Program PWSCF v.7.2 starts on 13Jan2025 at 0: 7:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 64 processor cores Number of MPI processes: 64 Threads/MPI process: 1 MPI processes distributed on 1 nodes 494008 MiB available memory on the printing compute node when the environment starts Reading input from q1.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file I.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pb.pbe-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6S 6P 5D renormalized First shells distances (in Bohr): shell: 1 0.000000 shell: 2 5.817498 shell: 3 6.050647 shell: 4 6.084237 shell: 5 6.092392 shell: 6 6.101439 shell: 7 6.306228 i j dist (Bohr) stan-stan stan-bac bac-bac bac-stan 1 1 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 2 2 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 3 3 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 4 4 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 5 5 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 6 6 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 7 7 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 8 8 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 9 9 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 10 10 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 11 11 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 12 12 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 13 13 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 14 14 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 15 15 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 16 16 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 17 17 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 18 18 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 19 19 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 20 20 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 21 21 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 22 22 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 23 23 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 24 24 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 25 25 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 26 26 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 27 27 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 28 28 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 29 29 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 30 30 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 31 31 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 32 32 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 33 33 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 34 34 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 35 35 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 36 36 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 37 37 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 38 38 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 39 39 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 40 40 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 41 41 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 42 42 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 43 43 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 44 44 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 45 45 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 46 46 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 47 47 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 48 48 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 49 49 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 50 50 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 51 51 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 52 52 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 53 53 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 54 54 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 55 55 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 56 56 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 57 57 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 58 58 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 59 59 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 60 60 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 61 61 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 62 62 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 63 63 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 64 64 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 65 65 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 66 66 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 67 67 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 68 68 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 69 69 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 70 70 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 71 71 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 72 72 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 73 73 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 74 74 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 75 75 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 76 76 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 77 77 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 78 78 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 79 79 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 80 80 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 81 81 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 82 82 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 83 83 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 84 84 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 85 85 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 86 86 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 86 87 5.87876040 V = 4.1000 0.0000 0.0000 0.0000 87 86 5.87876040 V = 4.1000 0.0000 0.0000 0.0000 87 87 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 88 88 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 89 89 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 90 90 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 91 91 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 92 92 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 93 93 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 94 94 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 95 95 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 96 96 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 32 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 350 350 92 27974 27974 3806 Max 351 351 93 27981 27981 3811 Sum 11221 11221 2965 895275 895275 121865 Using Slab Decomposition bravais-lattice index = 1 lattice parameter (alat) = 24.2449 a.u. unit-cell volume = 14251.4916 (a.u.)^3 number of atoms/cell = 96 number of atomic types = 5 number of electrons = 431.00 number of Kohn-Sham states= 259 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) Hubbard projectors: ortho-atomic Internal variables: lda_plus_u = T, lda_plus_u_kind = 2 celldm(1)= 24.244884 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for C read from file: /dssg/home/acct-mseyxd/mseyxd-kwy/jbarbaud/FAPbI3/pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /dssg/home/acct-mseyxd/mseyxd-kwy/jbarbaud/FAPbI3/pseudo/N.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 14c48229446f9f2d411169a3abcbc3fa Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1085 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for H read from file: /dssg/home/acct-mseyxd/mseyxd-kwy/jbarbaud/FAPbI3/pseudo/H.pbe-kjpaw_psl.1.0.0.UPF MD5 check sum: d81a744832360e4a8af0b0b5b123bc2a Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.6.3MaX Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for I read from file: /dssg/home/acct-mseyxd/mseyxd-kwy/jbarbaud/FAPbI3/pseudo/I.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: cd3d296c3308a581e1559a0c8a554cb5 Pseudo is Projector augmented-wave + core cor, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1247 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 5 for Pb read from file: /dssg/home/acct-mseyxd/mseyxd-kwy/jbarbaud/FAPbI3/pseudo/Pb.pbe-dn-kjpaw_psl.1.0.0.UPF MD5 check sum: 8dd1fa6bc87c0adeb4efb5a3e91ed847 Pseudo is Projector augmented-wave + core cor, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1281 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01100 C ( 1.00) N 5.00 14.00670 N ( 1.00) H 1.00 1.00797 H ( 1.00) I 7.00 126.90450 I ( 1.00) Pb 14.00 207.20000 Pb( 1.00) Starting magnetic structure atomic species magnetization C 0.000 N 0.000 H 0.000 I 0.020 Pb 0.000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Pb tau( 1) = ( 0.5007883 0.5030060 -0.0042869 ) 2 I tau( 2) = ( 0.2495645 0.0068448 -0.0002412 ) 3 I tau( 3) = ( -0.0032787 0.2464190 0.0055764 ) 4 I tau( 4) = ( -0.0025660 0.4867230 0.2507902 ) 5 C tau( 5) = ( 0.2514802 0.2878992 0.2489492 ) 6 N tau( 6) = ( 0.3413331 0.2391155 0.2495324 ) 7 H tau( 7) = ( 0.2523106 0.3730088 0.2462903 ) 8 H tau( 8) = ( 0.4077874 0.2824083 0.2478429 ) 9 H tau( 9) = ( 0.3485340 0.1599758 0.2531874 ) 10 N tau( 10) = ( 0.1600423 0.2421393 0.2516065 ) 11 H tau( 11) = ( 0.0953721 0.2876746 0.2455663 ) 12 H tau( 12) = ( 0.1501976 0.1632379 0.2531376 ) 13 Pb tau( 13) = ( 1.0006698 0.4901033 0.0011496 ) 14 I tau( 14) = ( 0.7517021 0.0069273 -0.0058487 ) 15 I tau( 15) = ( 0.5033381 0.2429258 -0.0017091 ) 16 I tau( 16) = ( 0.5017619 0.4855365 0.2467630 ) 17 C tau( 17) = ( 0.7512021 0.2866283 0.2525528 ) 18 N tau( 18) = ( 0.8413924 0.2385932 0.2544015 ) 19 H tau( 19) = ( 0.7513450 0.3716432 0.2515648 ) 20 H tau( 20) = ( 0.9075472 0.2824884 0.2546724 ) 21 H tau( 21) = ( 0.8489655 0.1594889 0.2546985 ) 22 N tau( 22) = ( 0.6602723 0.2396805 0.2513854 ) 23 H tau( 23) = ( 0.5950987 0.2848987 0.2500567 ) 24 H tau( 24) = ( 0.6515619 0.1606778 0.2525030 ) 25 Pb tau( 25) = ( 0.5007888 1.0030065 -0.0042869 ) 26 I tau( 26) = ( 0.2495645 0.5068452 -0.0002411 ) 27 I tau( 27) = ( -0.0032788 0.7464194 0.0055765 ) 28 I tau( 28) = ( -0.0025660 0.9867234 0.2507903 ) 29 C tau( 29) = ( 0.2514803 0.7878995 0.2489492 ) 30 N tau( 30) = ( 0.3413331 0.7391159 0.2495324 ) 31 H tau( 31) = ( 0.2523106 0.8730091 0.2462903 ) 32 H tau( 32) = ( 0.4077874 0.7824086 0.2478429 ) 33 H tau( 33) = ( 0.3485340 0.6599762 0.2531874 ) 34 N tau( 34) = ( 0.1600422 0.7421396 0.2516065 ) 35 H tau( 35) = ( 0.0953721 0.7876749 0.2455663 ) 36 H tau( 36) = ( 0.1501976 0.6632383 0.2531376 ) 37 Pb tau( 37) = ( 1.0006700 0.9901038 0.0011497 ) 38 I tau( 38) = ( 0.7517021 0.5069276 -0.0058487 ) 39 I tau( 39) = ( 0.5033381 0.7429261 -0.0017091 ) 40 I tau( 40) = ( 0.5017619 0.9855368 0.2467630 ) 41 C tau( 41) = ( 0.7512021 0.7866285 0.2525527 ) 42 N tau( 42) = ( 0.8413923 0.7385935 0.2544014 ) 43 H tau( 43) = ( 0.7513450 0.8716435 0.2515648 ) 44 H tau( 44) = ( 0.9075472 0.7824887 0.2546724 ) 45 H tau( 45) = ( 0.8489656 0.6594892 0.2546985 ) 46 N tau( 46) = ( 0.6602724 0.7396808 0.2513855 ) 47 H tau( 47) = ( 0.5950987 0.7848990 0.2500567 ) 48 H tau( 48) = ( 0.6515619 0.6606780 0.2525030 ) 49 Pb tau( 49) = ( 0.5007882 0.5030059 0.4957129 ) 50 I tau( 50) = ( 0.2495646 0.0068448 0.4997592 ) 51 I tau( 51) = ( -0.0032786 0.2464189 0.5055767 ) 52 I tau( 52) = ( -0.0025661 0.4867229 0.7507906 ) 53 C tau( 53) = ( 0.2514802 0.2878992 0.7489496 ) 54 N tau( 54) = ( 0.3413330 0.2391155 0.7495327 ) 55 H tau( 55) = ( 0.2523106 0.3730088 0.7462906 ) 56 H tau( 56) = ( 0.4077873 0.2824083 0.7478433 ) 57 H tau( 57) = ( 0.3485339 0.1599758 0.7531878 ) 58 N tau( 58) = ( 0.1600423 0.2421392 0.7516068 ) 59 H tau( 59) = ( 0.0953720 0.2876746 0.7455667 ) 60 H tau( 60) = ( 0.1501976 0.1632380 0.7531380 ) 61 Pb tau( 61) = ( 1.0006697 0.4901031 0.5011493 ) 62 I tau( 62) = ( 0.7517022 0.0069272 0.4941515 ) 63 I tau( 63) = ( 0.5033381 0.2429258 0.4982913 ) 64 I tau( 64) = ( 0.5017619 0.4855365 0.7467634 ) 65 C tau( 65) = ( 0.7512022 0.2866283 0.7525531 ) 66 N tau( 66) = ( 0.8413923 0.2385933 0.7544018 ) 67 H tau( 67) = ( 0.7513450 0.3716432 0.7515651 ) 68 H tau( 68) = ( 0.9075472 0.2824884 0.7546727 ) 69 H tau( 69) = ( 0.8489656 0.1594889 0.7546989 ) 70 N tau( 70) = ( 0.6602723 0.2396804 0.7513857 ) 71 H tau( 71) = ( 0.5950987 0.2848986 0.7500570 ) 72 H tau( 72) = ( 0.6515619 0.1606777 0.7525033 ) 73 Pb tau( 73) = ( 0.5007886 1.0030065 0.4957128 ) 74 I tau( 74) = ( 0.2495646 0.5068451 0.4997591 ) 75 I tau( 75) = ( -0.0032786 0.7464194 0.5055767 ) 76 I tau( 76) = ( -0.0025661 0.9867234 0.7507906 ) 77 C tau( 77) = ( 0.2514802 0.7878995 0.7489496 ) 78 N tau( 78) = ( 0.3413330 0.7391159 0.7495327 ) 79 H tau( 79) = ( 0.2523106 0.8730091 0.7462907 ) 80 H tau( 80) = ( 0.4077873 0.7824086 0.7478433 ) 81 H tau( 81) = ( 0.3485339 0.6599762 0.7531878 ) 82 N tau( 82) = ( 0.1600422 0.7421396 0.7516069 ) 83 H tau( 83) = ( 0.0953720 0.7876749 0.7455667 ) 84 H tau( 84) = ( 0.1501976 0.6632383 0.7531380 ) 85 Pb tau( 85) = ( 1.0006701 0.9901038 0.5011493 ) 86 I tau( 86) = ( 0.7348043 0.5976470 0.5009354 ) 87 I tau( 87) = ( 0.5420572 0.7447051 0.5049700 ) 88 I tau( 88) = ( 0.5017620 0.9855368 0.7467633 ) 89 C tau( 89) = ( 0.7512020 0.7866286 0.7525531 ) 90 N tau( 90) = ( 0.8413924 0.7385936 0.7544018 ) 91 H tau( 91) = ( 0.7513450 0.8716436 0.7515652 ) 92 H tau( 92) = ( 0.9075472 0.7824888 0.7546727 ) 93 H tau( 93) = ( 0.8489655 0.6594893 0.7546989 ) 94 N tau( 94) = ( 0.6602724 0.7396809 0.7513858 ) 95 H tau( 95) = ( 0.5950987 0.7848991 0.7500570 ) 96 H tau( 96) = ( 0.6515619 0.6606781 0.7525034 ) -------------------------------------------- DFT-D3 Dispersion Correction (3-body terms): -------------------------------------------- Reference C6 values for interpolation: atom Coordination number C6 H 0.912 6.05 H 0.000 15.18 C 0.000 98.23 C 0.987 86.49 C 1.998 58.72 C 2.999 51.56 C 3.984 36.41 N 0.000 50.54 N 0.994 44.25 N 2.014 39.35 N 2.990 31.16 I 0.000 703.93 I 0.997 717.00 Pb 0.000 1477.63 Pb 0.938 1266.00 Pb 1.936 1088.91 Pb 2.908 1048.37 Pb 3.910 910.57 Values used: atom Coordination number R0_AB[au] C6 C8 Pb 4.791 4.041 910.57 144158.44 I 1.851 3.532 717.00 65855.98 I 1.902 3.532 717.00 65855.99 I 1.963 3.532 717.00 65856.00 C 3.059 2.750 51.10 1477.91 N 3.096 2.478 31.24 689.11 H 1.013 2.062 6.17 74.58 H 1.037 2.062 6.15 74.36 H 1.024 2.062 6.16 74.47 N 3.095 2.478 31.24 689.12 H 1.040 2.062 6.15 74.33 H 1.023 2.062 6.16 74.48 Pb 4.859 4.041 910.57 144158.30 I 1.884 3.532 717.00 65855.99 I 1.876 3.532 717.00 65855.99 I 1.950 3.532 717.00 65855.99 C 3.058 2.750 51.11 1478.07 N 3.100 2.478 31.23 689.06 H 1.012 2.062 6.17 74.59 H 1.038 2.062 6.15 74.35 H 1.028 2.062 6.16 74.44 N 3.099 2.478 31.24 689.07 H 1.041 2.062 6.15 74.33 H 1.026 2.062 6.16 74.46 Pb 4.791 4.041 910.57 144158.44 I 1.851 3.532 717.00 65855.98 I 1.903 3.532 717.00 65855.99 I 1.986 3.532 717.00 65856.00 C 3.058 2.750 51.10 1478.04 N 3.090 2.478 31.24 689.19 H 1.013 2.062 6.17 74.58 H 1.036 2.062 6.15 74.37 H 1.024 2.062 6.16 74.48 N 3.095 2.478 31.24 689.12 H 1.040 2.062 6.15 74.33 H 1.023 2.062 6.16 74.48 Pb 4.859 4.041 910.57 144158.30 I 1.884 3.532 717.00 65855.99 I 1.876 3.532 717.00 65855.99 I 1.958 3.532 717.00 65856.00 C 3.069 2.750 51.05 1476.55 N 3.107 2.478 31.23 688.98 H 1.014 2.062 6.17 74.57 H 1.039 2.062 6.15 74.34 H 1.029 2.062 6.16 74.43 N 3.116 2.478 31.23 688.88 H 1.041 2.062 6.15 74.32 H 1.028 2.062 6.16 74.44 Pb 4.729 4.041 910.57 144158.64 I 1.842 3.532 717.00 65855.98 I 1.882 3.532 717.00 65855.99 I 1.973 3.532 717.00 65856.00 C 3.059 2.750 51.10 1477.91 N 3.096 2.478 31.24 689.11 H 1.013 2.062 6.17 74.58 H 1.037 2.062 6.15 74.36 H 1.024 2.062 6.16 74.47 N 3.095 2.478 31.24 689.12 H 1.040 2.062 6.15 74.33 H 1.023 2.062 6.16 74.48 Pb 4.357 4.041 910.64 144168.51 I 1.918 3.532 717.00 65855.99 I 1.859 3.532 717.00 65855.98 I 1.963 3.532 717.00 65856.00 C 3.059 2.750 51.10 1477.89 N 3.101 2.478 31.23 689.05 H 1.013 2.062 6.17 74.58 H 1.038 2.062 6.15 74.35 H 1.028 2.062 6.16 74.44 N 3.099 2.478 31.23 689.07 H 1.041 2.062 6.15 74.33 H 1.026 2.062 6.16 74.46 Pb 4.768 4.041 910.57 144158.50 I 1.830 3.532 717.00 65855.98 I 2.057 3.532 717.00 65856.00 I 1.986 3.532 717.00 65856.00 C 3.058 2.750 51.10 1478.01 N 3.092 2.478 31.24 689.16 H 1.013 2.062 6.17 74.58 H 1.036 2.062 6.15 74.36 H 1.024 2.062 6.16 74.47 N 3.095 2.478 31.24 689.12 H 1.040 2.062 6.15 74.33 H 1.023 2.062 6.16 74.48 Pb 4.860 4.041 910.57 144158.30 I 2.326 3.532 717.00 65856.01 I 2.673 3.532 717.00 65856.01 I 1.968 3.532 717.00 65856.00 C 3.069 2.750 51.05 1476.48 N 3.106 2.478 31.23 688.99 H 1.014 2.062 6.17 74.57 H 1.039 2.062 6.15 74.34 H 1.029 2.062 6.16 74.43 N 3.124 2.478 31.22 688.79 H 1.043 2.062 6.15 74.30 H 1.029 2.062 6.16 74.43 Molecular C6 ( Ry / a.u.^6 ) = 1270855.49 number of k points= 8 Gaussian smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000 k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.1250000 k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.1250000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.1250000 k( 7) = ( -0.5000000 0.0000000 0.5000000), wk = 0.1250000 k( 8) = ( -0.5000000 0.5000000 0.0000000), wk = 0.1250000 Dense grid: 895275 G-vectors FFT dimensions: ( 120, 120, 120) Estimated max dynamical RAM per process > 327.63 MB Estimated total dynamical RAM > 20.05 GB Check: negative core charge= -0.000006 Generating pointlists ... new r_m : 0.0351 (alat units) 0.8503 (a.u.) for type 1 new r_m : 0.0327 (alat units) 0.7933 (a.u.) for type 2 new r_m : 0.0327 (alat units) 0.7933 (a.u.) for type 3 new r_m : 0.0913 (alat units) 2.2133 (a.u.) for type 4 new r_m : 0.0990 (alat units) 2.3997 (a.u.) for type 5 Initial potential from superposition of free atoms starting charge 431.9785, renormalised to 431.0000 STARTING HUBBARD OCCUPATIONS: =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 2 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 3 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 4 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 14 ------------------------ Tr[ns( 14)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 14 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 15 ------------------------ Tr[ns( 15)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 15 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 16 ------------------------ Tr[ns( 16)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 16 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 26 ------------------------ Tr[ns( 26)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 26 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 27 ------------------------ Tr[ns( 27)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 27 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 28 ------------------------ Tr[ns( 28)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 28 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 38 ------------------------ Tr[ns( 38)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 38 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 39 ------------------------ Tr[ns( 39)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 39 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 40 ------------------------ Tr[ns( 40)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 40 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 50 ------------------------ Tr[ns( 50)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 50 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 51 ------------------------ Tr[ns( 51)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 51 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 52 ------------------------ Tr[ns( 52)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 52 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 62 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 63 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 64 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 74 ------------------------ Tr[ns( 74)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 74 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 75 ------------------------ Tr[ns( 75)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 75 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 76 ------------------------ Tr[ns( 76)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 76 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 86 ------------------------ Tr[ns( 86)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 86 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 87 ------------------------ Tr[ns( 87)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 87 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 88 ------------------------ Tr[ns( 88)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 88 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 Number of occupied Hubbard levels = 120.0000 Atomic wfc used for Hubbard projectors are orthogonalized Starting wfcs are 304 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 103.6 secs per-process dynamical memory: 181.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 2.78179 2.77676 5.55855 Atomic magnetic moment for atom 2 = 0.00503 SPIN 1 eigenvalues: 0.830 0.974 0.977 eigenvectors (columns): 0.013 0.997 -0.075 1.000 -0.015 -0.027 0.028 0.074 0.997 occupation matrix ns (before diag.): 0.974 -0.002 -0.000 -0.002 0.831 -0.004 -0.000 -0.004 0.977 SPIN 2 eigenvalues: 0.827 0.973 0.977 eigenvectors (columns): 0.013 0.997 -0.073 1.000 -0.015 -0.027 0.028 0.072 0.997 occupation matrix ns (before diag.): 0.973 -0.002 -0.000 -0.002 0.827 -0.004 -0.000 -0.004 0.976 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 2.77499 2.77035 5.54534 Atomic magnetic moment for atom 3 = 0.00463 SPIN 1 eigenvalues: 0.828 0.967 0.979 eigenvectors (columns): 0.005 0.999 0.041 0.004 -0.041 0.999 1.000 -0.005 -0.004 occupation matrix ns (before diag.): 0.967 0.001 -0.001 0.001 0.979 -0.001 -0.001 -0.001 0.828 SPIN 2 eigenvalues: 0.825 0.966 0.979 eigenvectors (columns): 0.005 0.999 0.039 0.005 -0.039 0.999 1.000 -0.005 -0.005 occupation matrix ns (before diag.): 0.966 0.000 -0.001 0.000 0.979 -0.001 -0.001 -0.001 0.826 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.72322 2.71574 5.43896 Atomic magnetic moment for atom 4 = 0.00748 SPIN 1 eigenvalues: 0.830 0.935 0.958 eigenvectors (columns): 1.000 -0.000 -0.003 0.003 0.057 0.998 -0.000 -0.998 0.057 occupation matrix ns (before diag.): 0.830 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.935 SPIN 2 eigenvalues: 0.827 0.934 0.955 eigenvectors (columns): 1.000 0.001 0.003 -0.003 0.066 0.998 0.000 -0.998 0.066 occupation matrix ns (before diag.): 0.827 0.000 -0.000 0.000 0.955 0.001 -0.000 0.001 0.934 ------------------------ ATOM 14 ------------------------ Tr[ns( 14)] (up, down, total) = 2.78244 2.77771 5.56015 Atomic magnetic moment for atom 14 = 0.00474 SPIN 1 eigenvalues: 0.831 0.974 0.978 eigenvectors (columns): 0.013 0.999 -0.045 -1.000 0.012 -0.028 0.027 -0.045 -0.999 occupation matrix ns (before diag.): 0.974 0.002 0.000 0.002 0.831 0.004 0.000 0.004 0.977 SPIN 2 eigenvalues: 0.828 0.974 0.977 eigenvectors (columns): 0.013 0.998 -0.058 -1.000 0.012 -0.028 0.027 -0.059 -0.998 occupation matrix ns (before diag.): 0.973 0.002 0.000 0.002 0.828 0.004 0.000 0.004 0.977 ------------------------ ATOM 15 ------------------------ Tr[ns( 15)] (up, down, total) = 2.77070 2.76549 5.53619 Atomic magnetic moment for atom 15 = 0.00521 SPIN 1 eigenvalues: 0.826 0.966 0.979 eigenvectors (columns): -0.005 -1.000 -0.000 0.005 0.000 -1.000 1.000 -0.005 0.005 occupation matrix ns (before diag.): 0.966 0.000 0.001 0.000 0.979 -0.001 0.001 -0.001 0.826 SPIN 2 eigenvalues: 0.822 0.965 0.978 eigenvectors (columns): -0.005 -1.000 -0.001 0.005 0.001 -1.000 1.000 -0.005 0.005 occupation matrix ns (before diag.): 0.965 0.000 0.001 0.000 0.978 -0.001 0.001 -0.001 0.822 ------------------------ ATOM 16 ------------------------ Tr[ns( 16)] (up, down, total) = 2.72417 2.71797 5.44214 Atomic magnetic moment for atom 16 = 0.00620 SPIN 1 eigenvalues: 0.831 0.934 0.959 eigenvectors (columns): 1.000 0.008 -0.002 -0.002 -0.030 -1.000 -0.008 1.000 -0.030 occupation matrix ns (before diag.): 0.831 0.000 0.001 0.000 0.959 0.001 0.001 0.001 0.934 SPIN 2 eigenvalues: 0.828 0.932 0.958 eigenvectors (columns): 1.000 0.009 -0.003 -0.003 -0.031 -1.000 -0.009 0.999 -0.031 occupation matrix ns (before diag.): 0.828 0.000 0.001 0.000 0.958 0.001 0.001 0.001 0.932 ------------------------ ATOM 26 ------------------------ Tr[ns( 26)] (up, down, total) = 2.78088 2.77621 5.55709 Atomic magnetic moment for atom 26 = 0.00467 SPIN 1 eigenvalues: 0.830 0.974 0.977 eigenvectors (columns): 0.013 0.997 -0.083 1.000 -0.015 -0.027 0.029 0.082 0.996 occupation matrix ns (before diag.): 0.974 -0.002 -0.000 -0.002 0.830 -0.004 -0.000 -0.004 0.977 SPIN 2 eigenvalues: 0.827 0.973 0.976 eigenvectors (columns): 0.013 0.997 -0.078 1.000 -0.015 -0.027 0.028 0.077 0.997 occupation matrix ns (before diag.): 0.973 -0.002 -0.000 -0.002 0.827 -0.004 -0.000 -0.004 0.976 ------------------------ ATOM 27 ------------------------ Tr[ns( 27)] (up, down, total) = 2.77536 2.77046 5.54582 Atomic magnetic moment for atom 27 = 0.00490 SPIN 1 eigenvalues: 0.829 0.967 0.979 eigenvectors (columns): 0.005 0.999 0.039 0.004 -0.039 0.999 1.000 -0.005 -0.004 occupation matrix ns (before diag.): 0.967 0.000 -0.001 0.000 0.979 -0.001 -0.001 -0.001 0.829 SPIN 2 eigenvalues: 0.826 0.966 0.979 eigenvectors (columns): 0.005 0.999 0.039 0.004 -0.039 0.999 1.000 -0.005 -0.004 occupation matrix ns (before diag.): 0.966 0.001 -0.001 0.001 0.979 -0.001 -0.001 -0.001 0.826 ------------------------ ATOM 28 ------------------------ Tr[ns( 28)] (up, down, total) = 2.72593 2.72011 5.44604 Atomic magnetic moment for atom 28 = 0.00581 SPIN 1 eigenvalues: 0.831 0.935 0.960 eigenvectors (columns): 1.000 0.000 0.000 -0.000 0.059 0.998 0.000 -0.998 0.059 occupation matrix ns (before diag.): 0.831 0.000 -0.000 0.000 0.960 0.001 -0.000 0.001 0.935 SPIN 2 eigenvalues: 0.828 0.934 0.959 eigenvectors (columns): 1.000 -0.000 0.000 -0.000 0.057 0.998 -0.000 -0.998 0.057 occupation matrix ns (before diag.): 0.828 0.000 0.000 0.000 0.959 0.001 0.000 0.001 0.934 ------------------------ ATOM 38 ------------------------ Tr[ns( 38)] (up, down, total) = 2.78247 2.77765 5.56012 Atomic magnetic moment for atom 38 = 0.00481 SPIN 1 eigenvalues: 0.831 0.974 0.978 eigenvectors (columns): 0.013 0.999 -0.052 -1.000 0.012 -0.028 0.027 -0.052 -0.998 occupation matrix ns (before diag.): 0.974 0.002 0.000 0.002 0.831 0.004 0.000 0.004 0.977 SPIN 2 eigenvalues: 0.828 0.973 0.977 eigenvectors (columns): 0.013 0.998 -0.062 -1.000 0.011 -0.028 0.027 -0.063 -0.998 occupation matrix ns (before diag.): 0.973 0.002 0.000 0.002 0.828 0.004 0.000 0.004 0.977 ------------------------ ATOM 39 ------------------------ Tr[ns( 39)] (up, down, total) = 2.77144 2.76675 5.53819 Atomic magnetic moment for atom 39 = 0.00468 SPIN 1 eigenvalues: 0.826 0.966 0.979 eigenvectors (columns): -0.005 -1.000 0.001 0.004 -0.001 -1.000 1.000 -0.005 0.004 occupation matrix ns (before diag.): 0.966 -0.000 0.001 -0.000 0.979 -0.001 0.001 -0.001 0.826 SPIN 2 eigenvalues: 0.823 0.965 0.978 eigenvectors (columns): -0.005 -1.000 0.001 0.004 -0.001 -1.000 1.000 -0.005 0.004 occupation matrix ns (before diag.): 0.965 -0.000 0.001 -0.000 0.978 -0.001 0.001 -0.001 0.823 ------------------------ ATOM 40 ------------------------ Tr[ns( 40)] (up, down, total) = 2.72455 2.71672 5.44127 Atomic magnetic moment for atom 40 = 0.00783 SPIN 1 eigenvalues: 0.831 0.934 0.959 eigenvectors (columns): -1.000 0.007 0.003 -0.003 -0.003 -1.000 0.007 1.000 -0.003 occupation matrix ns (before diag.): 0.831 -0.000 0.001 -0.000 0.959 0.000 0.001 0.000 0.934 SPIN 2 eigenvalues: 0.827 0.931 0.958 eigenvectors (columns): -1.000 0.016 0.002 -0.002 0.001 -1.000 0.016 1.000 0.001 occupation matrix ns (before diag.): 0.827 -0.000 0.002 -0.000 0.958 -0.000 0.002 -0.000 0.931 ------------------------ ATOM 50 ------------------------ Tr[ns( 50)] (up, down, total) = 2.77984 2.77263 5.55247 Atomic magnetic moment for atom 50 = 0.00722 SPIN 1 eigenvalues: 0.829 0.974 0.977 eigenvectors (columns): 0.013 0.994 -0.104 0.999 -0.016 -0.028 0.029 0.104 0.994 occupation matrix ns (before diag.): 0.974 -0.002 -0.000 -0.002 0.829 -0.004 -0.000 -0.004 0.976 SPIN 2 eigenvalues: 0.825 0.973 0.975 eigenvectors (columns): 0.013 0.982 -0.186 0.999 -0.019 -0.031 0.034 0.186 0.982 occupation matrix ns (before diag.): 0.973 -0.002 -0.000 -0.002 0.825 -0.005 -0.000 -0.005 0.975 ------------------------ ATOM 51 ------------------------ Tr[ns( 51)] (up, down, total) = 2.77125 2.76362 5.53486 Atomic magnetic moment for atom 51 = 0.00763 SPIN 1 eigenvalues: 0.827 0.967 0.977 eigenvectors (columns): 0.005 0.999 0.048 0.003 -0.048 0.999 1.000 -0.005 -0.003 occupation matrix ns (before diag.): 0.967 0.000 -0.001 0.000 0.977 -0.000 -0.001 -0.000 0.827 SPIN 2 eigenvalues: 0.823 0.966 0.975 eigenvectors (columns): 0.005 -0.999 -0.048 0.010 0.048 -0.999 1.000 0.005 0.010 occupation matrix ns (before diag.): 0.966 0.000 -0.001 0.000 0.975 -0.002 -0.001 -0.002 0.823 ------------------------ ATOM 52 ------------------------ Tr[ns( 52)] (up, down, total) = 2.72376 2.71648 5.44024 Atomic magnetic moment for atom 52 = 0.00727 SPIN 1 eigenvalues: 0.830 0.935 0.958 eigenvectors (columns): 1.000 -0.001 -0.001 0.001 0.055 0.998 -0.001 -0.998 0.055 occupation matrix ns (before diag.): 0.830 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.935 SPIN 2 eigenvalues: 0.827 0.934 0.956 eigenvectors (columns): 1.000 -0.001 -0.007 0.007 0.061 0.998 -0.001 -0.998 0.061 occupation matrix ns (before diag.): 0.827 -0.001 0.000 -0.001 0.956 0.001 0.000 0.001 0.934 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 2.78054 2.77091 5.55145 Atomic magnetic moment for atom 62 = 0.00962 SPIN 1 eigenvalues: 0.829 0.974 0.978 eigenvectors (columns): 0.012 0.999 -0.049 -1.000 0.011 -0.028 0.027 -0.049 -0.998 occupation matrix ns (before diag.): 0.974 0.002 0.000 0.002 0.829 0.004 0.000 0.004 0.978 SPIN 2 eigenvalues: 0.821 0.973 0.977 eigenvectors (columns): -0.011 0.999 0.051 1.000 0.010 0.024 -0.023 -0.051 0.998 occupation matrix ns (before diag.): 0.973 0.002 0.000 0.002 0.821 0.004 0.000 0.004 0.977 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 2.76258 2.74385 5.50643 Atomic magnetic moment for atom 63 = 0.01873 SPIN 1 eigenvalues: 0.818 0.966 0.978 eigenvectors (columns): -0.005 -1.000 -0.000 0.009 0.000 -1.000 1.000 -0.005 0.009 occupation matrix ns (before diag.): 0.966 0.000 0.001 0.000 0.978 -0.001 0.001 -0.001 0.818 SPIN 2 eigenvalues: 0.801 0.965 0.977 eigenvectors (columns): -0.007 -1.000 0.001 0.009 -0.001 -1.000 1.000 -0.007 0.009 occupation matrix ns (before diag.): 0.965 -0.000 0.001 -0.000 0.977 -0.002 0.001 -0.002 0.801 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 2.72630 2.72024 5.44655 Atomic magnetic moment for atom 64 = 0.00606 SPIN 1 eigenvalues: 0.832 0.934 0.960 eigenvectors (columns): 1.000 0.008 0.003 0.003 -0.031 -1.000 -0.008 0.999 -0.031 occupation matrix ns (before diag.): 0.832 -0.000 0.001 -0.000 0.960 0.001 0.001 0.001 0.934 SPIN 2 eigenvalues: 0.829 0.933 0.958 eigenvectors (columns): 1.000 -0.007 -0.004 0.004 0.032 0.999 -0.007 -0.999 0.032 occupation matrix ns (before diag.): 0.829 -0.001 0.001 -0.001 0.958 0.001 0.001 0.001 0.933 ------------------------ ATOM 74 ------------------------ Tr[ns( 74)] (up, down, total) = 2.76623 2.75012 5.51634 Atomic magnetic moment for atom 74 = 0.01611 SPIN 1 eigenvalues: 0.816 0.974 0.976 eigenvectors (columns): 0.012 0.991 -0.132 0.999 -0.018 -0.039 0.041 0.131 0.991 occupation matrix ns (before diag.): 0.974 -0.002 -0.000 -0.002 0.816 -0.007 -0.000 -0.007 0.976 SPIN 2 eigenvalues: 0.802 0.973 0.975 eigenvectors (columns): 0.012 0.988 -0.152 0.999 -0.018 -0.042 0.045 0.152 0.987 occupation matrix ns (before diag.): 0.973 -0.002 -0.000 -0.002 0.802 -0.008 -0.000 -0.008 0.975 ------------------------ ATOM 75 ------------------------ Tr[ns( 75)] (up, down, total) = 2.77281 2.76479 5.53759 Atomic magnetic moment for atom 75 = 0.00802 SPIN 1 eigenvalues: 0.829 0.968 0.976 eigenvectors (columns): 0.005 -0.999 -0.052 0.008 0.052 -0.999 1.000 0.004 0.008 occupation matrix ns (before diag.): 0.968 0.000 -0.001 0.000 0.976 -0.001 -0.001 -0.001 0.829 SPIN 2 eigenvalues: 0.825 0.966 0.973 eigenvectors (columns): 0.005 -0.997 -0.077 0.017 0.078 -0.997 1.000 0.003 0.017 occupation matrix ns (before diag.): 0.967 0.001 -0.001 0.001 0.973 -0.003 -0.001 -0.003 0.825 ------------------------ ATOM 76 ------------------------ Tr[ns( 76)] (up, down, total) = 2.72491 2.71941 5.44432 Atomic magnetic moment for atom 76 = 0.00550 SPIN 1 eigenvalues: 0.830 0.935 0.959 eigenvectors (columns): 1.000 -0.000 0.000 -0.000 0.058 0.998 -0.000 -0.998 0.058 occupation matrix ns (before diag.): 0.830 0.000 0.000 0.000 0.959 0.001 0.000 0.001 0.935 SPIN 2 eigenvalues: 0.827 0.934 0.959 eigenvectors (columns): 1.000 0.000 0.000 -0.000 0.058 0.998 0.000 -0.998 0.058 occupation matrix ns (before diag.): 0.827 0.000 -0.000 0.000 0.958 0.001 -0.000 0.001 0.934 ------------------------ ATOM 86 ------------------------ Tr[ns( 86)] (up, down, total) = 2.71343 2.49963 5.21306 Atomic magnetic moment for atom 86 = 0.21381 SPIN 1 eigenvalues: 0.817 0.916 0.980 eigenvectors (columns): 0.005 -0.040 -0.999 0.935 0.355 -0.010 -0.355 0.934 -0.039 occupation matrix ns (before diag.): 0.980 0.000 0.003 0.000 0.830 0.033 0.003 0.033 0.904 SPIN 2 eigenvalues: 0.619 0.901 0.979 eigenvectors (columns): 0.016 -0.036 -0.999 0.807 0.591 -0.009 -0.590 0.806 -0.039 occupation matrix ns (before diag.): 0.979 -0.003 0.006 -0.003 0.718 0.134 0.006 0.134 0.803 ------------------------ ATOM 87 ------------------------ Tr[ns( 87)] (up, down, total) = 2.67832 2.46189 5.14021 Atomic magnetic moment for atom 87 = 0.21643 SPIN 1 eigenvalues: 0.805 0.903 0.970 eigenvectors (columns): -0.011 -0.024 -1.000 -0.362 0.932 -0.018 0.932 0.361 -0.019 occupation matrix ns (before diag.): 0.969 0.001 0.002 0.001 0.891 0.033 0.002 0.033 0.818 SPIN 2 eigenvalues: 0.624 0.870 0.969 eigenvectors (columns): 0.013 -0.016 -1.000 0.755 0.656 -0.001 -0.656 0.755 -0.021 occupation matrix ns (before diag.): 0.968 -0.002 0.004 -0.002 0.729 0.122 0.004 0.122 0.764 ------------------------ ATOM 88 ------------------------ Tr[ns( 88)] (up, down, total) = 2.72527 2.71760 5.44287 Atomic magnetic moment for atom 88 = 0.00767 SPIN 1 eigenvalues: 0.832 0.934 0.959 eigenvectors (columns): 1.000 0.001 0.002 0.002 -0.003 -1.000 -0.001 1.000 -0.003 occupation matrix ns (before diag.): 0.832 -0.000 0.000 -0.000 0.959 0.000 0.000 0.000 0.934 SPIN 2 eigenvalues: 0.828 0.931 0.958 eigenvectors (columns): -1.000 -0.005 0.003 -0.003 0.006 -1.000 -0.005 1.000 0.006 occupation matrix ns (before diag.): 0.828 -0.000 -0.001 -0.000 0.958 -0.000 -0.001 -0.000 0.931 Number of occupied Hubbard levels = 131.4963 total cpu time spent up to now is 128.0 secs total energy = -16705.10534027 Ry estimated scf accuracy < 6.83606878 Ry total magnetization = 0.54 Bohr mag/cell absolute magnetization = 2.17 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 3.1 total cpu time spent up to now is 152.6 secs total energy = -16706.55615018 Ry estimated scf accuracy < 3.58710812 Ry total magnetization = 0.15 Bohr mag/cell absolute magnetization = 0.84 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 174.6 secs total energy = -16707.31122353 Ry estimated scf accuracy < 0.55715318 Ry total magnetization = 0.97 Bohr mag/cell absolute magnetization = 1.29 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 14.2 total cpu time spent up to now is 208.6 secs total energy = -16707.42840324 Ry estimated scf accuracy < 0.10195266 Ry total magnetization = 0.89 Bohr mag/cell absolute magnetization = 1.11 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.37E-05, avg # of iterations = 13.1 total cpu time spent up to now is 242.7 secs total energy = -16707.45457174 Ry estimated scf accuracy < 0.03312784 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.12 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.69E-06, avg # of iterations = 15.1 total cpu time spent up to now is 276.9 secs total energy = -16707.46063288 Ry estimated scf accuracy < 0.00588128 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.09 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.36E-06, avg # of iterations = 11.9 total cpu time spent up to now is 309.5 secs total energy = -16707.46216147 Ry estimated scf accuracy < 0.00137934 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.09 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.20E-07, avg # of iterations = 2.9 total cpu time spent up to now is 332.0 secs total energy = -16707.46245115 Ry estimated scf accuracy < 0.00015892 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.09 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 2.4 total cpu time spent up to now is 354.8 secs total energy = -16707.46248904 Ry estimated scf accuracy < 0.00004808 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.09 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 376.1 secs total energy = -16707.46249899 Ry estimated scf accuracy < 0.00000761 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.09 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 2.1 total cpu time spent up to now is 398.9 secs total energy = -16707.46250176 Ry estimated scf accuracy < 0.00000190 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.09 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.41E-10, avg # of iterations = 2.7 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.099) charge= 11.8083 magn= -0.0000 atom 2 (R=0.091) charge= 4.4200 magn= 0.0000 atom 3 (R=0.091) charge= 4.4293 magn= 0.0000 atom 4 (R=0.091) charge= 4.4390 magn= 0.0017 atom 5 (R=0.035) charge= 0.8502 magn= 0.0000 atom 6 (R=0.033) charge= 1.3599 magn= 0.0000 atom 7 (R=0.033) charge= 0.4228 magn= 0.0000 atom 8 (R=0.033) charge= 0.4291 magn= -0.0000 atom 9 (R=0.033) charge= 0.4251 magn= 0.0000 atom 10 (R=0.033) charge= 1.3585 magn= 0.0000 atom 11 (R=0.033) charge= 0.4288 magn= 0.0000 atom 12 (R=0.033) charge= 0.4225 magn= 0.0000 atom 13 (R=0.099) charge= 11.8080 magn= -0.0000 atom 14 (R=0.091) charge= 4.4208 magn= 0.0000 atom 15 (R=0.091) charge= 4.4297 magn= 0.0001 atom 16 (R=0.091) charge= 4.4377 magn= -0.0000 atom 17 (R=0.035) charge= 0.8507 magn= 0.0000 atom 18 (R=0.033) charge= 1.3541 magn= 0.0000 atom 19 (R=0.033) charge= 0.4238 magn= 0.0000 atom 20 (R=0.033) charge= 0.4278 magn= -0.0000 atom 21 (R=0.033) charge= 0.4255 magn= 0.0000 atom 22 (R=0.033) charge= 1.3588 magn= 0.0000 atom 23 (R=0.033) charge= 0.4271 magn= -0.0000 atom 24 (R=0.033) charge= 0.4246 magn= 0.0000 atom 25 (R=0.099) charge= 11.8082 magn= -0.0001 atom 26 (R=0.091) charge= 4.4197 magn= 0.0002 atom 27 (R=0.091) charge= 4.4298 magn= 0.0001 atom 28 (R=0.091) charge= 4.4399 magn= 0.0000 atom 29 (R=0.035) charge= 0.8501 magn= 0.0000 atom 30 (R=0.033) charge= 1.3602 magn= 0.0001 atom 31 (R=0.033) charge= 0.4218 magn= 0.0000 atom 32 (R=0.033) charge= 0.4291 magn= 0.0000 atom 33 (R=0.033) charge= 0.4256 magn= -0.0000 atom 34 (R=0.033) charge= 1.3584 magn= 0.0001 atom 35 (R=0.033) charge= 0.4281 magn= -0.0000 atom 36 (R=0.033) charge= 0.4229 magn= -0.0000 atom 37 (R=0.099) charge= 11.8080 magn= -0.0000 atom 38 (R=0.091) charge= 4.4207 magn= 0.0002 atom 39 (R=0.091) charge= 4.4295 magn= 0.0001 atom 40 (R=0.091) charge= 4.4383 magn= 0.0008 atom 41 (R=0.035) charge= 0.8508 magn= -0.0001 atom 42 (R=0.033) charge= 1.3540 magn= 0.0000 atom 43 (R=0.033) charge= 0.4220 magn= -0.0000 atom 44 (R=0.033) charge= 0.4272 magn= -0.0000 atom 45 (R=0.033) charge= 0.4267 magn= -0.0000 atom 46 (R=0.033) charge= 1.3594 magn= -0.0000 atom 47 (R=0.033) charge= 0.4273 magn= 0.0000 atom 48 (R=0.033) charge= 0.4257 magn= -0.0000 atom 49 (R=0.099) charge= 11.8023 magn= 0.0004 atom 50 (R=0.091) charge= 4.4193 magn= 0.0026 atom 51 (R=0.091) charge= 4.4265 magn= 0.0034 atom 52 (R=0.091) charge= 4.4388 magn= 0.0016 atom 53 (R=0.035) charge= 0.8502 magn= 0.0000 atom 54 (R=0.033) charge= 1.3599 magn= 0.0000 atom 55 (R=0.033) charge= 0.4228 magn= 0.0000 atom 56 (R=0.033) charge= 0.4291 magn= -0.0000 atom 57 (R=0.033) charge= 0.4251 magn= 0.0000 atom 58 (R=0.033) charge= 1.3585 magn= 0.0000 atom 59 (R=0.033) charge= 0.4289 magn= 0.0000 atom 60 (R=0.033) charge= 0.4225 magn= -0.0000 atom 61 (R=0.099) charge= 11.7908 magn= 0.0109 atom 62 (R=0.091) charge= 4.4212 magn= 0.0018 atom 63 (R=0.091) charge= 4.4238 magn= 0.0074 atom 64 (R=0.091) charge= 4.4383 magn= -0.0000 atom 65 (R=0.035) charge= 0.8507 magn= 0.0000 atom 66 (R=0.033) charge= 1.3541 magn= 0.0000 atom 67 (R=0.033) charge= 0.4236 magn= 0.0000 atom 68 (R=0.033) charge= 0.4279 magn= -0.0000 atom 69 (R=0.033) charge= 0.4256 magn= 0.0000 atom 70 (R=0.033) charge= 1.3589 magn= 0.0000 atom 71 (R=0.033) charge= 0.4272 magn= -0.0000 atom 72 (R=0.033) charge= 0.4247 magn= 0.0000 atom 73 (R=0.099) charge= 11.8121 magn= 0.0074 atom 74 (R=0.091) charge= 4.4098 magn= 0.0097 atom 75 (R=0.091) charge= 4.4317 magn= 0.0028 atom 76 (R=0.091) charge= 4.4398 magn= 0.0000 atom 77 (R=0.035) charge= 0.8501 magn= 0.0000 atom 78 (R=0.033) charge= 1.3602 magn= 0.0002 atom 79 (R=0.033) charge= 0.4219 magn= 0.0000 atom 80 (R=0.033) charge= 0.4291 magn= 0.0000 atom 81 (R=0.033) charge= 0.4254 magn= -0.0000 atom 82 (R=0.033) charge= 1.3584 magn= 0.0001 atom 83 (R=0.033) charge= 0.4282 magn= -0.0000 atom 84 (R=0.033) charge= 0.4229 magn= -0.0000 atom 85 (R=0.099) charge= 11.8071 magn= 0.0006 atom 86 (R=0.091) charge= 4.3642 magn= 0.2738 atom 87 (R=0.091) charge= 4.3765 magn= 0.2831 atom 88 (R=0.091) charge= 4.4388 magn= 0.0011 atom 89 (R=0.035) charge= 0.8509 magn= -0.0001 atom 90 (R=0.033) charge= 1.3541 magn= 0.0001 atom 91 (R=0.033) charge= 0.4221 magn= -0.0000 atom 92 (R=0.033) charge= 0.4274 magn= -0.0000 atom 93 (R=0.033) charge= 0.4265 magn= -0.0000 atom 94 (R=0.033) charge= 1.3595 magn= -0.0000 atom 95 (R=0.033) charge= 0.4273 magn= 0.0000 atom 96 (R=0.033) charge= 0.4255 magn= -0.0000 total cpu time spent up to now is 420.8 secs End of self-consistent calculation =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 2.72104 2.72104 5.44208 Atomic magnetic moment for atom 2 = 0.00000 SPIN 1 eigenvalues: 0.791 0.962 0.968 eigenvectors (columns): -0.012 0.999 0.050 -1.000 -0.013 0.026 -0.027 0.049 -0.998 occupation matrix ns (before diag.): 0.962 -0.002 -0.000 -0.002 0.791 -0.005 -0.000 -0.005 0.968 SPIN 2 eigenvalues: 0.791 0.962 0.968 eigenvectors (columns): -0.012 0.999 0.050 -1.000 -0.013 0.026 -0.027 0.050 -0.998 occupation matrix ns (before diag.): 0.962 -0.002 -0.000 -0.002 0.791 -0.005 -0.000 -0.005 0.968 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 2.71343 2.71342 5.42685 Atomic magnetic moment for atom 3 = 0.00001 SPIN 1 eigenvalues: 0.788 0.956 0.969 eigenvectors (columns): 0.005 -1.000 -0.025 0.005 0.025 -1.000 1.000 0.005 0.005 occupation matrix ns (before diag.): 0.956 0.000 -0.001 0.000 0.969 -0.001 -0.001 -0.001 0.788 SPIN 2 eigenvalues: 0.788 0.956 0.969 eigenvectors (columns): 0.005 -1.000 -0.025 0.005 0.025 -1.000 1.000 0.005 0.006 occupation matrix ns (before diag.): 0.956 0.000 -0.001 0.000 0.969 -0.001 -0.001 -0.001 0.788 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.70636 2.70387 5.41023 Atomic magnetic moment for atom 4 = 0.00249 SPIN 1 eigenvalues: 0.809 0.941 0.956 eigenvectors (columns): 1.000 -0.002 -0.005 0.005 0.065 0.998 -0.001 -0.998 0.065 occupation matrix ns (before diag.): 0.809 -0.001 0.000 -0.001 0.956 0.001 0.000 0.001 0.941 SPIN 2 eigenvalues: 0.809 0.941 0.954 eigenvectors (columns): 1.000 -0.001 -0.002 0.003 0.100 0.995 -0.001 -0.995 0.100 occupation matrix ns (before diag.): 0.809 -0.000 0.000 -0.000 0.954 0.001 0.000 0.001 0.941 ------------------------ ATOM 14 ------------------------ Tr[ns( 14)] (up, down, total) = 2.71997 2.71994 5.43991 Atomic magnetic moment for atom 14 = 0.00003 SPIN 1 eigenvalues: 0.790 0.962 0.968 eigenvectors (columns): -0.012 0.998 -0.062 1.000 0.013 0.024 -0.025 0.061 0.998 occupation matrix ns (before diag.): 0.962 0.002 -0.000 0.002 0.790 0.004 -0.000 0.004 0.968 SPIN 2 eigenvalues: 0.790 0.962 0.968 eigenvectors (columns): -0.012 0.998 -0.063 1.000 0.013 0.024 -0.025 0.063 0.998 occupation matrix ns (before diag.): 0.962 0.002 -0.000 0.002 0.790 0.004 -0.000 0.004 0.968 ------------------------ ATOM 15 ------------------------ Tr[ns( 15)] (up, down, total) = 2.71061 2.71049 5.42110 Atomic magnetic moment for atom 15 = 0.00012 SPIN 1 eigenvalues: 0.786 0.955 0.969 eigenvectors (columns): -0.005 -1.000 -0.005 0.005 0.005 -1.000 1.000 -0.005 0.005 occupation matrix ns (before diag.): 0.955 0.000 0.001 0.000 0.969 -0.001 0.001 -0.001 0.786 SPIN 2 eigenvalues: 0.786 0.955 0.969 eigenvectors (columns): -0.005 -1.000 -0.005 0.005 0.005 -1.000 1.000 -0.005 0.005 occupation matrix ns (before diag.): 0.955 0.000 0.001 0.000 0.969 -0.001 0.001 -0.001 0.786 ------------------------ ATOM 16 ------------------------ Tr[ns( 16)] (up, down, total) = 2.70498 2.70490 5.40988 Atomic magnetic moment for atom 16 = 0.00009 SPIN 1 eigenvalues: 0.809 0.939 0.958 eigenvectors (columns): 1.000 0.016 -0.004 -0.003 -0.046 -0.999 -0.017 0.999 -0.046 occupation matrix ns (before diag.): 0.809 0.000 0.002 0.000 0.958 0.001 0.002 0.001 0.939 SPIN 2 eigenvalues: 0.809 0.938 0.958 eigenvectors (columns): 1.000 0.016 -0.005 -0.004 -0.050 -0.999 -0.016 0.999 -0.050 occupation matrix ns (before diag.): 0.809 0.001 0.002 0.001 0.958 0.001 0.002 0.001 0.938 ------------------------ ATOM 26 ------------------------ Tr[ns( 26)] (up, down, total) = 2.72045 2.72014 5.44058 Atomic magnetic moment for atom 26 = 0.00031 SPIN 1 eigenvalues: 0.791 0.961 0.969 eigenvectors (columns): -0.012 0.999 0.039 -1.000 -0.013 0.026 -0.027 0.039 -0.999 occupation matrix ns (before diag.): 0.961 -0.002 -0.000 -0.002 0.791 -0.005 -0.000 -0.005 0.969 SPIN 2 eigenvalues: 0.791 0.961 0.969 eigenvectors (columns): -0.012 0.999 0.038 -1.000 -0.013 0.027 -0.027 0.038 -0.999 occupation matrix ns (before diag.): 0.961 -0.002 -0.000 -0.002 0.791 -0.005 -0.000 -0.005 0.969 ------------------------ ATOM 27 ------------------------ Tr[ns( 27)] (up, down, total) = 2.71480 2.71467 5.42948 Atomic magnetic moment for atom 27 = 0.00013 SPIN 1 eigenvalues: 0.789 0.956 0.969 eigenvectors (columns): 0.005 1.000 0.025 0.005 -0.025 1.000 1.000 -0.005 -0.005 occupation matrix ns (before diag.): 0.956 0.000 -0.001 0.000 0.969 -0.001 -0.001 -0.001 0.789 SPIN 2 eigenvalues: 0.789 0.956 0.969 eigenvectors (columns): 0.005 1.000 0.025 0.005 -0.025 1.000 1.000 -0.005 -0.005 occupation matrix ns (before diag.): 0.956 0.000 -0.001 0.000 0.969 -0.001 -0.001 -0.001 0.789 ------------------------ ATOM 28 ------------------------ Tr[ns( 28)] (up, down, total) = 2.70682 2.70678 5.41361 Atomic magnetic moment for atom 28 = 0.00004 SPIN 1 eigenvalues: 0.810 0.939 0.958 eigenvectors (columns): 1.000 0.000 0.001 -0.001 0.062 0.998 0.000 -0.998 0.062 occupation matrix ns (before diag.): 0.810 0.000 -0.000 0.000 0.958 0.001 -0.000 0.001 0.939 SPIN 2 eigenvalues: 0.810 0.939 0.958 eigenvectors (columns): 1.000 0.000 0.001 -0.001 0.062 0.998 0.000 -0.998 0.062 occupation matrix ns (before diag.): 0.810 0.000 -0.000 0.000 0.958 0.001 -0.000 0.001 0.939 ------------------------ ATOM 38 ------------------------ Tr[ns( 38)] (up, down, total) = 2.71980 2.71956 5.43936 Atomic magnetic moment for atom 38 = 0.00024 SPIN 1 eigenvalues: 0.790 0.961 0.969 eigenvectors (columns): -0.011 0.999 -0.049 1.000 0.013 0.024 -0.025 0.049 0.998 occupation matrix ns (before diag.): 0.961 0.002 -0.000 0.002 0.790 0.004 -0.000 0.004 0.968 SPIN 2 eigenvalues: 0.790 0.961 0.969 eigenvectors (columns): -0.011 0.999 -0.047 1.000 0.013 0.025 -0.025 0.047 0.999 occupation matrix ns (before diag.): 0.961 0.002 -0.000 0.002 0.790 0.004 -0.000 0.004 0.968 ------------------------ ATOM 39 ------------------------ Tr[ns( 39)] (up, down, total) = 2.71018 2.71010 5.42027 Atomic magnetic moment for atom 39 = 0.00008 SPIN 1 eigenvalues: 0.786 0.955 0.969 eigenvectors (columns): -0.005 -1.000 -0.007 0.005 0.007 -1.000 1.000 -0.005 0.005 occupation matrix ns (before diag.): 0.955 0.000 0.001 0.000 0.969 -0.001 0.001 -0.001 0.786 SPIN 2 eigenvalues: 0.786 0.955 0.969 eigenvectors (columns): -0.005 -1.000 -0.006 0.005 0.006 -1.000 1.000 -0.005 0.005 occupation matrix ns (before diag.): 0.955 0.000 0.001 0.000 0.969 -0.001 0.001 -0.001 0.786 ------------------------ ATOM 40 ------------------------ Tr[ns( 40)] (up, down, total) = 2.70669 2.70548 5.41217 Atomic magnetic moment for atom 40 = 0.00121 SPIN 1 eigenvalues: 0.811 0.937 0.959 eigenvectors (columns): -1.000 0.005 0.002 -0.002 -0.003 -1.000 0.005 1.000 -0.003 occupation matrix ns (before diag.): 0.811 -0.000 0.001 -0.000 0.959 0.000 0.001 0.000 0.937 SPIN 2 eigenvalues: 0.811 0.936 0.959 eigenvectors (columns): -1.000 0.007 0.002 -0.002 0.005 -1.000 0.007 1.000 0.005 occupation matrix ns (before diag.): 0.811 -0.000 0.001 -0.000 0.959 -0.000 0.001 -0.000 0.936 ------------------------ ATOM 50 ------------------------ Tr[ns( 50)] (up, down, total) = 2.72098 2.71738 5.43836 Atomic magnetic moment for atom 50 = 0.00360 SPIN 1 eigenvalues: 0.790 0.965 0.966 eigenvectors (columns): 0.012 0.986 -0.167 1.000 -0.016 -0.019 0.022 0.167 0.986 occupation matrix ns (before diag.): 0.965 -0.002 -0.000 -0.002 0.790 -0.004 -0.000 -0.004 0.966 SPIN 2 eigenvalues: 0.790 0.963 0.965 eigenvectors (columns): -0.012 0.132 0.991 -1.000 -0.022 -0.010 -0.021 0.991 -0.132 occupation matrix ns (before diag.): 0.965 -0.002 -0.000 -0.002 0.790 -0.004 -0.000 -0.004 0.962 ------------------------ ATOM 51 ------------------------ Tr[ns( 51)] (up, down, total) = 2.70951 2.70397 5.41348 Atomic magnetic moment for atom 51 = 0.00555 SPIN 1 eigenvalues: 0.787 0.960 0.963 eigenvectors (columns): 0.006 -0.990 -0.141 -0.001 0.141 -0.990 1.000 0.006 0.000 occupation matrix ns (before diag.): 0.960 0.000 -0.001 0.000 0.963 0.000 -0.001 0.000 0.787 SPIN 2 eigenvalues: 0.786 0.958 0.960 eigenvectors (columns): 0.006 -0.186 -0.982 0.013 0.982 -0.186 1.000 -0.011 0.009 occupation matrix ns (before diag.): 0.960 0.000 -0.001 0.000 0.958 -0.002 -0.001 -0.002 0.786 ------------------------ ATOM 52 ------------------------ Tr[ns( 52)] (up, down, total) = 2.70560 2.70312 5.40871 Atomic magnetic moment for atom 52 = 0.00248 SPIN 1 eigenvalues: 0.808 0.941 0.956 eigenvectors (columns): 1.000 0.003 0.003 -0.003 0.065 0.998 0.002 -0.998 0.065 occupation matrix ns (before diag.): 0.808 0.000 -0.000 0.000 0.956 0.001 -0.000 0.001 0.941 SPIN 2 eigenvalues: 0.808 0.941 0.954 eigenvectors (columns): 1.000 0.002 -0.001 0.001 0.096 0.995 0.002 -0.995 0.096 occupation matrix ns (before diag.): 0.808 -0.000 -0.000 -0.000 0.954 0.001 -0.000 0.001 0.941 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 2.72090 2.71847 5.43937 Atomic magnetic moment for atom 62 = 0.00243 SPIN 1 eigenvalues: 0.790 0.965 0.967 eigenvectors (columns): 0.011 0.984 0.177 -1.000 0.015 -0.020 0.023 0.176 -0.984 occupation matrix ns (before diag.): 0.965 0.002 -0.000 0.002 0.790 0.004 -0.000 0.004 0.966 SPIN 2 eigenvalues: 0.787 0.965 0.967 eigenvectors (columns): 0.011 0.991 0.133 -1.000 0.014 -0.022 0.023 0.133 -0.991 occupation matrix ns (before diag.): 0.965 0.002 -0.000 0.002 0.787 0.004 -0.000 0.004 0.967 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 2.70456 2.69280 5.39737 Atomic magnetic moment for atom 63 = 0.01176 SPIN 1 eigenvalues: 0.776 0.960 0.969 eigenvectors (columns): -0.004 -1.000 0.003 0.012 -0.003 -1.000 1.000 -0.004 0.012 occupation matrix ns (before diag.): 0.960 -0.000 0.001 -0.000 0.969 -0.002 0.001 -0.002 0.776 SPIN 2 eigenvalues: 0.764 0.960 0.968 eigenvectors (columns): -0.006 -1.000 0.007 0.010 -0.007 -1.000 1.000 -0.006 0.010 occupation matrix ns (before diag.): 0.960 -0.000 0.001 -0.000 0.968 -0.002 0.001 -0.002 0.764 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 2.70602 2.70595 5.41197 Atomic magnetic moment for atom 64 = 0.00008 SPIN 1 eigenvalues: 0.809 0.939 0.958 eigenvectors (columns): 1.000 0.002 -0.004 0.004 0.046 0.999 0.002 -0.999 0.046 occupation matrix ns (before diag.): 0.809 -0.001 -0.000 -0.001 0.958 0.001 -0.000 0.001 0.939 SPIN 2 eigenvalues: 0.809 0.939 0.958 eigenvectors (columns): 1.000 0.001 -0.005 0.004 0.050 0.999 0.001 -0.999 0.050 occupation matrix ns (before diag.): 0.809 -0.001 -0.000 -0.001 0.958 0.001 -0.000 0.001 0.939 ------------------------ ATOM 74 ------------------------ Tr[ns( 74)] (up, down, total) = 2.70691 2.69138 5.39829 Atomic magnetic moment for atom 74 = 0.01554 SPIN 1 eigenvalues: 0.772 0.966 0.969 eigenvectors (columns): 0.012 0.987 -0.160 0.999 -0.018 -0.039 0.041 0.159 0.986 occupation matrix ns (before diag.): 0.967 -0.002 -0.000 -0.002 0.772 -0.008 -0.000 -0.008 0.969 SPIN 2 eigenvalues: 0.757 0.966 0.968 eigenvectors (columns): 0.011 0.976 -0.217 0.999 -0.021 -0.044 0.048 0.217 0.975 occupation matrix ns (before diag.): 0.966 -0.002 -0.000 -0.002 0.757 -0.010 -0.000 -0.010 0.968 ------------------------ ATOM 75 ------------------------ Tr[ns( 75)] (up, down, total) = 2.71302 2.70799 5.42102 Atomic magnetic moment for atom 75 = 0.00503 SPIN 1 eigenvalues: 0.789 0.960 0.965 eigenvectors (columns): 0.004 -0.998 -0.065 0.007 0.065 -0.998 1.000 0.004 0.007 occupation matrix ns (before diag.): 0.960 0.000 -0.001 0.000 0.965 -0.001 -0.001 -0.001 0.789 SPIN 2 eigenvalues: 0.788 0.960 0.961 eigenvectors (columns): 0.004 -0.872 -0.489 0.017 0.489 -0.872 1.000 -0.005 0.017 occupation matrix ns (before diag.): 0.960 0.000 -0.001 0.000 0.960 -0.003 -0.001 -0.003 0.788 ------------------------ ATOM 76 ------------------------ Tr[ns( 76)] (up, down, total) = 2.70667 2.70661 5.41328 Atomic magnetic moment for atom 76 = 0.00005 SPIN 1 eigenvalues: 0.810 0.939 0.958 eigenvectors (columns): 1.000 0.001 -0.000 0.000 0.064 0.998 0.001 -0.998 0.064 occupation matrix ns (before diag.): 0.810 -0.000 -0.000 -0.000 0.958 0.001 -0.000 0.001 0.939 SPIN 2 eigenvalues: 0.810 0.939 0.958 eigenvectors (columns): 1.000 0.001 -0.000 0.000 0.064 0.998 0.001 -0.998 0.064 occupation matrix ns (before diag.): 0.810 -0.000 -0.000 -0.000 0.958 0.001 -0.000 0.001 0.939 ------------------------ ATOM 86 ------------------------ Tr[ns( 86)] (up, down, total) = 2.79271 2.35642 5.14913 Atomic magnetic moment for atom 86 = 0.43628 SPIN 1 eigenvalues: 0.868 0.945 0.980 eigenvectors (columns): -0.018 -0.032 -0.999 0.974 -0.228 -0.010 0.227 0.973 -0.035 occupation matrix ns (before diag.): 0.980 0.002 0.002 0.002 0.872 -0.017 0.002 -0.017 0.941 SPIN 2 eigenvalues: 0.500 0.878 0.979 eigenvectors (columns): 0.018 -0.032 -0.999 0.719 0.695 -0.010 -0.694 0.719 -0.036 occupation matrix ns (before diag.): 0.979 -0.004 0.008 -0.004 0.682 0.189 0.008 0.189 0.696 ------------------------ ATOM 87 ------------------------ Tr[ns( 87)] (up, down, total) = 2.77563 2.32900 5.10463 Atomic magnetic moment for atom 87 = 0.44663 SPIN 1 eigenvalues: 0.839 0.962 0.975 eigenvectors (columns): -0.014 -0.165 -0.986 0.077 0.983 -0.165 0.997 -0.078 -0.001 occupation matrix ns (before diag.): 0.975 0.002 0.002 0.002 0.961 -0.009 0.002 -0.009 0.840 SPIN 2 eigenvalues: 0.509 0.847 0.973 eigenvectors (columns): 0.016 -0.017 -1.000 0.873 0.488 0.006 -0.488 0.873 -0.023 occupation matrix ns (before diag.): 0.973 -0.006 0.006 -0.006 0.590 0.144 0.006 0.144 0.767 ------------------------ ATOM 88 ------------------------ Tr[ns( 88)] (up, down, total) = 2.70760 2.70592 5.41352 Atomic magnetic moment for atom 88 = 0.00169 SPIN 1 eigenvalues: 0.811 0.938 0.959 eigenvectors (columns): -1.000 0.003 0.002 -0.002 -0.003 -1.000 0.003 1.000 -0.003 occupation matrix ns (before diag.): 0.811 -0.000 0.000 -0.000 0.959 0.000 0.000 0.000 0.938 SPIN 2 eigenvalues: 0.811 0.936 0.959 eigenvectors (columns): -1.000 0.004 -0.001 -0.001 0.010 1.000 0.004 1.000 -0.010 occupation matrix ns (before diag.): 0.811 -0.000 0.000 -0.000 0.959 -0.000 0.000 -0.000 0.936 Number of occupied Hubbard levels = 129.5147 ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 (111875 PWs) bands (ev): -18.2402 -18.2268 -18.2149 -18.1962 -18.1804 -18.1633 -18.1439 -18.1382 -16.0537 -16.0390 -16.0106 -15.9937 -15.9786 -15.9675 -15.9476 -15.9368 -14.7549 -14.7365 -14.7242 -14.7203 -14.7022 -14.6406 -14.6076 -14.5918 -14.5799 -14.5603 -14.4789 -14.4346 -14.4312 -14.4060 -14.4020 -14.2801 -14.2557 -14.2542 -14.2362 -14.2288 -14.2140 -14.1982 -14.1980 -14.1976 -14.1882 -14.1766 -14.1469 -14.1406 -14.1386 -14.1322 -14.1245 -14.1191 -14.1187 -14.1078 -14.0922 -14.0778 -14.0569 -14.0563 -14.0524 -14.0169 -10.9108 -10.0720 -10.0405 -10.0090 -9.9699 -9.9450 -9.9119 -9.8905 -9.8656 -9.8491 -9.8029 -9.7435 -9.7385 -9.6747 -9.6681 -9.6103 -9.6019 -9.4958 -9.3321 -9.2406 -9.1273 -9.0681 -8.9986 -8.9666 -8.9024 -8.8779 -8.8412 -8.8028 -8.7852 -8.7663 -8.7252 -8.5742 -8.1106 -8.0888 -8.0677 -8.0394 -8.0278 -8.0013 -7.9743 -7.9617 -7.4561 -7.4399 -7.4254 -7.3901 -7.3859 -7.3564 -7.3500 -7.3422 -6.0928 -5.8369 -5.8177 -5.7756 -5.7548 -5.6629 -5.5779 -5.5589 -5.5514 -5.5182 -5.5016 -5.4612 -5.1212 -4.9832 -4.9510 -4.5015 -4.1962 -4.1604 -4.1548 -4.1393 -4.1248 -4.0943 -4.0735 -4.0657 -3.6025 -3.5733 -3.5571 -3.5464 -3.5410 -3.5098 -3.4744 -3.4715 -2.1287 -1.2797 -1.1630 -1.0938 -1.0351 -0.9394 -0.8576 -0.7649 -0.6837 -0.6549 -0.6419 -0.6339 -0.5013 -0.4501 -0.4076 -0.3810 -0.3530 -0.3436 -0.2912 -0.2624 -0.2179 -0.1853 0.0621 0.1164 0.1852 0.2555 0.2687 0.2952 0.3127 0.3487 0.4504 0.4653 0.4864 0.4883 0.5362 0.5703 0.6529 0.7087 0.7675 0.7751 0.8119 0.8606 0.9181 0.9368 0.9488 1.0023 1.0078 1.0268 1.0427 1.1238 1.1623 1.2065 1.2562 1.2692 1.2980 1.3329 1.3448 1.3500 1.3659 1.3851 1.4247 1.4270 1.4549 1.4977 1.5282 1.5412 1.5719 1.5770 1.5902 1.6143 1.6431 1.7395 1.7423 1.7850 1.8114 1.9172 1.9560 2.0527 2.1841 2.4099 3.7378 3.8444 3.9255 4.1000 4.1478 4.1733 4.3173 4.3613 4.3923 4.4907 4.6922 4.7407 5.1861 5.2572 5.2686 5.3174 5.3221 5.3826 5.4028 5.4472 5.8168 5.9195 6.3050 6.5427 6.6687 6.6744 6.8242 6.9436 7.0010 7.0057 7.0225 7.0809 7.1561 7.2245 7.2550 7.2613 7.3344 7.4689 7.4724 7.4873 7.5255 7.5450 7.5626 k = 0.0000 0.0000-0.5000 (111940 PWs) bands (ev): -18.2402 -18.2268 -18.2149 -18.1962 -18.1804 -18.1633 -18.1439 -18.1382 -16.0537 -16.0390 -16.0106 -15.9937 -15.9786 -15.9675 -15.9476 -15.9368 -14.7549 -14.7365 -14.7242 -14.7203 -14.7022 -14.6406 -14.6076 -14.5918 -14.5799 -14.5603 -14.4788 -14.4346 -14.4312 -14.4060 -14.4020 -14.2799 -14.2558 -14.2542 -14.2363 -14.2288 -14.2140 -14.1982 -14.1982 -14.1976 -14.1882 -14.1767 -14.1470 -14.1406 -14.1386 -14.1323 -14.1245 -14.1191 -14.1188 -14.1080 -14.0922 -14.0778 -14.0569 -14.0563 -14.0524 -14.0170 -10.9107 -10.0679 -10.0436 -10.0014 -9.9782 -9.9433 -9.9125 -9.8900 -9.8656 -9.8492 -9.7832 -9.7606 -9.7200 -9.7029 -9.6488 -9.6385 -9.5793 -9.5512 -9.3000 -9.2296 -9.0974 -9.0618 -9.0212 -8.9665 -8.8953 -8.8788 -8.8504 -8.8031 -8.7853 -8.7713 -8.7253 -8.5743 -8.1092 -8.0904 -8.0660 -8.0414 -8.0273 -8.0018 -7.9743 -7.9619 -7.4561 -7.4399 -7.4255 -7.3901 -7.3859 -7.3564 -7.3503 -7.3422 -5.9944 -5.8390 -5.8206 -5.7739 -5.7535 -5.6195 -5.5780 -5.5718 -5.5537 -5.5182 -5.5016 -5.4388 -5.1354 -5.1186 -4.9792 -4.6569 -4.1954 -4.1600 -4.1548 -4.1400 -4.1257 -4.0947 -4.0737 -4.0659 -3.5915 -3.5713 -3.5620 -3.5505 -3.5403 -3.5066 -3.4783 -3.4738 -2.1313 -1.1073 -0.8804 -0.8447 -0.7518 -0.6704 -0.6643 -0.6458 -0.5667 -0.5463 -0.5253 -0.4759 -0.4423 -0.4263 -0.3660 -0.3457 -0.3163 -0.2852 -0.2847 -0.2548 -0.2412 -0.1864 -0.1483 -0.0360 -0.0116 0.0017 0.1176 0.1292 0.2067 0.2160 0.2340 0.3592 0.3895 0.4394 0.4635 0.4750 0.5234 0.6341 0.6465 0.6636 0.6672 0.6791 0.7381 0.7903 0.8196 0.9188 0.9838 1.0347 1.1135 1.1631 1.1838 1.2876 1.3051 1.3167 1.3301 1.3492 1.3552 1.3820 1.3942 1.4046 1.4106 1.4295 1.4398 1.4457 1.5088 1.5173 1.5307 1.5564 1.5808 1.5868 1.6100 1.6493 1.7381 1.7924 1.7982 1.8590 1.9207 1.9267 2.1848 2.2791 3.9214 4.0134 4.2237 4.2641 4.2899 4.4116 4.6408 4.6649 5.2452 5.2642 5.2718 5.2969 5.3053 5.3119 5.3538 5.3645 5.3737 5.5238 5.5724 5.6214 5.7785 5.8120 5.9069 5.9426 6.0587 6.2019 6.2319 6.6301 6.6586 6.6904 6.9140 6.9414 7.0020 7.1077 7.2074 7.2823 7.3004 7.3303 7.3524 7.3573 7.3692 7.4088 7.5553 k = 0.0000-0.5000-0.5000 (111844 PWs) bands (ev): -18.2402 -18.2268 -18.2149 -18.1962 -18.1804 -18.1633 -18.1439 -18.1382 -16.0537 -16.0390 -16.0106 -15.9938 -15.9786 -15.9675 -15.9476 -15.9368 -14.7548 -14.7364 -14.7241 -14.7203 -14.7022 -14.6406 -14.6075 -14.5918 -14.5799 -14.5603 -14.4789 -14.4346 -14.4311 -14.4059 -14.4020 -14.2800 -14.2557 -14.2542 -14.2362 -14.2287 -14.2140 -14.1982 -14.1981 -14.1976 -14.1877 -14.1771 -14.1469 -14.1406 -14.1385 -14.1320 -14.1245 -14.1191 -14.1188 -14.1081 -14.0922 -14.0778 -14.0570 -14.0563 -14.0524 -14.0169 -10.9106 -10.0623 -10.0375 -10.0130 -9.9902 -9.9388 -9.9120 -9.8904 -9.8655 -9.8493 -9.7815 -9.7591 -9.7174 -9.6965 -9.6494 -9.6374 -9.5782 -9.5513 -9.3031 -9.2371 -9.1073 -9.0435 -8.9962 -8.9667 -8.9536 -8.8823 -8.8451 -8.8285 -8.8021 -8.7267 -8.6608 -8.6181 -8.1017 -8.0839 -8.0717 -8.0459 -8.0271 -8.0018 -7.9747 -7.9622 -7.4548 -7.4389 -7.4247 -7.3886 -7.3872 -7.3583 -7.3508 -7.3425 -5.8873 -5.8346 -5.8172 -5.7739 -5.7433 -5.6141 -5.5773 -5.5537 -5.5184 -5.5018 -5.4732 -5.4230 -5.3480 -5.1094 -4.9570 -4.8789 -4.1826 -4.1541 -4.1430 -4.1380 -4.1307 -4.1029 -4.0833 -4.0772 -3.5915 -3.5714 -3.5619 -3.5507 -3.5403 -3.5066 -3.4784 -3.4739 -2.0423 -0.8984 -0.8544 -0.7368 -0.6432 -0.6154 -0.5613 -0.5502 -0.5345 -0.4956 -0.4753 -0.3625 -0.3557 -0.3354 -0.3129 -0.2944 -0.2626 -0.2542 -0.2457 -0.2038 -0.1343 -0.1248 -0.0698 -0.0569 -0.0026 0.0256 0.0415 0.0829 0.1015 0.1372 0.2079 0.3473 0.3578 0.4053 0.4137 0.4352 0.5030 0.5410 0.5893 0.6478 0.6618 0.6645 0.7095 0.7477 0.7583 0.7793 0.7888 0.8103 0.8458 1.0361 1.0397 1.0586 1.1402 1.1946 1.3263 1.3500 1.3575 1.3677 1.3770 1.3823 1.4081 1.4345 1.4381 1.4609 1.5195 1.5305 1.5417 1.5686 1.5845 1.6280 1.6777 1.6863 1.6899 1.6930 1.7423 1.8298 1.9162 1.9278 1.9575 1.9945 4.0768 4.2555 4.4347 4.5172 5.0756 5.2389 5.2561 5.2615 5.2874 5.3036 5.3105 5.3571 5.3614 5.3697 5.4906 5.5256 5.6081 5.6217 5.7181 5.7401 5.8686 5.8891 5.9238 5.9662 5.9844 6.0093 6.0452 6.1627 6.2171 6.3480 6.4250 6.4842 6.5456 7.1881 7.2085 7.2504 7.2899 7.3024 7.3200 7.3335 7.3598 7.3762 7.4056 k =-0.5000-0.5000-0.5000 (112048 PWs) bands (ev): -18.2392 -18.2262 -18.2159 -18.1958 -18.1810 -18.1623 -18.1444 -18.1393 -16.0480 -16.0351 -16.0163 -15.9885 -15.9824 -15.9566 -15.9529 -15.9477 -14.7549 -14.7365 -14.7242 -14.7203 -14.7022 -14.6407 -14.6076 -14.5918 -14.5799 -14.5603 -14.4790 -14.4346 -14.4311 -14.4060 -14.4020 -14.2800 -14.2558 -14.2544 -14.2363 -14.2288 -14.2140 -14.1982 -14.1979 -14.1976 -14.1879 -14.1772 -14.1470 -14.1406 -14.1386 -14.1322 -14.1245 -14.1190 -14.1186 -14.1085 -14.0922 -14.0778 -14.0573 -14.0563 -14.0524 -14.0169 -10.9099 -10.0161 -10.0070 -9.9864 -9.9723 -9.9549 -9.9409 -9.9259 -9.9126 -9.9038 -9.7689 -9.7452 -9.7076 -9.6909 -9.6429 -9.6312 -9.5745 -9.5477 -9.3028 -9.2339 -9.1155 -9.0482 -8.9737 -8.9402 -8.9378 -8.9157 -8.8979 -8.8704 -8.7279 -8.6867 -8.6737 -8.6433 -8.0776 -8.0659 -8.0614 -8.0571 -8.0296 -8.0238 -7.9989 -7.9937 -7.4513 -7.4360 -7.4242 -7.3875 -7.3839 -7.3526 -7.3501 -7.3442 -5.8119 -5.7172 -5.7061 -5.6929 -5.6658 -5.6629 -5.6387 -5.6293 -5.6238 -5.5394 -5.4757 -5.2849 -5.2340 -5.1854 -5.1619 -5.1036 -4.1801 -4.1445 -4.1400 -4.1384 -4.1327 -4.1062 -4.0837 -4.0784 -3.5902 -3.5724 -3.5619 -3.5514 -3.5401 -3.5061 -3.4786 -3.4744 -1.9686 -0.8520 -0.8422 -0.5927 -0.5324 -0.5250 -0.5115 -0.4702 -0.4679 -0.4546 -0.3856 -0.3625 -0.3375 -0.2816 -0.2723 -0.2568 -0.2052 -0.1615 -0.1576 -0.1504 -0.0829 -0.0654 -0.0388 -0.0283 -0.0098 0.0087 0.0262 0.0863 0.1401 0.1477 0.2006 0.2165 0.2299 0.3702 0.4038 0.4245 0.4575 0.4954 0.5683 0.5915 0.6038 0.6333 0.6638 0.6955 0.7605 0.7717 0.8228 0.8300 0.8723 0.8865 0.8973 1.0057 1.1569 1.1681 1.1868 1.2171 1.3230 1.3247 1.3713 1.3869 1.3946 1.4003 1.4256 1.4298 1.4499 1.4569 1.4621 1.4732 1.5196 1.5229 1.5555 1.5780 1.5924 1.6146 1.6406 1.7327 1.9100 1.9412 1.9582 1.9874 4.3856 4.9807 5.2357 5.2522 5.2612 5.2669 5.2768 5.3054 5.3402 5.3504 5.3935 5.4733 5.5526 5.5797 5.6376 5.6735 5.7127 5.7830 5.7989 5.8418 5.8616 5.8860 5.9392 5.9798 5.9917 5.9965 6.0347 6.0460 6.1416 6.1452 6.1967 6.2111 6.6363 6.6998 6.7457 6.7738 6.7914 6.8267 6.8576 6.8859 7.2817 7.3578 7.3869 k =-0.5000 0.0000 0.0000 (111940 PWs) bands (ev): -18.2392 -18.2262 -18.2160 -18.1958 -18.1810 -18.1623 -18.1444 -18.1393 -16.0480 -16.0351 -16.0163 -15.9885 -15.9824 -15.9566 -15.9529 -15.9477 -14.7549 -14.7365 -14.7242 -14.7203 -14.7022 -14.6407 -14.6076 -14.5918 -14.5799 -14.5603 -14.4789 -14.4346 -14.4311 -14.4060 -14.4020 -14.2801 -14.2557 -14.2543 -14.2363 -14.2288 -14.2140 -14.1982 -14.1977 -14.1976 -14.1884 -14.1766 -14.1469 -14.1406 -14.1386 -14.1325 -14.1245 -14.1190 -14.1184 -14.1081 -14.0922 -14.0778 -14.0571 -14.0564 -14.0524 -14.0169 -10.9100 -10.0286 -9.9985 -9.9889 -9.9722 -9.9574 -9.9366 -9.9220 -9.9098 -9.9010 -9.7899 -9.7335 -9.7225 -9.6664 -9.6632 -9.6081 -9.5961 -9.4958 -9.3205 -9.2483 -9.1285 -9.0687 -8.9888 -8.9416 -8.9209 -8.8981 -8.8885 -8.7873 -8.7789 -8.7623 -8.6550 -8.6174 -8.0790 -8.0667 -8.0652 -8.0553 -8.0329 -8.0194 -8.0011 -7.9914 -7.4516 -7.4362 -7.4252 -7.3886 -7.3829 -7.3514 -7.3498 -7.3437 -5.9709 -5.7972 -5.7171 -5.7054 -5.6928 -5.6637 -5.6602 -5.6316 -5.6311 -5.6237 -5.4442 -5.2870 -5.2698 -5.1877 -4.8045 -4.7073 -4.1925 -4.1557 -4.1526 -4.1391 -4.1257 -4.0924 -4.0750 -4.0688 -3.5945 -3.5727 -3.5625 -3.5495 -3.5395 -3.5057 -3.4805 -3.4728 -2.0687 -1.2710 -1.1550 -1.0703 -1.0307 -0.9514 -0.8900 -0.6266 -0.6156 -0.5672 -0.4877 -0.4408 -0.4281 -0.3686 -0.3417 -0.3343 -0.3225 -0.3149 -0.1750 -0.0981 -0.0490 0.0188 0.0730 0.1277 0.1415 0.1742 0.2031 0.2554 0.2883 0.3009 0.3103 0.3459 0.3750 0.3961 0.4623 0.4926 0.5246 0.6250 0.6820 0.7391 0.7813 0.8561 0.8723 0.9360 0.9637 0.9709 1.0115 1.0144 1.0462 1.0885 1.0921 1.0986 1.1468 1.2168 1.2654 1.2751 1.3112 1.3289 1.3544 1.3824 1.4302 1.4545 1.4798 1.4957 1.5066 1.5500 1.5523 1.5801 1.5881 1.6063 1.6078 1.6171 1.6937 1.7628 1.7719 1.8198 1.9044 1.9358 2.0301 2.0791 3.8694 3.8884 3.9775 4.0712 4.2909 4.3897 4.4609 4.5343 4.6002 5.1678 5.2422 5.2791 5.2850 5.3210 5.3585 5.4065 5.4175 5.5618 5.7939 5.9265 5.9856 6.0542 6.0763 6.1705 6.2891 6.3377 6.6582 6.6843 6.6962 6.8012 6.8416 6.9646 7.0201 7.0919 7.1209 7.2101 7.2356 7.2420 7.3150 7.3269 7.3663 7.3965 7.4044 k = 0.0000-0.5000 0.0000 (111940 PWs) bands (ev): -18.2402 -18.2268 -18.2149 -18.1962 -18.1804 -18.1633 -18.1439 -18.1382 -16.0537 -16.0390 -16.0106 -15.9938 -15.9786 -15.9675 -15.9476 -15.9368 -14.7549 -14.7365 -14.7242 -14.7203 -14.7022 -14.6406 -14.6076 -14.5918 -14.5799 -14.5603 -14.4790 -14.4346 -14.4312 -14.4060 -14.4020 -14.2801 -14.2557 -14.2542 -14.2363 -14.2288 -14.2140 -14.1982 -14.1980 -14.1976 -14.1877 -14.1770 -14.1469 -14.1407 -14.1386 -14.1320 -14.1245 -14.1192 -14.1189 -14.1080 -14.0922 -14.0778 -14.0570 -14.0563 -14.0525 -14.0169 -10.9106 -10.0648 -10.0356 -10.0248 -9.9781 -9.9399 -9.9114 -9.8909 -9.8654 -9.8493 -9.8011 -9.7438 -9.7353 -9.6706 -9.6583 -9.6115 -9.6080 -9.5005 -9.3226 -9.2523 -9.1273 -9.0534 -8.9906 -8.9667 -8.9503 -8.8749 -8.8436 -8.8248 -8.8021 -8.7266 -8.6608 -8.6178 -8.1038 -8.0816 -8.0733 -8.0440 -8.0275 -8.0013 -7.9748 -7.9621 -7.4549 -7.4389 -7.4246 -7.3885 -7.3872 -7.3583 -7.3506 -7.3425 -5.9495 -5.8344 -5.8151 -5.7781 -5.7583 -5.7386 -5.5775 -5.5576 -5.5512 -5.5185 -5.5018 -5.2856 -5.2500 -5.1704 -4.8375 -4.7054 -4.1826 -4.1549 -4.1429 -4.1370 -4.1316 -4.1019 -4.0850 -4.0755 -3.6021 -3.5731 -3.5570 -3.5440 -3.5437 -3.5101 -3.4746 -3.4716 -2.0391 -1.2503 -1.1411 -1.0907 -0.9901 -0.8832 -0.7486 -0.6113 -0.5785 -0.5702 -0.5221 -0.4047 -0.3892 -0.3751 -0.2974 -0.2772 -0.2687 -0.2628 -0.2388 -0.1871 -0.1600 -0.0671 0.0051 0.0842 0.1052 0.1389 0.1629 0.2095 0.2413 0.2773 0.2847 0.3181 0.3962 0.4772 0.4989 0.5182 0.6049 0.6403 0.6676 0.7583 0.7814 0.8070 0.8468 0.9237 0.9377 0.9492 1.0094 1.0193 1.0418 1.0448 1.0706 1.1001 1.1213 1.1479 1.2340 1.2495 1.2684 1.3059 1.3276 1.3532 1.4016 1.4290 1.4627 1.4929 1.5171 1.5357 1.5478 1.5701 1.5730 1.6482 1.6991 1.7052 1.7088 1.7407 1.7528 1.8488 1.9204 1.9538 2.0198 2.1345 3.8859 4.0014 4.0409 4.1566 4.1966 4.4123 4.5044 4.5991 5.1194 5.1860 5.2307 5.2909 5.3227 5.3313 5.3855 5.3899 5.4134 5.5477 5.7221 5.9149 5.9462 5.9871 6.0073 6.0576 6.0928 6.2623 6.3433 6.6759 6.8110 6.8521 6.9697 7.0025 7.0551 7.1192 7.1642 7.1925 7.2422 7.3018 7.3264 7.3460 7.3957 7.4265 7.4481 k =-0.5000 0.0000 0.5000 (111844 PWs) bands (ev): -18.2392 -18.2262 -18.2159 -18.1958 -18.1810 -18.1623 -18.1444 -18.1393 -16.0480 -16.0351 -16.0163 -15.9885 -15.9824 -15.9566 -15.9529 -15.9477 -14.7549 -14.7364 -14.7241 -14.7203 -14.7022 -14.6406 -14.6076 -14.5918 -14.5799 -14.5603 -14.4788 -14.4346 -14.4311 -14.4059 -14.4020 -14.2799 -14.2557 -14.2543 -14.2362 -14.2287 -14.2140 -14.1982 -14.1978 -14.1976 -14.1883 -14.1767 -14.1469 -14.1406 -14.1385 -14.1324 -14.1245 -14.1190 -14.1184 -14.1082 -14.0922 -14.0778 -14.0571 -14.0563 -14.0524 -14.0169 -10.9100 -10.0186 -10.0083 -9.9876 -9.9674 -9.9574 -9.9390 -9.9188 -9.9100 -9.9049 -9.7726 -9.7486 -9.7087 -9.6922 -9.6436 -9.6324 -9.5760 -9.5480 -9.3002 -9.2317 -9.0993 -9.0645 -8.9934 -8.9397 -8.9372 -8.8981 -8.8919 -8.7875 -8.7799 -8.7630 -8.6549 -8.6174 -8.0786 -8.0668 -8.0654 -8.0541 -8.0336 -8.0209 -7.9991 -7.9939 -7.4516 -7.4362 -7.4252 -7.3887 -7.3829 -7.3515 -7.3498 -7.3438 -5.8949 -5.7174 -5.7062 -5.6945 -5.6932 -5.6631 -5.6594 -5.6306 -5.6286 -5.6203 -5.4225 -5.3679 -5.3388 -5.1195 -4.9361 -4.8833 -4.1917 -4.1532 -4.1528 -4.1419 -4.1263 -4.0925 -4.0751 -4.0690 -3.5902 -3.5723 -3.5619 -3.5512 -3.5401 -3.5061 -3.4786 -3.4744 -2.0737 -1.0831 -0.8790 -0.8690 -0.6389 -0.5762 -0.5454 -0.5290 -0.5033 -0.4806 -0.4451 -0.4070 -0.4006 -0.3740 -0.3714 -0.3200 -0.2677 -0.2277 -0.2007 -0.1645 -0.1404 -0.1276 -0.0516 0.0461 0.0710 0.0857 0.0978 0.1092 0.1464 0.1734 0.2040 0.2092 0.2258 0.3992 0.4153 0.4573 0.5191 0.5574 0.6204 0.6365 0.6450 0.7136 0.7200 0.7378 0.8102 0.8168 0.8305 0.8468 0.9406 1.0603 1.0685 1.0727 1.1753 1.2102 1.2479 1.2886 1.3485 1.3777 1.4120 1.4226 1.4375 1.4431 1.4633 1.4980 1.5082 1.5374 1.5631 1.5772 1.5900 1.6064 1.6101 1.6226 1.6933 1.7498 1.7609 1.8078 1.8123 1.8846 1.9859 2.0258 3.9059 4.1448 4.4347 4.4866 4.5552 5.2291 5.2578 5.2624 5.2785 5.2866 5.3048 5.3486 5.3527 5.3846 5.5097 5.5739 5.6174 5.6705 5.6969 5.8169 5.8537 5.8785 5.9346 5.9565 6.0002 6.0180 6.1638 6.2073 6.4019 6.4857 6.5537 6.5862 6.7391 6.9268 6.9470 6.9832 6.9889 7.2710 7.3115 7.3262 7.3686 7.4062 7.4521 k =-0.5000 0.5000 0.0000 (111844 PWs) bands (ev): -18.2392 -18.2262 -18.2159 -18.1958 -18.1810 -18.1623 -18.1444 -18.1393 -16.0480 -16.0351 -16.0163 -15.9885 -15.9824 -15.9566 -15.9529 -15.9477 -14.7548 -14.7364 -14.7241 -14.7203 -14.7022 -14.6407 -14.6075 -14.5918 -14.5799 -14.5603 -14.4789 -14.4346 -14.4311 -14.4059 -14.4020 -14.2801 -14.2556 -14.2543 -14.2362 -14.2287 -14.2140 -14.1982 -14.1977 -14.1976 -14.1878 -14.1770 -14.1469 -14.1406 -14.1385 -14.1322 -14.1245 -14.1190 -14.1185 -14.1082 -14.0922 -14.0778 -14.0572 -14.0563 -14.0524 -14.0169 -10.9099 -10.0246 -10.0005 -9.9890 -9.9728 -9.9537 -9.9433 -9.9281 -9.9082 -9.9027 -9.7871 -9.7319 -9.7170 -9.6649 -9.6597 -9.6078 -9.6006 -9.4990 -9.3169 -9.2446 -9.1374 -9.0582 -8.9772 -8.9558 -8.9181 -8.9101 -8.8996 -8.8591 -8.7280 -8.6867 -8.6737 -8.6433 -8.0782 -8.0651 -8.0623 -8.0576 -8.0282 -8.0230 -8.0009 -7.9913 -7.4513 -7.4359 -7.4242 -7.3874 -7.3839 -7.3526 -7.3501 -7.3441 -5.8708 -5.7170 -5.7057 -5.6926 -5.6678 -5.6621 -5.6506 -5.6313 -5.6285 -5.6202 -5.5819 -5.4287 -5.1247 -5.0420 -5.0157 -4.9156 -4.1801 -4.1455 -4.1399 -4.1393 -4.1316 -4.1052 -4.0856 -4.0765 -3.5942 -3.5726 -3.5623 -3.5481 -3.5410 -3.5059 -3.4807 -3.4729 -1.9624 -1.2455 -1.1366 -1.0854 -0.9829 -0.8083 -0.5773 -0.5408 -0.4739 -0.4034 -0.3799 -0.3663 -0.3501 -0.3381 -0.3283 -0.3161 -0.1771 -0.1508 -0.1230 -0.0834 0.0061 0.0378 0.0532 0.0827 0.0918 0.1393 0.1578 0.1626 0.2044 0.2645 0.2709 0.2717 0.3093 0.3191 0.3780 0.3885 0.4418 0.5020 0.6490 0.6647 0.7181 0.7592 0.8140 0.8434 0.8809 0.9311 1.0132 1.0639 1.0650 1.0995 1.1192 1.1501 1.1742 1.2071 1.2290 1.2486 1.2649 1.2891 1.3148 1.3222 1.3716 1.3911 1.4222 1.4322 1.4569 1.4605 1.4696 1.4941 1.5067 1.5385 1.5476 1.5657 1.5932 1.6061 1.6435 1.7294 1.9090 1.9411 1.9593 1.9882 3.9954 4.1006 4.1843 4.2923 4.3812 5.0169 5.2172 5.2303 5.2528 5.3045 5.3273 5.3428 5.3788 5.3953 5.5146 5.6752 5.7097 5.8063 5.9258 5.9598 5.9885 6.0039 6.0355 6.0525 6.1842 6.2063 6.2705 6.2748 6.3935 6.4909 6.5245 6.5916 6.8190 6.8735 7.0129 7.0470 7.0525 7.1277 7.1576 7.1691 7.2199 7.2590 7.2700 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 (111875 PWs) bands (ev): -18.2399 -18.2263 -18.2150 -18.1962 -18.1805 -18.1632 -18.1439 -18.1382 -16.0534 -16.0385 -16.0106 -15.9937 -15.9786 -15.9674 -15.9476 -15.9368 -14.7545 -14.7357 -14.7247 -14.7202 -14.7020 -14.6339 -14.6031 -14.5887 -14.5750 -14.5577 -14.4739 -14.4316 -14.4287 -14.4030 -14.3999 -14.2799 -14.2557 -14.2539 -14.2361 -14.2286 -14.2138 -14.1982 -14.1981 -14.1976 -14.1882 -14.1767 -14.1469 -14.1406 -14.1386 -14.1323 -14.1245 -14.1191 -14.1188 -14.1078 -14.0922 -14.0778 -14.0569 -14.0563 -14.0524 -14.0169 -10.6679 -10.0671 -10.0394 -10.0059 -9.9694 -9.9185 -9.8928 -9.8655 -9.8490 -9.8004 -9.7699 -9.7384 -9.6970 -9.6673 -9.6116 -9.6018 -9.5742 -9.4957 -9.3246 -9.2328 -9.1235 -9.0635 -8.9978 -8.9643 -8.9002 -8.8750 -8.8407 -8.8026 -8.7852 -8.7661 -8.7252 -8.5741 -8.1105 -8.0883 -8.0676 -8.0392 -8.0276 -8.0009 -7.9743 -7.9617 -7.4560 -7.4397 -7.4256 -7.3902 -7.3859 -7.3564 -7.3500 -7.3421 -6.0967 -5.8369 -5.8177 -5.7756 -5.7547 -5.6537 -5.5777 -5.5553 -5.5432 -5.5182 -5.5015 -5.4646 -5.1218 -4.9804 -4.9508 -4.5028 -4.1961 -4.1604 -4.1547 -4.1393 -4.1248 -4.0945 -4.0735 -4.0657 -3.6043 -3.5864 -3.5569 -3.5528 -3.5426 -3.5098 -3.4744 -3.4714 -3.0788 -1.2683 -1.1609 -1.1186 -1.0338 -0.9387 -0.8689 -0.7813 -0.6690 -0.6468 -0.6302 -0.6223 -0.5005 -0.4475 -0.3965 -0.3772 -0.3509 -0.3423 -0.2908 -0.2623 -0.2134 -0.1470 0.0881 0.1186 0.1908 0.2756 0.2900 0.2973 0.3389 0.3538 0.4634 0.4742 0.4893 0.5176 0.5938 0.6461 0.6764 0.7225 0.7743 0.7797 0.8154 0.8668 0.9184 0.9421 0.9526 1.0077 1.0107 1.0295 1.0638 1.1408 1.1714 1.2283 1.2699 1.2991 1.3202 1.3463 1.3506 1.3675 1.3715 1.4006 1.4259 1.4275 1.4986 1.5237 1.5291 1.5424 1.5734 1.5788 1.5920 1.6153 1.7398 1.7424 1.7845 1.8131 1.9137 1.9568 2.0417 2.1840 2.4102 3.1921 3.7413 3.9407 4.0773 4.1035 4.1602 4.1770 4.3630 4.3933 4.4924 4.5457 4.6940 4.7835 5.1870 5.2578 5.2692 5.3178 5.3231 5.3833 5.4031 5.4476 5.8201 6.0217 6.3075 6.5674 6.6749 6.7322 6.8383 6.9496 7.0057 7.0084 7.0262 7.0846 7.1599 7.2278 7.2592 7.2780 7.3454 7.4803 7.4897 7.4954 7.5343 7.5475 7.5900 k = 0.0000 0.0000-0.5000 (111940 PWs) bands (ev): -18.2399 -18.2263 -18.2150 -18.1962 -18.1805 -18.1632 -18.1439 -18.1382 -16.0534 -16.0385 -16.0106 -15.9937 -15.9786 -15.9674 -15.9476 -15.9368 -14.7545 -14.7357 -14.7247 -14.7202 -14.7020 -14.6338 -14.6031 -14.5887 -14.5751 -14.5577 -14.4739 -14.4316 -14.4287 -14.4030 -14.3999 -14.2798 -14.2558 -14.2539 -14.2361 -14.2286 -14.2138 -14.1982 -14.1982 -14.1976 -14.1882 -14.1768 -14.1470 -14.1406 -14.1386 -14.1323 -14.1245 -14.1191 -14.1188 -14.1080 -14.0923 -14.0778 -14.0569 -14.0563 -14.0524 -14.0170 -10.6676 -10.0668 -10.0391 -9.9990 -9.9768 -9.9185 -9.8925 -9.8655 -9.8491 -9.7817 -9.7597 -9.7455 -9.7064 -9.6719 -9.6419 -9.5813 -9.5636 -9.5510 -9.2920 -9.2219 -9.0939 -9.0568 -9.0211 -8.9642 -8.8952 -8.8738 -8.8502 -8.8029 -8.7852 -8.7712 -8.7253 -8.5742 -8.1089 -8.0901 -8.0659 -8.0413 -8.0271 -8.0015 -7.9743 -7.9618 -7.4560 -7.4397 -7.4257 -7.3903 -7.3858 -7.3563 -7.3503 -7.3422 -5.9992 -5.8389 -5.8205 -5.7740 -5.7536 -5.6196 -5.5778 -5.5629 -5.5516 -5.5182 -5.5016 -5.4251 -5.1354 -5.1186 -4.9832 -4.6569 -4.1953 -4.1599 -4.1548 -4.1399 -4.1258 -4.0949 -4.0737 -4.0659 -3.5966 -3.5762 -3.5647 -3.5610 -3.5403 -3.5066 -3.4783 -3.4738 -3.0804 -1.1362 -0.8561 -0.8419 -0.7687 -0.6679 -0.6484 -0.6377 -0.5582 -0.5449 -0.5166 -0.4757 -0.4403 -0.4195 -0.3641 -0.3413 -0.3176 -0.2833 -0.2818 -0.2544 -0.2368 -0.1843 -0.1433 -0.0119 -0.0052 0.0054 0.1231 0.1588 0.2172 0.2244 0.2357 0.3601 0.3926 0.4577 0.5069 0.5146 0.5395 0.6363 0.6502 0.6680 0.7042 0.7596 0.7732 0.7950 0.8214 0.9195 1.0230 1.0515 1.1187 1.1664 1.2622 1.2895 1.3177 1.3267 1.3342 1.3518 1.3742 1.3868 1.3987 1.4072 1.4135 1.4300 1.4405 1.4664 1.5174 1.5304 1.5468 1.5567 1.5821 1.5965 1.6192 1.7382 1.7917 1.7983 1.8591 1.9118 1.9212 2.1849 2.2792 3.2132 4.0489 4.1613 4.2420 4.2642 4.2901 4.6360 4.6419 4.6650 5.2461 5.2649 5.2725 5.2979 5.3083 5.3130 5.3572 5.3647 5.3739 5.5243 5.5774 5.6272 5.7803 5.8125 5.9444 6.0104 6.0631 6.2058 6.2355 6.6595 6.6918 6.7062 6.9167 6.9559 7.0082 7.1098 7.2271 7.2924 7.3042 7.3336 7.3579 7.3681 7.3708 7.4104 7.5582 k = 0.0000-0.5000-0.5000 (111844 PWs) bands (ev): -18.2399 -18.2263 -18.2150 -18.1962 -18.1805 -18.1632 -18.1439 -18.1382 -16.0534 -16.0385 -16.0106 -15.9937 -15.9786 -15.9674 -15.9476 -15.9368 -14.7545 -14.7357 -14.7246 -14.7202 -14.7020 -14.6338 -14.6030 -14.5887 -14.5750 -14.5577 -14.4740 -14.4316 -14.4287 -14.4030 -14.3999 -14.2798 -14.2558 -14.2539 -14.2360 -14.2286 -14.2137 -14.1982 -14.1981 -14.1976 -14.1877 -14.1772 -14.1469 -14.1406 -14.1386 -14.1320 -14.1245 -14.1191 -14.1189 -14.1081 -14.0922 -14.0778 -14.0570 -14.0563 -14.0524 -14.0169 -10.6674 -10.0610 -10.0333 -10.0093 -9.9874 -9.9180 -9.8919 -9.8663 -9.8497 -9.7798 -9.7581 -9.7342 -9.6997 -9.6820 -9.6456 -9.5788 -9.5584 -9.5512 -9.2947 -9.2303 -9.1039 -9.0367 -8.9960 -8.9644 -8.9534 -8.8784 -8.8450 -8.8284 -8.8019 -8.7266 -8.6606 -8.6180 -8.1014 -8.0836 -8.0717 -8.0458 -8.0269 -8.0014 -7.9747 -7.9622 -7.4547 -7.4387 -7.4248 -7.3887 -7.3871 -7.3582 -7.3507 -7.3425 -5.8851 -5.8344 -5.8168 -5.7737 -5.7415 -5.6174 -5.5772 -5.5536 -5.5184 -5.5018 -5.4602 -5.4230 -5.3480 -5.1099 -4.9570 -4.8789 -4.1827 -4.1540 -4.1430 -4.1379 -4.1307 -4.1031 -4.0832 -4.0772 -3.5964 -3.5761 -3.5646 -3.5610 -3.5403 -3.5066 -3.4784 -3.4739 -3.0446 -0.8921 -0.8061 -0.7425 -0.6273 -0.6103 -0.5602 -0.5488 -0.5317 -0.4843 -0.4629 -0.3617 -0.3533 -0.3310 -0.3116 -0.2939 -0.2613 -0.2506 -0.2322 -0.2005 -0.1234 -0.1171 -0.0639 -0.0440 0.0039 0.0308 0.0513 0.0876 0.1196 0.1505 0.2271 0.3573 0.3598 0.4088 0.4432 0.4677 0.5237 0.5751 0.5981 0.6553 0.6727 0.6792 0.7100 0.7579 0.7739 0.7930 0.8078 0.8417 0.8622 1.0368 1.0588 1.1063 1.1442 1.1975 1.3279 1.3560 1.3600 1.3782 1.3817 1.4060 1.4250 1.4358 1.4585 1.4739 1.5251 1.5432 1.5602 1.5740 1.6307 1.6781 1.6886 1.6909 1.6930 1.7422 1.7587 1.9164 1.9280 1.9576 1.9945 3.3525 4.2197 4.3695 4.4349 4.5171 5.1527 5.2420 5.2576 5.2630 5.2886 5.3059 5.3128 5.3595 5.3653 5.3703 5.5285 5.5426 5.6151 5.6275 5.7294 5.7480 5.8715 5.9074 5.9278 5.9703 6.0099 6.0327 6.1423 6.1685 6.2180 6.3541 6.4283 6.4949 6.5460 7.1969 7.2142 7.2598 7.3020 7.3102 7.3243 7.3356 7.3638 7.3771 7.4060 k =-0.5000-0.5000-0.5000 (112048 PWs) bands (ev): -18.2389 -18.2258 -18.2161 -18.1958 -18.1811 -18.1622 -18.1444 -18.1393 -16.0476 -16.0346 -16.0164 -15.9885 -15.9825 -15.9566 -15.9528 -15.9477 -14.7545 -14.7357 -14.7247 -14.7202 -14.7020 -14.6339 -14.6031 -14.5887 -14.5750 -14.5577 -14.4740 -14.4316 -14.4287 -14.4030 -14.3999 -14.2798 -14.2558 -14.2541 -14.2361 -14.2286 -14.2138 -14.1982 -14.1979 -14.1976 -14.1879 -14.1772 -14.1469 -14.1406 -14.1386 -14.1322 -14.1245 -14.1191 -14.1186 -14.1085 -14.0922 -14.0778 -14.0573 -14.0563 -14.0525 -14.0169 -10.6663 -10.0115 -10.0003 -9.9839 -9.9685 -9.9487 -9.9354 -9.9199 -9.9112 -9.7669 -9.7446 -9.7289 -9.6963 -9.6721 -9.6385 -9.5750 -9.5557 -9.5475 -9.2937 -9.2257 -9.1123 -9.0430 -8.9735 -8.9378 -8.9369 -8.9156 -8.8947 -8.8703 -8.7278 -8.6866 -8.6737 -8.6433 -8.0774 -8.0657 -8.0610 -8.0570 -8.0291 -8.0238 -7.9989 -7.9936 -7.4512 -7.4358 -7.4243 -7.3876 -7.3839 -7.3526 -7.3500 -7.3441 -5.8006 -5.7169 -5.7058 -5.6927 -5.6661 -5.6626 -5.6391 -5.6293 -5.6233 -5.5495 -5.4677 -5.2841 -5.2340 -5.1855 -5.1619 -5.1036 -4.1802 -4.1444 -4.1400 -4.1385 -4.1326 -4.1064 -4.0837 -4.0784 -3.5964 -3.5762 -3.5659 -3.5594 -3.5401 -3.5062 -3.4786 -3.4744 -3.0092 -0.8186 -0.7933 -0.5643 -0.5237 -0.5142 -0.5047 -0.4683 -0.4672 -0.4524 -0.3819 -0.3466 -0.3326 -0.2756 -0.2665 -0.2558 -0.2015 -0.1578 -0.1508 -0.1459 -0.0671 -0.0512 -0.0305 -0.0260 -0.0041 0.0199 0.0466 0.1153 0.1437 0.1500 0.2049 0.2172 0.2313 0.3850 0.4355 0.4506 0.4791 0.5277 0.5744 0.5970 0.6081 0.6354 0.6728 0.7095 0.7687 0.8018 0.8271 0.8457 0.8841 0.8869 0.9024 1.0158 1.1674 1.1721 1.1981 1.2203 1.3240 1.3263 1.3719 1.3898 1.3980 1.4211 1.4270 1.4447 1.4540 1.4610 1.4661 1.5020 1.5208 1.5550 1.5786 1.5986 1.6100 1.6293 1.7381 1.9101 1.9413 1.9584 1.9874 3.3741 4.5928 5.0088 5.2402 5.2545 5.2644 5.2723 5.2839 5.3079 5.3413 5.3515 5.3992 5.5068 5.5618 5.5855 5.6728 5.7083 5.7412 5.7849 5.8035 5.8451 5.8840 5.9299 5.9479 5.9807 5.9940 6.0319 6.0422 6.0830 6.1424 6.1455 6.1970 6.2115 6.6445 6.7049 6.7488 6.7808 6.7932 6.8276 6.8582 6.8860 7.2968 7.3624 7.3904 k =-0.5000 0.0000 0.0000 (111940 PWs) bands (ev): -18.2389 -18.2258 -18.2161 -18.1958 -18.1811 -18.1622 -18.1444 -18.1393 -16.0476 -16.0346 -16.0164 -15.9885 -15.9825 -15.9566 -15.9528 -15.9477 -14.7545 -14.7357 -14.7247 -14.7202 -14.7020 -14.6339 -14.6031 -14.5887 -14.5750 -14.5578 -14.4739 -14.4316 -14.4286 -14.4030 -14.3999 -14.2799 -14.2557 -14.2540 -14.2361 -14.2286 -14.2138 -14.1982 -14.1977 -14.1976 -14.1883 -14.1766 -14.1469 -14.1406 -14.1386 -14.1325 -14.1246 -14.1190 -14.1184 -14.1081 -14.0922 -14.0778 -14.0571 -14.0564 -14.0524 -14.0169 -10.6667 -10.0192 -9.9957 -9.9859 -9.9670 -9.9535 -9.9306 -9.9215 -9.9010 -9.7892 -9.7472 -9.7249 -9.6970 -9.6624 -9.6089 -9.5962 -9.5709 -9.4957 -9.3113 -9.2410 -9.1245 -9.0640 -8.9879 -8.9386 -8.9202 -8.8951 -8.8881 -8.7872 -8.7788 -8.7622 -8.6549 -8.6173 -8.0789 -8.0665 -8.0651 -8.0552 -8.0325 -8.0191 -8.0011 -7.9913 -7.4514 -7.4360 -7.4254 -7.3887 -7.3828 -7.3514 -7.3498 -7.3437 -5.9657 -5.7985 -5.7170 -5.7053 -5.6928 -5.6637 -5.6601 -5.6315 -5.6311 -5.6236 -5.4375 -5.2889 -5.2677 -5.1873 -4.8028 -4.7070 -4.1925 -4.1557 -4.1526 -4.1390 -4.1258 -4.0926 -4.0750 -4.0687 -3.5978 -3.5774 -3.5682 -3.5582 -3.5400 -3.5057 -3.4805 -3.4728 -3.0456 -1.2598 -1.1532 -1.1107 -1.0297 -0.9507 -0.8852 -0.6219 -0.5844 -0.5555 -0.4605 -0.4363 -0.4268 -0.3678 -0.3444 -0.3398 -0.3213 -0.3137 -0.1349 -0.0800 -0.0421 0.0415 0.0904 0.1425 0.1597 0.1931 0.2136 0.2616 0.2892 0.3030 0.3200 0.3539 0.3784 0.4193 0.4725 0.4944 0.5859 0.6863 0.7182 0.7441 0.7867 0.8597 0.8785 0.9401 0.9663 0.9726 1.0198 1.0254 1.0713 1.0916 1.0980 1.1019 1.1802 1.2246 1.2696 1.3044 1.3295 1.3307 1.3566 1.3848 1.4316 1.4553 1.4963 1.5068 1.5251 1.5517 1.5732 1.5807 1.5891 1.6068 1.6145 1.6918 1.7614 1.7716 1.8205 1.9019 1.9330 2.0305 2.0778 3.3448 3.8824 3.9340 3.9814 4.0804 4.2939 4.3913 4.4911 4.5513 4.8682 5.1808 5.2487 5.2799 5.2858 5.3217 5.3592 5.4071 5.4178 5.6016 5.8327 5.9543 5.9888 6.0547 6.0816 6.1732 6.2905 6.3448 6.6777 6.6877 6.7390 6.8101 6.8619 6.9673 7.0224 7.0972 7.1234 7.2225 7.2387 7.2442 7.3182 7.3303 7.3706 7.4048 7.4103 k = 0.0000-0.5000 0.0000 (111940 PWs) bands (ev): -18.2399 -18.2263 -18.2150 -18.1962 -18.1805 -18.1632 -18.1439 -18.1382 -16.0534 -16.0385 -16.0106 -15.9937 -15.9786 -15.9674 -15.9476 -15.9368 -14.7545 -14.7357 -14.7247 -14.7202 -14.7020 -14.6339 -14.6031 -14.5887 -14.5750 -14.5577 -14.4740 -14.4316 -14.4287 -14.4030 -14.4000 -14.2799 -14.2557 -14.2540 -14.2361 -14.2286 -14.2138 -14.1982 -14.1980 -14.1976 -14.1877 -14.1771 -14.1469 -14.1407 -14.1386 -14.1320 -14.1245 -14.1192 -14.1189 -14.1080 -14.0922 -14.0778 -14.0570 -14.0563 -14.0525 -14.0169 -10.6676 -10.0598 -10.0347 -10.0199 -9.9769 -9.9179 -9.8922 -9.8664 -9.8495 -9.7986 -9.7563 -9.7354 -9.7095 -9.6573 -9.6125 -9.6079 -9.5694 -9.5004 -9.3144 -9.2457 -9.1237 -9.0468 -8.9900 -8.9644 -8.9488 -8.8718 -8.8434 -8.8247 -8.8019 -8.7266 -8.6607 -8.6177 -8.1037 -8.0811 -8.0732 -8.0439 -8.0273 -8.0009 -7.9748 -7.9620 -7.4548 -7.4387 -7.4248 -7.3886 -7.3872 -7.3582 -7.3506 -7.3425 -5.9461 -5.8343 -5.8147 -5.7781 -5.7581 -5.7403 -5.5774 -5.5553 -5.5425 -5.5184 -5.5018 -5.2871 -5.2499 -5.1703 -4.8355 -4.7061 -4.1826 -4.1549 -4.1429 -4.1369 -4.1316 -4.1020 -4.0850 -4.0754 -3.6038 -3.5858 -3.5567 -3.5521 -3.5438 -3.5101 -3.4746 -3.4716 -3.0423 -1.2387 -1.1391 -1.0857 -0.9897 -0.8777 -0.7538 -0.6118 -0.5614 -0.5421 -0.4924 -0.4034 -0.3843 -0.3713 -0.2962 -0.2730 -0.2629 -0.2578 -0.2354 -0.1838 -0.1097 -0.0564 0.0101 0.0869 0.1215 0.1472 0.1727 0.2111 0.2452 0.2845 0.3058 0.3212 0.4343 0.4845 0.5003 0.5742 0.6357 0.6767 0.6995 0.7658 0.7881 0.8126 0.8492 0.9282 0.9388 0.9561 1.0128 1.0277 1.0434 1.0520 1.0732 1.1235 1.1490 1.1752 1.2354 1.2525 1.2691 1.3084 1.3309 1.3603 1.4278 1.4575 1.4678 1.5166 1.5348 1.5413 1.5489 1.5739 1.6497 1.6972 1.7050 1.7071 1.7410 1.7508 1.7986 1.9206 1.9537 2.0138 2.1271 3.3384 3.8898 4.0434 4.1323 4.2000 4.2632 4.4138 4.5312 4.6074 5.1745 5.2115 5.2387 5.2920 5.3228 5.3335 5.3873 5.3915 5.4135 5.5986 5.7351 5.9335 5.9764 5.9978 6.0375 6.0924 6.1512 6.2644 6.3521 6.6830 6.8183 6.8531 6.9768 7.0046 7.0574 7.1210 7.1669 7.2004 7.2460 7.3128 7.3273 7.3497 7.3971 7.4275 7.4521 k =-0.5000 0.0000 0.5000 (111844 PWs) bands (ev): -18.2389 -18.2258 -18.2161 -18.1957 -18.1811 -18.1622 -18.1444 -18.1393 -16.0476 -16.0346 -16.0164 -15.9885 -15.9825 -15.9566 -15.9528 -15.9477 -14.7545 -14.7357 -14.7246 -14.7202 -14.7020 -14.6339 -14.6030 -14.5887 -14.5750 -14.5577 -14.4739 -14.4316 -14.4286 -14.4030 -14.3999 -14.2797 -14.2558 -14.2540 -14.2360 -14.2286 -14.2137 -14.1982 -14.1978 -14.1976 -14.1883 -14.1767 -14.1469 -14.1406 -14.1386 -14.1325 -14.1245 -14.1190 -14.1184 -14.1083 -14.0922 -14.0778 -14.0571 -14.0563 -14.0524 -14.0169 -10.6665 -10.0126 -10.0024 -9.9860 -9.9643 -9.9514 -9.9308 -9.9159 -9.9083 -9.7717 -9.7482 -9.7280 -9.6973 -9.6699 -9.6383 -9.5790 -9.5572 -9.5477 -9.2915 -9.2240 -9.0958 -9.0596 -8.9933 -8.9370 -8.9363 -8.8946 -8.8918 -8.7874 -8.7798 -8.7629 -8.6549 -8.6173 -8.0784 -8.0667 -8.0651 -8.0539 -8.0332 -8.0207 -7.9991 -7.9938 -7.4514 -7.4360 -7.4254 -7.3888 -7.3828 -7.3514 -7.3497 -7.3438 -5.8888 -5.7174 -5.7062 -5.6966 -5.6932 -5.6630 -5.6599 -5.6308 -5.6286 -5.6200 -5.4225 -5.3680 -5.3306 -5.1171 -4.9361 -4.8833 -4.1916 -4.1532 -4.1527 -4.1418 -4.1264 -4.0928 -4.0751 -4.0690 -3.5967 -3.5765 -3.5659 -3.5594 -3.5401 -3.5062 -3.4786 -3.4744 -3.0491 -1.1284 -0.8720 -0.8297 -0.6272 -0.5760 -0.5332 -0.5226 -0.4852 -0.4803 -0.4441 -0.4058 -0.3996 -0.3755 -0.3655 -0.3064 -0.2633 -0.2200 -0.1970 -0.1598 -0.1398 -0.1277 -0.0217 0.0696 0.0747 0.0927 0.1120 0.1368 0.1494 0.1743 0.2050 0.2097 0.2270 0.4261 0.4552 0.4860 0.5331 0.5696 0.6367 0.6462 0.6803 0.7166 0.7252 0.7549 0.8120 0.8379 0.8453 0.8724 1.0201 1.0608 1.0725 1.0909 1.1792 1.2135 1.2591 1.2902 1.3503 1.3862 1.4130 1.4382 1.4435 1.4540 1.4945 1.5056 1.5090 1.5404 1.5773 1.5854 1.5902 1.6067 1.6104 1.6798 1.7576 1.7611 1.8079 1.8125 1.8847 1.9860 2.0259 3.3538 3.9580 4.1595 4.4351 4.4866 4.8620 5.2408 5.2593 5.2651 5.2815 5.2901 5.3057 5.3489 5.3531 5.3894 5.5177 5.6096 5.6223 5.6756 5.6978 5.8491 5.8619 5.8919 5.9347 5.9743 6.0007 6.0300 6.1640 6.2078 6.4098 6.4893 6.5570 6.5874 6.8081 6.9314 6.9489 6.9841 6.9922 7.2837 7.3205 7.3336 7.3725 7.4100 7.4575 k =-0.5000 0.5000 0.0000 (111844 PWs) bands (ev): -18.2389 -18.2258 -18.2161 -18.1958 -18.1811 -18.1622 -18.1444 -18.1393 -16.0476 -16.0346 -16.0164 -15.9885 -15.9825 -15.9566 -15.9528 -15.9477 -14.7545 -14.7357 -14.7246 -14.7202 -14.7020 -14.6339 -14.6030 -14.5887 -14.5750 -14.5577 -14.4740 -14.4316 -14.4286 -14.4030 -14.3999 -14.2799 -14.2556 -14.2540 -14.2360 -14.2286 -14.2137 -14.1982 -14.1977 -14.1976 -14.1878 -14.1770 -14.1469 -14.1406 -14.1386 -14.1322 -14.1245 -14.1190 -14.1185 -14.1082 -14.0922 -14.0778 -14.0572 -14.0563 -14.0524 -14.0169 -10.6665 -10.0172 -9.9943 -9.9847 -9.9704 -9.9508 -9.9351 -9.9267 -9.9030 -9.7850 -9.7488 -9.7191 -9.6972 -9.6590 -9.6079 -9.6008 -9.5692 -9.4989 -9.3080 -9.2357 -9.1341 -9.0531 -8.9764 -8.9540 -8.9166 -8.9097 -8.8967 -8.8588 -8.7278 -8.6866 -8.6737 -8.6433 -8.0781 -8.0648 -8.0621 -8.0575 -8.0276 -8.0230 -8.0009 -7.9912 -7.4512 -7.4357 -7.4243 -7.3876 -7.3839 -7.3525 -7.3501 -7.3440 -5.8600 -5.7169 -5.7054 -5.6927 -5.6701 -5.6618 -5.6531 -5.6313 -5.6285 -5.6217 -5.5772 -5.4281 -5.1241 -5.0442 -5.0147 -4.9153 -4.1801 -4.1454 -4.1399 -4.1393 -4.1315 -4.1054 -4.0855 -4.0765 -3.5973 -3.5767 -3.5677 -3.5576 -3.5410 -3.5059 -3.4807 -3.4729 -3.0048 -1.2346 -1.1345 -1.0803 -0.9827 -0.7710 -0.5450 -0.4932 -0.4541 -0.4020 -0.3788 -0.3559 -0.3450 -0.3366 -0.3275 -0.3086 -0.1766 -0.1097 -0.0981 -0.0672 0.0062 0.0397 0.0577 0.0889 0.0989 0.1474 0.1626 0.1850 0.2085 0.2724 0.2769 0.2991 0.3115 0.3217 0.3792 0.3914 0.4445 0.5336 0.6798 0.7277 0.7299 0.7750 0.8176 0.8465 0.8881 0.9401 1.0153 1.0679 1.0713 1.1098 1.1225 1.1604 1.1831 1.2086 1.2356 1.2527 1.2730 1.2910 1.3204 1.3240 1.3729 1.3921 1.4243 1.4542 1.4576 1.4671 1.4818 1.4959 1.5302 1.5422 1.5652 1.5980 1.6057 1.6405 1.7361 1.9090 1.9411 1.9594 1.9882 3.3716 3.9978 4.1058 4.1881 4.2926 4.5890 5.0453 5.2279 5.2361 5.2656 5.3054 5.3295 5.3431 5.3798 5.3953 5.5463 5.6854 5.8110 5.8654 5.9336 5.9760 6.0033 6.0170 6.0375 6.0609 6.1962 6.2099 6.2744 6.2837 6.4002 6.4932 6.5301 6.5920 6.8259 6.8845 7.0152 7.0504 7.0545 7.1324 7.1578 7.1737 7.2255 7.2599 7.2729 the Fermi energy is 2.7471 ev ! total energy = -16707.46250267 Ry total all-electron energy = -678114.522187 Ry estimated scf accuracy < 0.00000089 Ry smearing contrib. (-TS) = -0.00000000 Ry internal energy E=F+TS = -16707.46250267 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -989.46396974 Ry hartree contribution = 691.02982879 Ry xc contribution = -795.12402604 Ry ewald contribution = -1195.29108117 Ry DFT-D3 Dispersion = -0.63369078 Ry Hubbard energy = -0.06888353 Ry one-center paw contrib. = -14417.91068020 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.09 Bohr mag/cell convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 5 force = 0.00030088 -0.00153367 0.00089938 atom 2 type 4 force = 0.00227916 -0.00021483 -0.00040124 atom 3 type 4 force = 0.00084220 0.00112911 -0.00055856 atom 4 type 4 force = -0.00147926 0.00030340 0.00647730 atom 5 type 1 force = -0.00272642 -0.00151196 -0.00090226 atom 6 type 2 force = 0.00214641 0.00068145 0.00269011 atom 7 type 3 force = 0.00175482 -0.00109835 -0.00192482 atom 8 type 3 force = -0.00145388 0.00044299 -0.00050722 atom 9 type 3 force = 0.00042965 -0.00020838 -0.00173926 atom 10 type 2 force = 0.00094678 0.00065290 -0.00063600 atom 11 type 3 force = -0.00094454 0.00068515 0.00086336 atom 12 type 3 force = -0.00120714 -0.00126276 -0.00088062 atom 13 type 5 force = -0.00008543 -0.00013592 -0.00082404 atom 14 type 4 force = -0.00286340 -0.00043415 -0.00012988 atom 15 type 4 force = -0.00067828 0.00388604 0.00069758 atom 16 type 4 force = 0.00125185 0.00073053 0.00656237 atom 17 type 1 force = -0.00080687 -0.00720423 -0.00142851 atom 18 type 2 force = 0.00032219 0.00571191 0.00122437 atom 19 type 3 force = 0.00113662 0.00147894 -0.00164053 atom 20 type 3 force = -0.00130361 -0.00024944 -0.00086256 atom 21 type 3 force = 0.00213792 -0.00336698 -0.00031722 atom 22 type 2 force = 0.00133638 0.00466534 0.00109724 atom 23 type 3 force = -0.00053891 -0.00072247 -0.00123029 atom 24 type 3 force = -0.00172399 -0.00175716 -0.00102662 atom 25 type 5 force = 0.00023303 -0.00189520 0.00110048 atom 26 type 4 force = 0.00209768 0.00001588 -0.00032886 atom 27 type 4 force = 0.00091003 -0.00137690 -0.00055299 atom 28 type 4 force = 0.00092884 -0.00053164 0.00220509 atom 29 type 1 force = -0.00884802 0.00058389 -0.00050105 atom 30 type 2 force = 0.00659640 -0.00310406 0.00732358 atom 31 type 3 force = 0.00163839 -0.00053246 -0.00187694 atom 32 type 3 force = -0.00064125 0.00282022 -0.00344045 atom 33 type 3 force = -0.00003468 -0.00040227 -0.00347123 atom 34 type 2 force = 0.00420197 0.00029377 -0.00109982 atom 35 type 3 force = -0.00198458 0.00244344 0.00089846 atom 36 type 3 force = -0.00099020 -0.00063208 -0.00106667 atom 37 type 5 force = -0.00002044 0.00027003 -0.00052254 atom 38 type 4 force = -0.00270188 -0.00034498 -0.00010382 atom 39 type 4 force = -0.00077332 0.00165420 0.00066159 atom 40 type 4 force = -0.00032891 -0.00289774 0.00386585 atom 41 type 1 force = 0.00291724 -0.00183277 -0.00347572 atom 42 type 2 force = -0.00144664 0.00416141 0.00084419 atom 43 type 3 force = 0.00125028 0.00161247 0.00032736 atom 44 type 3 force = -0.00102794 0.00119565 -0.00053693 atom 45 type 3 force = 0.00236181 -0.00153845 -0.00147042 atom 46 type 2 force = -0.00048856 0.00139489 0.00075872 atom 47 type 3 force = -0.00014732 0.00143034 -0.00362432 atom 48 type 3 force = -0.00171413 -0.00086860 -0.00311993 atom 49 type 5 force = -0.01198352 -0.02144203 0.00124011 atom 50 type 4 force = 0.00463716 -0.00144764 -0.00043379 atom 51 type 4 force = -0.00092052 0.00696853 -0.00096298 atom 52 type 4 force = -0.00048925 0.00018944 -0.00555684 atom 53 type 1 force = -0.00260015 -0.00151238 -0.00001902 atom 54 type 2 force = 0.00203265 0.00062662 0.00072195 atom 55 type 3 force = 0.00176234 -0.00108540 -0.00074372 atom 56 type 3 force = -0.00136203 0.00062060 0.00129134 atom 57 type 3 force = 0.00044444 -0.00019784 -0.00017296 atom 58 type 2 force = 0.00082496 0.00051504 -0.00251540 atom 59 type 3 force = -0.00092010 0.00087606 0.00251332 atom 60 type 3 force = -0.00118321 -0.00125601 0.00065961 atom 61 type 5 force = 0.01495486 -0.00062042 0.00005887 atom 62 type 4 force = -0.00409666 -0.00026544 -0.00011134 atom 63 type 4 force = 0.00082060 0.00832381 0.00052443 atom 64 type 4 force = 0.00056434 0.00006555 -0.00638939 atom 65 type 1 force = -0.00077749 -0.00645581 0.00014710 atom 66 type 2 force = 0.00059000 0.00524564 -0.00110439 atom 67 type 3 force = 0.00111421 0.00149127 0.00248062 atom 68 type 3 force = -0.00155167 -0.00022479 0.00140301 atom 69 type 3 force = 0.00202971 -0.00319949 0.00162712 atom 70 type 2 force = 0.00119487 0.00421915 -0.00155978 atom 71 type 3 force = -0.00044733 -0.00065782 0.00120841 atom 72 type 3 force = -0.00170854 -0.00162487 0.00096153 atom 73 type 5 force = -0.00014891 0.01148237 0.00084126 atom 74 type 4 force = -0.00526125 0.00159380 -0.00037224 atom 75 type 4 force = 0.00683131 -0.00102350 -0.00077244 atom 76 type 4 force = 0.00100833 -0.00053969 -0.00186807 atom 77 type 1 force = -0.00826352 0.00051349 -0.00009581 atom 78 type 2 force = 0.00583713 -0.00290431 -0.00325962 atom 79 type 3 force = 0.00162897 -0.00052701 -0.00085149 atom 80 type 3 force = -0.00061836 0.00276354 0.00413795 atom 81 type 3 force = 0.00021082 -0.00024657 0.00130890 atom 82 type 2 force = 0.00379516 0.00017150 -0.00242954 atom 83 type 3 force = -0.00186087 0.00247675 0.00254828 atom 84 type 3 force = -0.00099143 -0.00067559 0.00088441 atom 85 type 5 force = 0.00001921 -0.00034495 -0.00042768 atom 86 type 4 force = 0.00317831 -0.01167573 -0.00038433 atom 87 type 4 force = -0.01169983 0.00465381 -0.00197337 atom 88 type 4 force = -0.00042231 -0.00241579 -0.00372008 atom 89 type 1 force = 0.00201495 -0.00204360 0.00231057 atom 90 type 2 force = -0.00067412 0.00390005 -0.00107316 atom 91 type 3 force = 0.00122507 0.00160726 0.00081812 atom 92 type 3 force = -0.00127965 0.00106247 0.00106803 atom 93 type 3 force = 0.00200860 -0.00177287 0.00247634 atom 94 type 2 force = 0.00104652 0.00200809 0.00083089 atom 95 type 3 force = 0.00009849 0.00112569 0.00366989 atom 96 type 3 force = -0.00167318 -0.00092750 0.00276967 The non-local contrib. to forces atom 1 type 5 force = 0.00372969 0.06938735 -0.00488348 atom 2 type 4 force = 0.00201942 -0.01319106 -0.00212161 atom 3 type 4 force = 0.00659629 0.02233666 -0.00169054 atom 4 type 4 force = -0.00395231 -0.00739873 0.01234608 atom 5 type 1 force = -0.00373683 -0.32297950 0.01842911 atom 6 type 2 force = -0.26011462 0.13337340 0.03529565 atom 7 type 3 force = -0.00067501 -0.08230689 0.00263522 atom 8 type 3 force = -0.08309972 -0.05368601 0.00232649 atom 9 type 3 force = -0.01063240 0.09757605 -0.00443407 atom 10 type 2 force = 0.27535312 0.11868059 -0.08368966 atom 11 type 3 force = 0.08090887 -0.05652307 0.00778198 atom 12 type 3 force = 0.01397613 0.09737405 -0.00202561 atom 13 type 5 force = -0.00321384 -0.03934848 0.00206449 atom 14 type 4 force = -0.00335600 -0.01344329 0.00098855 atom 15 type 4 force = -0.00429563 -0.02550367 -0.00183141 atom 16 type 4 force = 0.00477767 0.00427914 0.02009575 atom 17 type 1 force = -0.00531721 -0.31135223 0.00360320 atom 18 type 2 force = -0.27570459 0.14192457 -0.00684014 atom 19 type 3 force = -0.00013030 -0.08240735 0.00157228 atom 20 type 3 force = -0.08257234 -0.05421453 -0.00025179 atom 21 type 3 force = -0.01120480 0.09800882 -0.00036259 atom 22 type 2 force = 0.27149054 0.13388336 0.02141981 atom 23 type 3 force = 0.08142086 -0.05612791 0.00180282 atom 24 type 3 force = 0.01246455 0.09771970 -0.00132037 atom 25 type 5 force = 0.00317657 0.06883641 -0.00496853 atom 26 type 4 force = 0.00159478 -0.01247780 -0.00180704 atom 27 type 4 force = 0.00703732 0.01798910 -0.00167111 atom 28 type 4 force = 0.00387359 -0.00929624 0.00421396 atom 29 type 1 force = -0.00146994 -0.33552069 0.01881895 atom 30 type 2 force = -0.25087208 0.12487925 0.05723016 atom 31 type 3 force = -0.00059322 -0.08257727 0.00261388 atom 32 type 3 force = -0.08290190 -0.05379909 0.00262946 atom 33 type 3 force = -0.01056676 0.09748509 -0.00426516 atom 34 type 2 force = 0.28488438 0.10777346 -0.08339672 atom 35 type 3 force = 0.08095512 -0.05665694 0.00778172 atom 36 type 3 force = 0.01403191 0.09731748 -0.00199392 atom 37 type 5 force = -0.00285016 -0.03916901 0.00232307 atom 38 type 4 force = -0.00306409 -0.01385814 0.00107281 atom 39 type 4 force = -0.00472583 -0.02921037 -0.00192972 atom 40 type 4 force = -0.00119517 -0.00750616 0.01342379 atom 41 type 1 force = -0.00771395 -0.33912134 0.00284703 atom 42 type 2 force = -0.27855199 0.12412870 -0.00568053 atom 43 type 3 force = -0.00019889 -0.08295497 0.00106246 atom 44 type 3 force = -0.08252739 -0.05440211 -0.00029107 atom 45 type 3 force = -0.01125673 0.09779318 -0.00023966 atom 46 type 2 force = 0.26176308 0.11979814 0.03198848 atom 47 type 3 force = 0.08119199 -0.05631554 0.00198427 atom 48 type 3 force = 0.01240476 0.09752825 -0.00112219 atom 49 type 5 force = 0.00206633 0.03931588 -0.00212497 atom 50 type 4 force = 0.00573112 -0.01746278 -0.00239274 atom 51 type 4 force = 0.00092791 0.02965586 -0.00313089 atom 52 type 4 force = -0.00094990 -0.00760346 -0.01250918 atom 53 type 1 force = -0.00399822 -0.32266472 0.01798714 atom 54 type 2 force = -0.26084338 0.13321954 0.02240745 atom 55 type 3 force = -0.00068111 -0.08230879 0.00232487 atom 56 type 3 force = -0.08310465 -0.05369185 0.00214242 atom 57 type 3 force = -0.01064021 0.09757727 -0.00457709 atom 58 type 2 force = 0.27482455 0.11857264 -0.09612903 atom 59 type 3 force = 0.08090488 -0.05653141 0.00761451 atom 60 type 3 force = 0.01397153 0.09737459 -0.00216662 atom 61 type 5 force = 0.10059296 -0.04053513 0.00507507 atom 62 type 4 force = -0.00736019 -0.01563392 0.00125803 atom 63 type 4 force = 0.00548052 -0.01759040 -0.00306757 atom 64 type 4 force = 0.00275725 0.00327773 -0.01121801 atom 65 type 1 force = -0.00537360 -0.31572790 0.00303199 atom 66 type 2 force = -0.27385016 0.14044687 -0.02341849 atom 67 type 3 force = -0.00012340 -0.08249536 0.00033108 atom 68 type 3 force = -0.08254430 -0.05423066 -0.00050064 atom 69 type 3 force = -0.01118694 0.09798999 -0.00048538 atom 70 type 2 force = 0.27043536 0.13246050 0.00354633 atom 71 type 3 force = 0.08140283 -0.05613945 0.00153542 atom 72 type 3 force = 0.01245265 0.09770355 -0.00144683 atom 73 type 5 force = 0.00992178 0.09147541 -0.00479390 atom 74 type 4 force = -0.01337365 -0.00226074 -0.00266790 atom 75 type 4 force = 0.01031003 0.01421949 -0.00307369 atom 76 type 4 force = 0.00421760 -0.00930092 -0.00549642 atom 77 type 1 force = -0.00188364 -0.33432519 0.01836228 atom 78 type 2 force = -0.25281786 0.12565377 0.00257305 atom 79 type 3 force = -0.00059849 -0.08256167 0.00235192 atom 80 type 3 force = -0.08293377 -0.05378831 0.00184843 atom 81 type 3 force = -0.01059545 0.09749939 -0.00470627 atom 82 type 2 force = 0.28362429 0.10860598 -0.09541893 atom 83 type 3 force = 0.08094895 -0.05665232 0.00763283 atom 84 type 3 force = 0.01402300 0.09731902 -0.00219166 atom 85 type 5 force = -0.00255520 -0.03995281 0.00236169 atom 86 type 4 force = -0.05063752 -0.03089793 -0.00256940 atom 87 type 4 force = -0.00023361 -0.03477544 -0.00798068 atom 88 type 4 force = -0.00160551 -0.00662798 -0.00464181 atom 89 type 1 force = -0.00768376 -0.33756652 0.00432741 atom 90 type 2 force = -0.27628215 0.12603414 -0.02518369 atom 91 type 3 force = -0.00019158 -0.08292433 0.00072799 atom 92 type 3 force = -0.08251034 -0.05438511 -0.00047513 atom 93 type 3 force = -0.01121636 0.09782538 -0.00056677 atom 94 type 2 force = 0.26491789 0.12070467 -0.00140025 atom 95 type 3 force = 0.08124624 -0.05630610 0.00139883 atom 96 type 3 force = 0.01239193 0.09756348 -0.00160220 The ionic contribution to forces atom 1 type 5 force = -0.37436084 -0.80220682 0.26504448 atom 2 type 4 force = 0.08166744 0.30081270 0.03834120 atom 3 type 4 force = 0.07864938 -0.59131053 -0.01119220 atom 4 type 4 force = -0.00149830 0.23529670 0.20911883 atom 5 type 1 force = 0.07995300 4.11930339 -0.10514098 atom 6 type 2 force = 3.90056006 -2.06127919 -0.03753789 atom 7 type 3 force = 0.03191388 2.55280414 -0.06618488 atom 8 type 3 force = 2.39289240 1.35640095 -0.06246522 atom 9 type 3 force = 0.34825512 -2.92651362 0.12560771 atom 10 type 2 force = -3.98049488 -2.00702696 0.41750237 atom 11 type 3 force = -2.32382078 1.41115982 -0.17537223 atom 12 type 3 force = -0.46591732 -2.92151681 0.08056463 atom 13 type 5 force = 0.42706568 0.33211618 0.05756138 atom 14 type 4 force = -0.09605977 0.36086024 0.16123515 atom 15 type 4 force = -0.08058029 0.88610150 0.19017556 atom 16 type 4 force = -0.10520533 -0.14436414 -0.06632034 atom 17 type 1 force = -0.00525319 4.30362632 0.16010040 atom 18 type 2 force = 3.94356647 -1.90344552 0.27767364 atom 19 type 3 force = -0.00129923 2.57036200 0.04890069 atom 20 type 3 force = 2.37251909 1.36841857 0.05967634 atom 21 type 3 force = 0.39110341 -2.89606901 0.01790717 atom 22 type 2 force = -3.96344039 -1.79684172 -0.02888232 atom 23 type 3 force = -2.34996674 1.44049613 -0.03972580 atom 24 type 3 force = -0.42459168 -2.88341775 0.01902014 atom 25 type 5 force = -0.41456130 -0.41213612 0.23659623 atom 26 type 4 force = 0.07345822 0.20822930 0.04402049 atom 27 type 4 force = 0.17804157 -0.67546621 -0.01013956 atom 28 type 4 force = 0.22295219 0.62350485 -0.02524406 atom 29 type 1 force = 0.14257712 4.07546992 -0.05780532 atom 30 type 2 force = 3.88156463 -2.12007382 0.11549272 atom 31 type 3 force = 0.04335593 2.54771432 -0.06142611 atom 32 type 3 force = 2.35742771 1.34149146 -0.03412893 atom 33 type 3 force = 0.34324470 -2.93410574 0.15339957 atom 34 type 2 force = -3.84646483 -2.08649276 0.40931015 atom 35 type 3 force = -2.28686282 1.39910105 -0.19158487 atom 36 type 3 force = -0.44657615 -2.94492126 0.08140935 atom 37 type 5 force = 0.49473073 0.69313138 0.02933415 atom 38 type 4 force = -0.08239618 0.04963605 0.18676029 atom 39 type 4 force = -0.19490532 0.81949256 0.22271709 atom 40 type 4 force = -0.27101613 0.20641887 -0.18665316 atom 41 type 1 force = 0.05152824 4.25036608 -0.50919267 atom 42 type 2 force = 4.25291281 -2.14668222 -0.33807064 atom 43 type 3 force = 0.00133429 2.60406175 -0.12102874 atom 44 type 3 force = 2.44099735 1.34440183 -0.02915776 atom 45 type 3 force = 0.44572236 -3.00295957 -0.07117576 atom 46 type 2 force = -4.20771467 -1.96351481 -0.83282004 atom 47 type 3 force = -2.43891904 1.43670634 -0.15227796 atom 48 type 3 force = -0.46685102 -2.98200037 -0.11945384 atom 49 type 5 force = -0.73905826 -2.03742899 -0.09314449 atom 50 type 4 force = 0.15225008 0.22466052 0.00011837 atom 51 type 4 force = -0.19803029 -0.29946103 -0.06546394 atom 52 type 4 force = 0.07328966 0.22285188 -0.14928697 atom 53 type 1 force = 0.07647990 4.11425997 -0.16825998 atom 54 type 2 force = 3.89155929 -2.06592197 -0.11373968 atom 55 type 3 force = 0.03054618 2.55078905 -0.08486342 atom 56 type 3 force = 2.39012207 1.35397906 -0.08448007 atom 57 type 3 force = 0.34645805 -2.92590626 0.11343422 atom 58 type 2 force = -3.97756720 -2.01259003 0.33180428 atom 59 type 3 force = -2.32245530 1.40961278 -0.20264363 atom 60 type 3 force = -0.46570653 -2.92199976 0.06780557 atom 61 type 5 force = -0.96681142 -0.56981944 -0.15546854 atom 62 type 4 force = 0.01450084 0.98463151 0.08867580 atom 63 type 4 force = 0.14937665 1.10760993 0.13913450 atom 64 type 4 force = -0.18224320 -0.22812348 -0.19978681 atom 65 type 1 force = -0.00219408 4.24648525 -0.31439388 atom 66 type 2 force = 3.96355365 -1.95205263 -0.09023449 atom 67 type 3 force = -0.00001248 2.55074473 -0.14447546 atom 68 type 3 force = 2.37949731 1.35920256 -0.01918306 atom 69 type 3 force = 0.39350070 -2.90106608 -0.01457616 atom 70 type 2 force = -3.97404866 -1.83606477 -0.36994967 atom 71 type 3 force = -2.35432963 1.43262661 -0.10850920 atom 72 type 3 force = -0.42521187 -2.88639019 -0.00965847 atom 73 type 5 force = -1.11652386 -0.09779784 0.04436182 atom 74 type 4 force = 0.13898509 0.29314749 -0.00949511 atom 75 type 4 force = 0.85071998 -0.65433730 -0.05990773 atom 76 type 4 force = 0.23171552 0.63158760 0.04776973 atom 77 type 1 force = 0.11245365 4.08345565 -0.20362506 atom 78 type 2 force = 3.80440968 -2.11629314 -0.21332413 atom 79 type 3 force = 0.03803187 2.55071544 -0.08817783 atom 80 type 3 force = 2.33860434 1.34776860 -0.09404950 atom 81 type 3 force = 0.32869462 -2.93950009 0.09736768 atom 82 type 2 force = -3.86068584 -2.08079441 0.34593129 atom 83 type 3 force = -2.28538485 1.40096441 -0.18585897 atom 84 type 3 force = -0.44824224 -2.94454313 0.06825683 atom 85 type 5 force = 0.77720860 1.06904232 -0.03209452 atom 86 type 4 force = 1.91691118 -1.25868326 0.02701913 atom 87 type 4 force = -1.18823689 1.16871176 -0.01788250 atom 88 type 4 force = -0.29387334 0.28565382 -0.10357799 atom 89 type 1 force = 0.09314528 4.28555936 0.35018204 atom 90 type 2 force = 4.28391108 -2.10565304 0.51766989 atom 91 type 3 force = 0.00940717 2.61235016 0.00874120 atom 92 type 3 force = 2.44479542 1.34924152 0.06550451 atom 93 type 3 force = 0.45427093 -2.98890013 0.08145790 atom 94 type 2 force = -4.14211835 -1.92035553 0.53881147 atom 95 type 3 force = -2.43065242 1.45040670 0.03586316 atom 96 type 3 force = -0.46024968 -2.97751562 0.15171341 The local contribution to forces atom 1 type 5 force = 0.37120880 0.73122040 -0.25908795 atom 2 type 4 force = -0.08133578 -0.28939405 -0.03691973 atom 3 type 4 force = -0.08354994 0.57268189 0.01210981 atom 4 type 4 force = 0.00360860 -0.22900058 -0.21338226 atom 5 type 1 force = -0.07937987 -3.80098661 0.08652787 atom 6 type 2 force = -3.64204715 1.93008385 0.00554402 atom 7 type 3 force = -0.02944592 -2.47222868 0.06166226 atom 8 type 3 force = -2.31138174 -1.30156211 0.05965042 atom 9 type 3 force = -0.33718078 2.82870770 -0.12289244 atom 10 type 2 force = 3.71027794 1.89027807 -0.33550105 atom 11 type 3 force = 2.24216508 -1.35325049 0.16848852 atom 12 type 3 force = 0.45085633 2.82283604 -0.07942902 atom 13 type 5 force = -0.42415207 -0.29277021 -0.06048247 atom 14 type 4 force = 0.09648441 -0.34928814 -0.16216890 atom 15 type 4 force = 0.08375496 -0.85924759 -0.18785434 atom 16 type 4 force = 0.10225255 0.14090206 0.05506868 atom 17 type 1 force = 0.00902989 -4.00297013 -0.16559792 atom 18 type 2 force = -3.67164334 1.76897909 -0.26963039 atom 19 type 3 force = 0.00258351 -2.48712229 -0.05207136 atom 20 type 3 force = -2.29142386 -1.31369724 -0.06026132 atom 21 type 3 force = -0.37771511 2.79460450 -0.01785891 atom 22 type 2 force = 3.69734210 1.66921488 0.00892014 atom 23 type 3 force = 2.26824917 -1.38433632 0.03673635 atom 24 type 3 force = 0.41046723 2.78390989 -0.01869819 atom 25 type 5 force = 0.41191836 0.34173196 -0.23036844 atom 26 type 4 force = -0.07248761 -0.19724516 -0.04280625 atom 27 type 4 force = -0.18320122 0.65806019 0.01104694 atom 28 type 4 force = -0.22530937 -0.61629495 0.02353047 atom 29 type 1 force = -0.15047878 -3.74288802 0.03922125 atom 30 type 2 force = -3.62782639 1.99320964 -0.16447927 atom 31 type 3 force = -0.04108851 -2.46633200 0.05699971 atom 32 type 3 force = -2.27532759 -1.28420718 0.02811499 atom 33 type 3 force = -0.33273127 2.83614815 -0.15260310 atom 34 type 2 force = 3.57006618 1.97989177 -0.32803913 atom 35 type 3 force = 2.20414565 -1.33935071 0.18472598 atom 36 type 3 force = 0.43167877 2.84692251 -0.08047413 atom 37 type 5 force = -0.49213175 -0.65383233 -0.03220091 atom 38 type 4 force = 0.08227863 -0.03778650 -0.18771084 atom 39 type 4 force = 0.19829457 -0.79266393 -0.22032686 atom 40 type 4 force = 0.27169310 -0.20278518 0.17892885 atom 41 type 1 force = -0.04156464 -3.91713021 0.50230563 atom 42 type 2 force = -3.97971641 2.02786795 0.34435063 atom 43 type 3 force = 0.00016303 -2.52007434 0.12018901 atom 44 type 3 force = -2.35957793 -1.28810481 0.02880685 atom 45 type 3 force = -0.43199746 2.90344838 0.06988849 atom 46 type 2 force = 3.94930673 1.84615527 0.80198682 atom 47 type 3 force = 2.35772511 -1.37823526 0.14658138 atom 48 type 3 force = 0.45277217 2.88346170 0.11736751 atom 49 type 5 force = 0.72438253 1.97530420 0.09677058 atom 50 type 4 force = -0.15222857 -0.21075223 0.00147756 atom 51 type 4 force = 0.19627269 0.28071527 0.06723286 atom 52 type 4 force = -0.07286065 -0.21649434 0.15454637 atom 53 type 1 force = -0.07558043 -3.79624601 0.15094802 atom 54 type 2 force = -3.63246705 1.93483175 0.09233163 atom 55 type 3 force = -0.02806953 -2.47019737 0.08181601 atom 56 type 3 force = -2.30851084 -1.29895137 0.08361981 atom 57 type 3 force = -0.33536490 2.82810310 -0.10905536 atom 58 type 2 force = 3.70772635 1.89581233 -0.23944321 atom 59 type 3 force = 2.24083426 -1.35150869 0.19756354 atom 60 type 3 force = 0.45067186 2.82333562 -0.06498195 atom 61 type 5 force = 0.88355533 0.61031205 0.15056898 atom 62 type 4 force = -0.01259669 -0.97076998 -0.08985815 atom 63 type 4 force = -0.15315151 -1.08370506 -0.13596178 atom 64 type 4 force = 0.18036801 0.22486086 0.20324113 atom 65 type 1 force = 0.00612256 -3.94076699 0.31101218 atom 66 type 2 force = -3.69315109 1.81855318 0.11220915 atom 67 type 3 force = 0.00127320 -2.46742041 0.14657974 atom 68 type 3 force = -2.29867375 -1.30446179 0.02101421 atom 69 type 3 force = -0.38023399 2.79979247 0.01668937 atom 70 type 2 force = 3.70886310 1.70938878 0.36475940 atom 71 type 3 force = 2.27270738 -1.37639256 0.10812259 atom 72 type 3 force = 0.41111712 2.78701684 0.01204438 atom 73 type 5 force = 1.10655912 0.02016803 -0.03862181 atom 74 type 4 force = -0.13299575 -0.28964754 0.01140783 atom 75 type 4 force = -0.85351493 0.63962530 0.06180462 atom 76 type 4 force = -0.23429485 -0.62438100 -0.04457251 atom 77 type 1 force = -0.11940831 -3.75211276 0.18586837 atom 78 type 2 force = -3.54953771 1.98886450 0.20750778 atom 79 type 3 force = -0.03577630 -2.46934016 0.08497300 atom 80 type 3 force = -2.25646018 -1.29054749 0.09630744 atom 81 type 3 force = -0.31791180 2.84167787 -0.09136176 atom 82 type 2 force = 3.58508577 1.97324798 -0.25418982 atom 83 type 3 force = 2.20280118 -1.34118976 0.18080943 atom 84 type 3 force = 0.43334901 2.84650343 -0.06520062 atom 85 type 5 force = -0.77434598 -1.02938647 0.02926500 atom 86 type 4 force = -1.86956983 1.27690176 -0.02497811 atom 87 type 4 force = 1.18185598 -1.13404146 0.02293508 atom 88 type 4 force = 0.29481871 -0.28236260 0.10355214 atom 89 type 1 force = -0.08404575 -3.95404842 -0.35237905 atom 90 type 2 force = -4.01215122 1.98472613 -0.49371330 atom 91 type 3 force = -0.00792567 -2.52839131 -0.00855796 atom 92 type 3 force = -2.36364825 -1.29309318 -0.06391383 atom 93 type 3 force = -0.44093916 2.88912978 -0.07837421 atom 94 type 2 force = 3.88209339 1.80273760 -0.53670357 atom 95 type 3 force = 2.34962541 -1.39224817 -0.03360081 atom 96 type 3 force = 0.44623054 2.87887061 -0.14725683 The core correction contribution to forces atom 1 type 5 force = -0.00009044 -0.00060322 -0.00004172 atom 2 type 4 force = -0.00028471 0.00170661 0.00028092 atom 3 type 4 force = -0.00086316 -0.00280252 0.00027899 atom 4 type 4 force = 0.00046254 0.00088301 -0.00151958 atom 5 type 1 force = 0.00055163 0.00303695 -0.00067795 atom 6 type 2 force = 0.00303342 -0.00119866 -0.00051721 atom 7 type 3 force = 0.00000000 0.00000000 0.00000000 atom 8 type 3 force = 0.00000000 0.00000000 0.00000000 atom 9 type 3 force = 0.00000000 0.00000000 0.00000000 atom 10 type 2 force = -0.00328461 -0.00102388 0.00104962 atom 11 type 3 force = 0.00000000 0.00000000 0.00000000 atom 12 type 3 force = 0.00000000 0.00000000 0.00000000 atom 13 type 5 force = 0.00008187 0.00032044 0.00003218 atom 14 type 4 force = 0.00045596 0.00174846 -0.00017495 atom 15 type 4 force = 0.00055946 0.00323415 0.00022383 atom 16 type 4 force = -0.00059110 -0.00060152 -0.00249056 atom 17 type 1 force = 0.00069648 0.00338497 0.00053478 atom 18 type 2 force = 0.00325706 -0.00140996 0.00006046 atom 19 type 3 force = 0.00000000 0.00000000 0.00000000 atom 20 type 3 force = 0.00000000 0.00000000 0.00000000 atom 21 type 3 force = 0.00000000 0.00000000 0.00000000 atom 22 type 2 force = -0.00324328 -0.00123982 -0.00022359 atom 23 type 3 force = 0.00000000 0.00000000 0.00000000 atom 24 type 3 force = 0.00000000 0.00000000 0.00000000 atom 25 type 5 force = -0.00007056 -0.00058047 -0.00005593 atom 26 type 4 force = -0.00022201 0.00161965 0.00023984 atom 27 type 4 force = -0.00091545 -0.00225593 0.00027742 atom 28 type 4 force = -0.00051362 0.00113438 -0.00051946 atom 29 type 1 force = 0.00048555 0.00324311 -0.00067683 atom 30 type 2 force = 0.00289294 -0.00106709 -0.00084606 atom 31 type 3 force = 0.00000000 0.00000000 0.00000000 atom 32 type 3 force = 0.00000000 0.00000000 0.00000000 atom 33 type 3 force = 0.00000000 0.00000000 0.00000000 atom 34 type 2 force = -0.00344784 -0.00083666 0.00105065 atom 35 type 3 force = 0.00000000 0.00000000 0.00000000 atom 36 type 3 force = 0.00000000 0.00000000 0.00000000 atom 37 type 5 force = 0.00006972 0.00029991 0.00000593 atom 38 type 4 force = 0.00041091 0.00179925 -0.00018559 atom 39 type 4 force = 0.00060869 0.00367854 0.00023689 atom 40 type 4 force = 0.00015345 0.00089655 -0.00163695 atom 41 type 1 force = 0.00074840 0.00382074 0.00039230 atom 42 type 2 force = 0.00329452 -0.00110734 0.00007012 atom 43 type 3 force = 0.00000000 0.00000000 0.00000000 atom 44 type 3 force = 0.00000000 0.00000000 0.00000000 atom 45 type 3 force = 0.00000000 0.00000000 0.00000000 atom 46 type 2 force = -0.00309954 -0.00101176 -0.00037415 atom 47 type 3 force = 0.00000000 0.00000000 0.00000000 atom 48 type 3 force = 0.00000000 0.00000000 0.00000000 atom 49 type 5 force = 0.00085891 0.00116537 -0.00012372 atom 50 type 4 force = -0.00073942 0.00223322 0.00031387 atom 51 type 4 force = -0.00017627 -0.00371205 0.00046066 atom 52 type 4 force = 0.00008383 0.00090842 0.00154313 atom 53 type 1 force = 0.00055673 0.00302734 -0.00072120 atom 54 type 2 force = 0.00304964 -0.00119890 -0.00034036 atom 55 type 3 force = 0.00000000 0.00000000 0.00000000 atom 56 type 3 force = 0.00000000 0.00000000 0.00000000 atom 57 type 3 force = 0.00000000 0.00000000 0.00000000 atom 58 type 2 force = -0.00327868 -0.00102528 0.00122774 atom 59 type 3 force = 0.00000000 0.00000000 0.00000000 atom 60 type 3 force = 0.00000000 0.00000000 0.00000000 atom 61 type 5 force = -0.00274118 0.00036407 -0.00010639 atom 62 type 4 force = 0.00096804 0.00199628 -0.00021148 atom 63 type 4 force = -0.00069466 0.00225474 0.00037865 atom 64 type 4 force = -0.00033726 -0.00046995 0.00142118 atom 65 type 1 force = 0.00069814 0.00343234 0.00043332 atom 66 type 2 force = 0.00322363 -0.00138601 0.00028674 atom 67 type 3 force = 0.00000000 0.00000000 0.00000000 atom 68 type 3 force = 0.00000000 0.00000000 0.00000000 atom 69 type 3 force = 0.00000000 0.00000000 0.00000000 atom 70 type 2 force = -0.00322376 -0.00121518 0.00001133 atom 71 type 3 force = 0.00000000 0.00000000 0.00000000 atom 72 type 3 force = 0.00000000 0.00000000 0.00000000 atom 73 type 5 force = -0.00024127 -0.00218238 -0.00003892 atom 74 type 4 force = 0.00192214 0.00031352 0.00034599 atom 75 type 4 force = -0.00139239 -0.00178945 0.00045413 atom 76 type 4 force = -0.00055684 0.00113503 0.00068203 atom 77 type 1 force = 0.00049546 0.00321177 -0.00073826 atom 78 type 2 force = 0.00292541 -0.00108449 -0.00004534 atom 79 type 3 force = 0.00000000 0.00000000 0.00000000 atom 80 type 3 force = 0.00000000 0.00000000 0.00000000 atom 81 type 3 force = 0.00000000 0.00000000 0.00000000 atom 82 type 2 force = -0.00342044 -0.00085237 0.00119966 atom 83 type 3 force = 0.00000000 0.00000000 0.00000000 atom 84 type 3 force = 0.00000000 0.00000000 0.00000000 atom 85 type 5 force = 0.00005485 0.00037041 0.00000011 atom 86 type 4 force = 0.00692490 0.00295175 0.00027182 atom 87 type 4 force = -0.00131921 0.00478075 0.00106980 atom 88 type 4 force = 0.00020679 0.00078215 0.00057415 atom 89 type 1 force = 0.00074262 0.00379637 0.00035217 atom 90 type 2 force = 0.00325803 -0.00114785 0.00029975 atom 91 type 3 force = 0.00000000 0.00000000 0.00000000 atom 92 type 3 force = 0.00000000 0.00000000 0.00000000 atom 93 type 3 force = 0.00000000 0.00000000 0.00000000 atom 94 type 2 force = -0.00314509 -0.00103684 0.00002319 atom 95 type 3 force = 0.00000000 0.00000000 0.00000000 atom 96 type 3 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 5 force = -0.00000010 -0.00000016 -0.00000003 atom 2 type 4 force = -0.00000001 0.00000000 0.00000001 atom 3 type 4 force = -0.00000000 -0.00000001 -0.00000001 atom 4 type 4 force = -0.00002304 0.00000564 0.00000372 atom 5 type 1 force = -0.00000010 -0.00000022 0.00000014 atom 6 type 2 force = -0.00000000 0.00000037 0.00000000 atom 7 type 3 force = 0.00000025 -0.00000024 -0.00000020 atom 8 type 3 force = -0.00000009 0.00000003 -0.00000009 atom 9 type 3 force = -0.00000042 0.00000026 -0.00000057 atom 10 type 2 force = 0.00000013 -0.00000003 0.00000030 atom 11 type 3 force = 0.00000003 -0.00000045 -0.00000038 atom 12 type 3 force = -0.00000001 -0.00000001 0.00000001 atom 13 type 5 force = -0.00000003 -0.00000007 -0.00000002 atom 14 type 4 force = 0.00000002 -0.00000002 -0.00000001 atom 15 type 4 force = -0.00000002 -0.00000003 0.00000000 atom 16 type 4 force = -0.00000191 0.00000120 -0.00000012 atom 17 type 1 force = 0.00000002 -0.00000221 -0.00000063 atom 18 type 2 force = 0.00000016 0.00000018 0.00000006 atom 19 type 3 force = 0.00000138 -0.00000284 -0.00000343 atom 20 type 3 force = -0.00000001 0.00000007 -0.00000001 atom 21 type 3 force = -0.00000000 0.00000002 0.00000002 atom 22 type 2 force = -0.00000000 0.00000060 0.00000014 atom 23 type 3 force = -0.00000001 0.00000005 0.00000009 atom 24 type 3 force = 0.00000060 0.00000044 -0.00000038 atom 25 type 5 force = 0.00000019 -0.00000003 0.00000013 atom 26 type 4 force = -0.00000005 0.00000003 0.00000000 atom 27 type 4 force = -0.00000016 -0.00000009 0.00000004 atom 28 type 4 force = 0.00000007 0.00000002 0.00000001 atom 29 type 1 force = 0.00000274 0.00000054 0.00000369 atom 30 type 2 force = 0.00000472 0.00000141 0.00001132 atom 31 type 3 force = 0.00000005 0.00000012 0.00000013 atom 32 type 3 force = -0.00000315 0.00000340 -0.00000484 atom 33 type 3 force = -0.00000161 -0.00000062 -0.00000132 atom 34 type 2 force = 0.00000040 0.00000065 -0.00000089 atom 35 type 3 force = 0.00000000 0.00000000 -0.00000010 atom 36 type 3 force = 0.00000007 0.00000049 -0.00000044 atom 37 type 5 force = -0.00000000 0.00000001 0.00000000 atom 38 type 4 force = -0.00000000 -0.00000009 0.00000004 atom 39 type 4 force = -0.00000019 -0.00000018 -0.00000006 atom 40 type 4 force = -0.00000252 -0.00001218 0.00000293 atom 41 type 1 force = -0.00000359 -0.00000198 -0.00000165 atom 42 type 2 force = -0.00000332 0.00000111 0.00000301 atom 43 type 3 force = 0.00000087 0.00000026 0.00000019 atom 44 type 3 force = 0.00000010 0.00000014 -0.00000021 atom 45 type 3 force = 0.00000149 0.00000160 -0.00000231 atom 46 type 2 force = -0.00000928 0.00000593 -0.00000560 atom 47 type 3 force = -0.00000051 -0.00000145 0.00000397 atom 48 type 3 force = -0.00000026 -0.00000033 0.00000026 atom 49 type 5 force = -0.00041034 -0.00052734 -0.00002546 atom 50 type 4 force = 0.00001722 -0.00003988 0.00000129 atom 51 type 4 force = -0.00003277 -0.00002893 0.00000060 atom 52 type 4 force = -0.00002226 0.00000552 -0.00000195 atom 53 type 1 force = -0.00000007 -0.00000026 -0.00000011 atom 54 type 2 force = -0.00000001 0.00000031 -0.00000000 atom 55 type 3 force = 0.00000030 -0.00000028 0.00000021 atom 56 type 3 force = -0.00000008 0.00000003 0.00000006 atom 57 type 3 force = -0.00000035 0.00000019 0.00000038 atom 58 type 2 force = 0.00000021 -0.00000009 -0.00000025 atom 59 type 3 force = 0.00000002 -0.00000059 0.00000052 atom 60 type 3 force = -0.00000001 -0.00000001 -0.00000001 atom 61 type 5 force = 0.00013094 -0.00000879 0.00000127 atom 62 type 4 force = 0.00000079 -0.00004476 0.00000151 atom 63 type 4 force = -0.00000643 0.00011071 0.00000606 atom 64 type 4 force = -0.00000178 0.00000105 -0.00000156 atom 65 type 1 force = -0.00000001 -0.00000200 0.00000059 atom 66 type 2 force = 0.00000012 0.00000015 -0.00000004 atom 67 type 3 force = 0.00000128 -0.00000256 0.00000307 atom 68 type 3 force = -0.00000000 0.00000007 -0.00000000 atom 69 type 3 force = -0.00000000 0.00000002 -0.00000002 atom 70 type 2 force = 0.00000001 0.00000063 -0.00000014 atom 71 type 3 force = -0.00000003 0.00000003 -0.00000005 atom 72 type 3 force = 0.00000057 0.00000045 0.00000040 atom 73 type 5 force = 0.00008802 -0.00000153 -0.00000122 atom 74 type 4 force = 0.00012038 0.00005592 0.00000030 atom 75 type 4 force = -0.00002625 -0.00005279 -0.00000163 atom 76 type 4 force = 0.00000007 0.00000001 -0.00000001 atom 77 type 1 force = 0.00000426 0.00000083 -0.00000541 atom 78 type 2 force = 0.00000760 0.00000160 -0.00001727 atom 79 type 3 force = 0.00000007 0.00000019 -0.00000020 atom 80 type 3 force = -0.00000556 0.00000540 0.00000710 atom 81 type 3 force = -0.00000161 -0.00000060 0.00000099 atom 82 type 2 force = 0.00000064 0.00000078 0.00000106 atom 83 type 3 force = -0.00000002 0.00000002 0.00000014 atom 84 type 3 force = 0.00000008 0.00000044 0.00000043 atom 85 type 5 force = 0.00000041 0.00000107 0.00000002 atom 86 type 4 force = 0.00070255 -0.00273803 -0.00011162 atom 87 type 4 force = -0.00332218 -0.00005165 0.00001264 atom 88 type 4 force = -0.00000366 -0.00001981 -0.00001525 atom 89 type 1 force = -0.00000437 -0.00000229 -0.00000075 atom 90 type 2 force = -0.00000315 0.00000059 -0.00000325 atom 91 type 3 force = 0.00000102 0.00000015 -0.00000025 atom 92 type 3 force = 0.00000012 0.00000011 0.00000021 atom 93 type 3 force = 0.00000104 0.00000100 0.00000153 atom 94 type 2 force = -0.00001164 0.00000987 0.00000419 atom 95 type 3 force = -0.00000017 -0.00000202 -0.00000446 atom 96 type 3 force = -0.00000039 0.00000044 0.00000217 The SCF correction term to forces atom 1 type 5 force = 0.00000000 0.00000000 0.00000000 atom 2 type 4 force = 0.00000000 0.00000000 0.00000000 atom 3 type 4 force = 0.00000000 0.00000000 0.00000000 atom 4 type 4 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 atom 7 type 3 force = 0.00000000 0.00000000 0.00000000 atom 8 type 3 force = 0.00000000 0.00000000 0.00000000 atom 9 type 3 force = 0.00000000 0.00000000 0.00000000 atom 10 type 2 force = 0.00000000 0.00000000 0.00000000 atom 11 type 3 force = 0.00000000 0.00000000 0.00000000 atom 12 type 3 force = 0.00000000 0.00000000 0.00000000 atom 13 type 5 force = 0.00000000 0.00000000 0.00000000 atom 14 type 4 force = 0.00000000 0.00000000 0.00000000 atom 15 type 4 force = 0.00000000 0.00000000 0.00000000 atom 16 type 4 force = 0.00000000 0.00000000 0.00000000 atom 17 type 1 force = 0.00000000 0.00000000 0.00000000 atom 18 type 2 force = 0.00000000 0.00000000 0.00000000 atom 19 type 3 force = 0.00000000 0.00000000 0.00000000 atom 20 type 3 force = 0.00000000 0.00000000 0.00000000 atom 21 type 3 force = 0.00000000 0.00000000 0.00000000 atom 22 type 2 force = 0.00000000 0.00000000 0.00000000 atom 23 type 3 force = 0.00000000 0.00000000 0.00000000 atom 24 type 3 force = 0.00000000 0.00000000 0.00000000 atom 25 type 5 force = 0.00000000 0.00000000 0.00000000 atom 26 type 4 force = 0.00000000 0.00000000 0.00000000 atom 27 type 4 force = 0.00000000 0.00000000 0.00000000 atom 28 type 4 force = 0.00000000 0.00000000 0.00000000 atom 29 type 1 force = 0.00000000 0.00000000 0.00000000 atom 30 type 2 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00000000 0.00000000 0.00000000 atom 32 type 3 force = 0.00000000 0.00000000 0.00000000 atom 33 type 3 force = 0.00000000 0.00000000 0.00000000 atom 34 type 2 force = 0.00000000 0.00000000 0.00000000 atom 35 type 3 force = 0.00000000 0.00000000 0.00000000 atom 36 type 3 force = 0.00000000 0.00000000 0.00000000 atom 37 type 5 force = 0.00000000 0.00000000 0.00000000 atom 38 type 4 force = 0.00000000 0.00000000 0.00000000 atom 39 type 4 force = 0.00000000 0.00000000 0.00000000 atom 40 type 4 force = 0.00000000 0.00000000 0.00000000 atom 41 type 1 force = 0.00000000 0.00000000 0.00000000 atom 42 type 2 force = 0.00000000 0.00000000 0.00000000 atom 43 type 3 force = 0.00000000 0.00000000 0.00000000 atom 44 type 3 force = 0.00000000 0.00000000 0.00000000 atom 45 type 3 force = 0.00000000 0.00000000 0.00000000 atom 46 type 2 force = 0.00000000 0.00000000 0.00000000 atom 47 type 3 force = 0.00000000 0.00000000 0.00000000 atom 48 type 3 force = 0.00000000 0.00000000 0.00000000 atom 49 type 5 force = 0.00000000 0.00000000 0.00000000 atom 50 type 4 force = 0.00000000 0.00000000 0.00000000 atom 51 type 4 force = 0.00000000 0.00000000 0.00000000 atom 52 type 4 force = 0.00000000 0.00000000 0.00000000 atom 53 type 1 force = 0.00000000 0.00000000 0.00000000 atom 54 type 2 force = 0.00000000 0.00000000 0.00000000 atom 55 type 3 force = 0.00000000 0.00000000 0.00000000 atom 56 type 3 force = 0.00000000 0.00000000 0.00000000 atom 57 type 3 force = 0.00000000 0.00000000 0.00000000 atom 58 type 2 force = 0.00000000 0.00000000 0.00000000 atom 59 type 3 force = 0.00000000 0.00000000 0.00000000 atom 60 type 3 force = 0.00000000 0.00000000 0.00000000 atom 61 type 5 force = 0.00000000 0.00000000 0.00000000 atom 62 type 4 force = 0.00000000 0.00000000 0.00000000 atom 63 type 4 force = 0.00000000 0.00000000 0.00000000 atom 64 type 4 force = 0.00000000 0.00000000 0.00000000 atom 65 type 1 force = 0.00000000 0.00000000 0.00000000 atom 66 type 2 force = 0.00000000 0.00000000 0.00000000 atom 67 type 3 force = 0.00000000 0.00000000 0.00000000 atom 68 type 3 force = 0.00000000 0.00000000 0.00000000 atom 69 type 3 force = 0.00000000 0.00000000 0.00000000 atom 70 type 2 force = 0.00000000 0.00000000 0.00000000 atom 71 type 3 force = 0.00000000 0.00000000 0.00000000 atom 72 type 3 force = 0.00000000 0.00000000 0.00000000 atom 73 type 5 force = 0.00000000 0.00000000 0.00000000 atom 74 type 4 force = 0.00000000 0.00000000 0.00000000 atom 75 type 4 force = 0.00000000 0.00000000 0.00000000 atom 76 type 4 force = 0.00000000 0.00000000 0.00000000 atom 77 type 1 force = 0.00000000 0.00000000 0.00000000 atom 78 type 2 force = 0.00000000 0.00000000 0.00000000 atom 79 type 3 force = 0.00000000 0.00000000 0.00000000 atom 80 type 3 force = 0.00000000 0.00000000 0.00000000 atom 81 type 3 force = 0.00000000 0.00000000 0.00000000 atom 82 type 2 force = 0.00000000 0.00000000 0.00000000 atom 83 type 3 force = 0.00000000 0.00000000 0.00000000 atom 84 type 3 force = 0.00000000 0.00000000 0.00000000 atom 85 type 5 force = 0.00000000 0.00000000 0.00000000 atom 86 type 4 force = -0.00011596 0.00017532 0.00000568 atom 87 type 4 force = 0.00008607 0.00000885 0.00001020 atom 88 type 4 force = 0.00000000 0.00000000 0.00000000 atom 89 type 1 force = 0.00000000 0.00000000 0.00000000 atom 90 type 2 force = 0.00000000 0.00000000 0.00000000 atom 91 type 3 force = 0.00000000 0.00000000 0.00000000 atom 92 type 3 force = 0.00000000 0.00000000 0.00000000 atom 93 type 3 force = 0.00000000 0.00000000 0.00000000 atom 94 type 2 force = 0.00000000 0.00000000 0.00000000 atom 95 type 3 force = 0.00000000 0.00000000 0.00000000 atom 96 type 3 force = 0.00000000 0.00000000 0.00000000 DFT-D3 dispersion contribution to forces: atom 1 type 5 force = 0.00002830 0.00048012 -0.00012381 atom 2 type 4 force = -0.00006571 -0.00009970 0.00002642 atom 3 type 4 force = 0.00000528 0.00031976 -0.00007320 atom 4 type 4 force = -0.00002487 0.00058628 0.00000929 atom 5 type 1 force = 0.00001144 0.00020571 -0.00000515 atom 6 type 2 force = 0.00074967 -0.00011317 -0.00001327 atom 7 type 3 force = 0.00001630 0.00067230 -0.00002711 atom 8 type 3 force = 0.00017069 -0.00065510 -0.00000532 atom 9 type 3 force = 0.00003077 0.00009537 0.00000513 atom 10 type 2 force = -0.00074764 -0.00009099 0.00001530 atom 11 type 3 force = -0.00014792 -0.00064040 -0.00002961 atom 12 type 3 force = -0.00006759 0.00009281 0.00000948 atom 13 type 5 force = 0.00003049 -0.00037680 -0.00000697 atom 14 type 4 force = -0.00003023 -0.00023246 -0.00000535 atom 15 type 4 force = -0.00001174 -0.00012378 0.00000260 atom 16 type 4 force = 0.00005719 0.00043499 0.00008736 atom 17 type 1 force = -0.00000195 0.00017783 -0.00007375 atom 18 type 2 force = 0.00075349 -0.00017606 -0.00006549 atom 19 type 3 force = 0.00001181 0.00068175 -0.00004090 atom 20 type 3 force = 0.00020428 -0.00069833 -0.00002596 atom 21 type 3 force = -0.00001895 0.00014132 -0.00001021 atom 22 type 2 force = -0.00074283 -0.00018015 -0.00009811 atom 23 type 3 force = -0.00018877 -0.00070366 -0.00003644 atom 24 type 3 force = -0.00001869 0.00010609 -0.00001008 atom 25 type 5 force = 0.00003398 0.00044434 -0.00011044 atom 26 type 4 force = -0.00006605 -0.00010801 0.00002556 atom 27 type 4 force = -0.00002869 0.00033163 -0.00007230 atom 28 type 4 force = -0.00002886 0.00041710 0.00002825 atom 29 type 1 force = -0.00000528 0.00021592 -0.00003166 atom 30 type 2 force = 0.00075801 -0.00011045 -0.00004720 atom 31 type 3 force = -0.00000575 0.00068735 -0.00005276 atom 32 type 3 force = 0.00019389 -0.00064876 -0.00003469 atom 33 type 3 force = 0.00005033 0.00009130 0.00000095 atom 34 type 2 force = -0.00078945 -0.00008582 -0.00000382 atom 35 type 3 force = -0.00016522 -0.00063763 -0.00002455 atom 36 type 3 force = -0.00008078 0.00009427 0.00000177 atom 37 type 5 force = 0.00001102 -0.00040578 0.00000531 atom 38 type 4 force = -0.00003883 -0.00014894 -0.00003064 atom 39 type 4 force = 0.00004112 -0.00011996 -0.00002806 atom 40 type 4 force = 0.00009839 0.00022232 0.00014109 atom 41 type 1 force = -0.00000991 0.00019119 0.00013801 atom 42 type 2 force = 0.00065246 -0.00007436 0.00012200 atom 43 type 3 force = 0.00000047 0.00060910 0.00010183 atom 44 type 3 force = 0.00012077 -0.00067868 0.00009616 atom 45 type 3 force = -0.00006347 0.00020998 0.00005815 atom 46 type 2 force = -0.00061192 -0.00009303 -0.00005437 atom 47 type 3 force = -0.00008544 -0.00070704 0.00009154 atom 48 type 3 force = 0.00001103 0.00016993 0.00007795 atom 49 type 5 force = -0.00004830 0.00013978 -0.00013214 atom 50 type 4 force = -0.00012069 -0.00000626 0.00003654 atom 51 type 4 force = 0.00017442 0.00017940 -0.00005509 atom 52 type 4 force = 0.00002617 0.00058504 0.00006182 atom 53 type 1 force = 0.00001208 0.00020665 0.00000340 atom 54 type 2 force = 0.00075061 -0.00011253 -0.00000501 atom 55 type 3 force = 0.00001654 0.00067254 -0.00002405 atom 56 type 3 force = 0.00017174 -0.00065433 0.00000352 atom 57 type 3 force = 0.00003119 0.00009474 0.00000706 atom 58 type 2 force = -0.00074860 -0.00009028 0.00002390 atom 59 type 3 force = -0.00014826 -0.00064019 -0.00001901 atom 60 type 3 force = -0.00006769 0.00009301 0.00001054 atom 61 type 5 force = 0.00049205 -0.00081784 -0.00000802 atom 62 type 4 force = 0.00019551 -0.00030757 0.00000786 atom 63 type 4 force = -0.00016472 -0.00023902 0.00001711 atom 64 type 4 force = 0.00004759 0.00044810 0.00008575 atom 65 type 1 force = -0.00000234 0.00019663 0.00008184 atom 66 type 2 force = 0.00074775 -0.00016028 0.00009422 atom 67 type 3 force = 0.00001145 0.00069774 0.00005262 atom 68 type 3 force = 0.00019380 -0.00068348 0.00008067 atom 69 type 3 force = -0.00002038 0.00014689 0.00001541 atom 70 type 2 force = -0.00073843 -0.00016705 0.00005215 atom 71 type 3 force = -0.00018205 -0.00069324 0.00006096 atom 72 type 3 force = -0.00001793 0.00010961 0.00001254 atom 73 type 5 force = -0.00002150 0.00024626 -0.00011614 atom 74 type 4 force = 0.00005915 -0.00004879 0.00004109 atom 75 type 4 force = 0.00085461 0.00102492 -0.00003857 atom 76 type 4 force = -0.00003343 0.00041325 -0.00003004 atom 77 type 1 force = 0.00000868 0.00021343 0.00002490 atom 78 type 2 force = 0.00077241 -0.00011104 0.00002164 atom 79 type 3 force = 0.00000024 0.00068482 -0.00000200 atom 80 type 3 force = 0.00020839 -0.00065357 0.00001712 atom 81 type 3 force = 0.00005466 0.00009286 0.00001402 atom 82 type 2 force = -0.00078195 -0.00008681 0.00003939 atom 83 type 3 force = -0.00016636 -0.00063839 -0.00002480 atom 84 type 3 force = -0.00007852 0.00009463 0.00001632 atom 85 type 5 force = -0.00014706 -0.00059088 0.00001076 atom 86 type 4 force = -0.00099434 0.00065284 -0.00001846 atom 87 type 4 force = -0.00048732 0.00005918 -0.00013454 atom 88 type 4 force = 0.00008976 0.00028107 0.00007681 atom 89 type 1 force = -0.00002180 0.00017775 -0.00012464 atom 90 type 2 force = 0.00064206 -0.00007562 -0.00008282 atom 91 type 3 force = -0.00001133 0.00060028 -0.00008183 atom 92 type 3 force = 0.00011911 -0.00068349 -0.00003115 atom 93 type 3 force = -0.00006216 0.00021160 -0.00003415 atom 94 type 2 force = -0.00054850 -0.00010144 0.00014498 atom 95 type 3 force = -0.00006664 -0.00070339 0.00001399 atom 96 type 3 force = 0.00000569 0.00017277 -0.00006941 Total force = 0.017579 Total SCF correction = 0.000228 Writing all to output data dir ./results/V4_0.5.save/ init_run : 14.83s CPU 15.21s WALL ( 1 calls) electrons : 311.98s CPU 317.67s WALL ( 1 calls) forces : 1720.77s CPU 1733.48s WALL ( 1 calls) force_dftd3 : 0.15s CPU 0.17s WALL ( 1 calls) Called by init_run: wfcinit : 13.63s CPU 13.88s WALL ( 1 calls) potinit : 0.59s CPU 0.64s WALL ( 1 calls) hinit0 : 0.24s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 275.44s CPU 279.12s WALL ( 12 calls) sum_band : 28.41s CPU 29.25s WALL ( 12 calls) v_of_rho : 0.82s CPU 0.87s WALL ( 13 calls) newd : 1.49s CPU 1.96s WALL ( 13 calls) PAW_pot : 5.91s CPU 6.09s WALL ( 13 calls) mix_rho : 0.40s CPU 0.49s WALL ( 12 calls) energy_dftd3 : 0.06s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 5.22s CPU 5.31s WALL ( 224 calls) init_us_2:cp : 5.22s CPU 5.31s WALL ( 224 calls) cegterg : 258.71s CPU 262.26s WALL ( 96 calls) Called by *egterg: cdiaghg : 25.49s CPU 25.72s WALL ( 704 calls) h_psi : 124.60s CPU 126.22s WALL ( 712 calls) s_psi : 36.95s CPU 37.30s WALL ( 736 calls) g_psi : 0.83s CPU 0.84s WALL ( 608 calls) Called by h_psi: h_psi:calbec : 32.05s CPU 32.36s WALL ( 712 calls) vloc_psi : 47.70s CPU 48.44s WALL ( 712 calls) add_vuspsi : 33.88s CPU 34.23s WALL ( 712 calls) vhpsi : 9.36s CPU 9.47s WALL ( 712 calls) General routines calbec : 122.45s CPU 123.63s WALL ( 20112 calls) fft : 0.60s CPU 0.61s WALL ( 290 calls) ffts : 0.03s CPU 0.04s WALL ( 24 calls) fftw : 43.69s CPU 44.33s WALL ( 155150 calls) davcio : 0.01s CPU 0.08s WALL ( 50 calls) Parallel routines Hubbard U routines new_nsg : 1.83s CPU 1.86s WALL ( 12 calls) alloc_neigh : 86.38s CPU 86.80s WALL ( 1 calls) vhpsi : 9.36s CPU 9.47s WALL ( 712 calls) force_hub : 1715.47s CPU 1728.02s WALL ( 1 calls) 0.00s GPU ( 1 calls) PWSCF : 35m36.73s CPU 36m 0.12s WALL This run was terminated on: 0:43:56 13Jan2025 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=