23 type 2 force = -0.01285689 0.02331062 -0.00570881 atom 24 type 3 force = -0.01081796 0.00339017 0.01676814 atom 25 type 1 force = -0.00877926 0.00949024 -0.00024992 atom 26 type 2 force = 0.00035500 -0.00003529 0.00414664 atom 27 type 2 force = 0.00975029 -0.00522344 -0.00333340 atom 28 type 2 force = -0.00595568 0.00771067 0.00190951 atom 29 type 2 force = 0.00411588 0.00240208 -0.00415934 atom 30 type 1 force = -0.00600639 -0.00113786 0.00364916 atom 31 type 2 force = -0.00096435 -0.00073294 -0.00111791 atom 32 type 2 force = -0.00097016 -0.00142262 0.00049619 atom 33 type 1 force = -0.00162839 0.00712976 0.00018261 atom 34 type 2 force = 0.00527805 0.00559873 0.02580010 atom 35 type 2 force = 0.00584062 0.01461422 -0.01086166 atom 36 type 3 force = 0.00850446 0.01197820 -0.01361429 atom 37 type 2 force = 0.02602948 0.02285996 0.01232275 atom 38 type 2 force = 0.00207084 -0.00625795 -0.00640227 atom 39 type 1 force = 0.00699702 0.00746481 -0.01292511 atom 40 type 2 force = -0.00189604 -0.00138694 -0.00069404 atom 41 type 2 force = 0.00093315 -0.00249189 -0.00188915 atom 42 type 1 force = -0.00300264 0.00521847 0.00214734 atom 43 type 2 force = 0.00205811 -0.00319456 0.00733791 atom 44 type 2 force = -0.00286368 0.00001500 0.00004388 atom 45 type 3 force = -0.00628842 0.00225560 -0.01645766 atom 46 type 2 force = 0.00211583 0.00114933 0.00117011 atom 47 type 2 force = 0.01189618 -0.01022169 0.00093974 atom 48 type 1 force = -0.00675373 0.00327276 0.00683820 atom 49 type 1 force = 0.00488833 -0.00499351 -0.00001807 atom 50 type 2 force = -0.00236454 -0.00523014 0.00046799 atom 51 type 2 force = 0.00037820 0.00105662 0.00063955 atom 52 type 2 force = -0.00795411 0.00388534 0.00196480 atom 53 type 2 force = -0.00318264 -0.00121233 -0.00027877 atom 54 type 1 force = 0.00200937 0.00223126 -0.00446724 atom 55 type 2 force = -0.00376111 -0.00772975 -0.02173370 atom 56 type 2 force = -0.01029643 -0.01878191 0.01462087 atom 57 type 3 force = -0.00143590 -0.00008730 0.00819035 atom 58 type 2 force = 0.00435977 -0.00011505 0.02568954 atom 59 type 2 force = -0.00586170 -0.00878352 0.00572249 atom 60 type 3 force = -0.00538311 0.00528853 -0.02025466 atom 61 type 2 force = 0.01246663 0.02157445 -0.01247254 atom 62 type 2 force = -0.00142578 0.00131115 0.00308086 atom 63 type 1 force = 0.01656292 0.00961789 -0.00934126 atom 64 type 2 force = -0.01628062 -0.01885800 0.00433827 atom 65 type 2 force = 0.00012587 0.00256275 0.00888491 atom 66 type 1 force = -0.00689138 -0.00119563 0.00185976 atom 67 type 2 force = -0.00127693 0.00020664 -0.00192068 atom 68 type 2 force = -0.00030033 0.00016498 0.00065845 atom 69 type 1 force = 0.00310292 -0.00616031 -0.00198743 atom 70 type 2 force = -0.00190986 -0.00072581 0.00147335 atom 71 type 2 force = 0.00098988 -0.00119600 0.00092584 atom 72 type 1 force = -0.00238665 -0.00483306 -0.00313640 Total force = 0.123611 Total SCF correction = 0.018846 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -200.00 -0.00139804 0.00001350 0.00000224 -205.66 1.99 0.33 0.00001350 -0.00139312 -0.00005531 1.99 -204.93 -8.14 0.00000224 -0.00005531 -0.00128751 0.33 -8.14 -189.40 Writing output data file TiO_exc3.save init_run : 1961.12s CPU 1974.51s WALL ( 1 calls) electrons : 60650.68s CPU 61273.06s WALL ( 1 calls) forces : 787.22s CPU 793.82s WALL ( 1 calls) stress : 3371.18s CPU 3422.30s WALL ( 1 calls) Called by init_run: wfcinit : 1944.85s CPU 1958.05s WALL ( 1 calls) potinit : 1.01s CPU 1.05s WALL ( 1 calls) Called by electrons: c_bands : 56830.73s CPU 57413.21s WALL ( 62 calls) sum_band : 3740.73s CPU 3779.76s WALL ( 62 calls) v_of_rho : 16.86s CPU 16.96s WALL ( 63 calls) mix_rho : 57.85s CPU 58.24s WALL ( 62 calls) Called by c_bands: init_us_2 : 341.87s CPU 345.90s WALL ( 1104 calls) cegterg : 54939.26s CPU 55492.30s WALL ( 496 calls) Called by *egterg: h_psi : 36594.62s CPU 36806.31s WALL ( 3174 calls) g_psi : 163.91s CPU 164.76s WALL ( 2670 calls) cdiaghg : 1703.17s CPU 1712.13s WALL ( 3166 calls) Called by h_psi: add_vuspsi : 8878.07s CPU 8923.33s WALL ( 3174 calls) vhpsi : 2840.78s CPU 2858.34s WALL ( 3174 calls) General routines calbec : 12781.33s CPU 12847.50s WALL ( 27836 calls) fft : 12.58s CPU 12.69s WALL ( 444 calls) fftw : 15151.02s CPU 15249.30s WALL ( 789362 calls) davcio : 0.00s CPU 3.85s WALL ( 16 calls) Parallel routines fft_scatter : 2282.72s CPU 2297.63s WALL ( 789806 calls) Hubbard U routines new_ns : 389.03s CPU 399.82s WALL ( 62 calls) vhpsi : 2840.78s CPU 2858.34s WALL ( 3174 calls) force_hub : 570.27s CPU 574.09s WALL ( 1 calls) stres_hub : 1922.20s CPU 1960.27s WALL ( 1 calls) PWSCF : 18h32m CPU 18h44m WALL This run was terminated on: 10:27:58 15Mar2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=