element(s): ['Al', 'Ni'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5475', '1.1260023', '0.73505918', '0.0069209499', '0.41270791', '0.36993921', '0.5595401', '0.8282189', '0.94590002', '0.13714974'] model name: MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0.00692095 0.25 0.41270791] [0.8282189 0.94590002 0.13714974] [0.36993921 0.25 0.5595401 ]] spacegroup = 62 cell = [[6.5475, 0, 0], [0, 7.3725, 0], [0, 0, 4.8128]] ========================================= Step Time Energy fmax BFGS: 0 03:45:46 -40.622927 5.9562 BFGS: 1 03:45:46 -42.189878 5.1796 BFGS: 2 03:45:46 -43.271645 4.7567 BFGS: 3 03:45:46 -43.973555 4.5749 BFGS: 4 03:45:46 -44.551899 4.4563 BFGS: 5 03:45:46 -45.046295 4.3471 BFGS: 6 03:45:46 -45.482688 4.2342 BFGS: 7 03:45:46 -45.878603 4.1170 BFGS: 8 03:45:46 -46.244923 3.9970 BFGS: 9 03:45:46 -46.588581 3.8752 BFGS: 10 03:45:46 -46.914158 3.7524 BFGS: 11 03:45:46 -47.224756 3.6293 BFGS: 12 03:45:46 -47.522501 3.5061 BFGS: 13 03:45:46 -47.808839 3.3833 BFGS: 14 03:45:46 -48.084730 3.2611 BFGS: 15 03:45:46 -48.350781 3.1397 BFGS: 16 03:45:46 -48.607341 3.0192 BFGS: 17 03:45:46 -48.854591 2.8998 BFGS: 18 03:45:46 -49.092608 2.7815 BFGS: 19 03:45:46 -49.321420 2.6646 BFGS: 20 03:45:46 -49.541051 2.5490 BFGS: 21 03:45:46 -49.751551 2.4348 BFGS: 22 03:45:46 -49.953002 2.3221 BFGS: 23 03:45:46 -50.145491 2.2111 BFGS: 24 03:45:46 -50.329102 2.1016 BFGS: 25 03:45:46 -50.503914 1.9940 BFGS: 26 03:45:46 -50.670008 1.8882 BFGS: 27 03:45:46 -50.827466 1.7842 BFGS: 28 03:45:46 -50.976369 1.6824 BFGS: 29 03:45:46 -51.116795 1.5829 BFGS: 30 03:45:46 -51.248810 1.4859 BFGS: 31 03:45:46 -51.372473 1.3891 BFGS: 32 03:45:46 -51.489270 1.2604 BFGS: 33 03:45:46 -51.603890 1.1218 BFGS: 34 03:45:46 -51.718245 0.9792 BFGS: 35 03:45:46 -51.832429 0.8481 BFGS: 36 03:45:46 -51.943399 0.7463 BFGS: 37 03:45:46 -52.045331 0.6808 BFGS: 38 03:45:46 -52.133256 0.6409 BFGS: 39 03:45:46 -52.206305 0.6092 BFGS: 40 03:45:46 -52.266630 0.5741 BFGS: 41 03:45:46 -52.316890 0.5315 BFGS: 42 03:45:46 -52.359149 0.4806 BFGS: 43 03:45:46 -52.394828 0.4213 BFGS: 44 03:45:46 -52.424894 0.3602 BFGS: 45 03:45:46 -52.450037 0.3426 BFGS: 46 03:45:46 -52.470849 0.3254 BFGS: 47 03:45:46 -52.488175 0.3062 BFGS: 48 03:45:46 -52.504191 0.2819 BFGS: 49 03:45:46 -52.522512 0.2566 BFGS: 50 03:45:46 -52.547791 0.2311 BFGS: 51 03:45:46 -52.564144 0.2172 BFGS: 52 03:45:46 -52.572586 0.2198 BFGS: 53 03:45:46 -52.577290 0.2161 BFGS: 54 03:45:46 -52.581115 0.1947 BFGS: 55 03:45:46 -52.590927 0.1155 BFGS: 56 03:45:46 -52.594278 0.1471 BFGS: 57 03:45:46 -52.598619 0.1744 BFGS: 58 03:45:46 -52.604321 0.1841 BFGS: 59 03:45:46 -52.611186 0.1784 BFGS: 60 03:45:46 -52.618789 0.1628 BFGS: 61 03:45:46 -52.626306 0.1432 BFGS: 62 03:45:46 -52.633187 0.1287 BFGS: 63 03:45:46 -52.639393 0.1332 BFGS: 64 03:45:46 -52.645117 0.1444 BFGS: 65 03:45:46 -52.650393 0.1525 BFGS: 66 03:45:46 -52.655303 0.1534 BFGS: 67 03:45:46 -52.660005 0.2094 BFGS: 68 03:45:46 -52.664978 0.2680 BFGS: 69 03:45:46 -52.669966 0.2770 BFGS: 70 03:45:46 -52.677420 0.2266 BFGS: 71 03:45:46 -52.683136 0.1457 BFGS: 72 03:45:46 -52.688738 0.1019 BFGS: 73 03:45:46 -52.692041 0.0864 BFGS: 74 03:45:46 -52.693932 0.1060 BFGS: 75 03:45:46 -52.695683 0.1120 BFGS: 76 03:45:46 -52.697741 0.0961 BFGS: 77 03:45:46 -52.699982 0.0631 BFGS: 78 03:45:46 -52.702105 0.0389 BFGS: 79 03:45:46 -52.703299 0.0327 BFGS: 80 03:45:46 -52.703492 0.0234 BFGS: 81 03:45:46 -52.703539 0.0177 BFGS: 82 03:45:46 -52.703604 0.0144 BFGS: 83 03:45:46 -52.703698 0.0153 BFGS: 84 03:45:46 -52.703847 0.0203 BFGS: 85 03:45:46 -52.704001 0.0224 BFGS: 86 03:45:46 -52.704096 0.0163 BFGS: 87 03:45:46 -52.704127 0.0085 BFGS: 88 03:45:46 -52.704135 0.0044 BFGS: 89 03:45:46 -52.704139 0.0028 BFGS: 90 03:45:46 -52.704142 0.0023 BFGS: 91 03:45:46 -52.704143 0.0024 BFGS: 92 03:45:46 -52.704144 0.0024 BFGS: 93 03:45:46 -52.704144 0.0024 BFGS: 94 03:45:46 -52.704145 0.0021 BFGS: 95 03:45:46 -52.704146 0.0015 BFGS: 96 03:45:46 -52.704147 0.0009 BFGS: 97 03:45:46 -52.704148 0.0004 BFGS: 98 03:45:46 -52.704148 0.0001 BFGS: 99 03:45:46 -52.704148 0.0000 BFGS: 100 03:45:46 -52.704148 0.0000 BFGS: 101 03:45:46 -52.704148 0.0000 BFGS: 102 03:45:46 -52.704148 0.0000 BFGS: 103 03:45:46 -52.704148 0.0000 Minimization converged after 103 steps. Maximum force component: 8.730520232105854e-09 eV/Angstrom Maximum stress component: 2.8914648568927077e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[9.82553160e-01 2.50000000e-01 5.02047668e-01] [5.17446840e-01 7.50000000e-01 2.04766777e-03] [1.74468396e-02 7.50000000e-01 4.97952332e-01] [4.82553160e-01 2.50000000e-01 9.97952332e-01] [8.31472721e-01 9.20906844e-01 6.48547312e-02] [6.68527279e-01 7.90931561e-02 5.64854731e-01] [1.68527279e-01 4.20906844e-01 9.35145269e-01] [3.31472721e-01 5.79093156e-01 4.35145269e-01] [1.68527279e-01 7.90931561e-02 9.35145269e-01] [3.31472721e-01 9.20906844e-01 4.35145269e-01] [8.31472721e-01 5.79093156e-01 6.48547312e-02] [6.68527279e-01 4.20906844e-01 5.64854731e-01] [3.43380745e-01 2.50000000e-01 4.99825641e-01] [1.56619255e-01 7.50000000e-01 9.99825641e-01] [6.56619255e-01 7.50000000e-01 5.00174359e-01] [8.43380745e-01 2.50000000e-01 1.74358807e-04]] cellpar = Cell([[7.3943948801338095, -2.407223394069334e-36, 0.0], [-2.6284137305805596e-36, 8.421634408924994, 0.0], [0.0, 0.0, 4.899438452027417]]) forces = [[ 6.69525112e-11 4.15218634e-30 6.34737687e-09] [-6.69525112e-11 -8.30437268e-31 6.34737687e-09] [-6.69525112e-11 8.30437268e-31 -6.34737687e-09] [ 6.69525112e-11 8.30437268e-31 -6.34737687e-09] [ 4.28850174e-09 1.50830392e-09 2.76710444e-09] [-4.28850174e-09 -1.50830392e-09 2.76710444e-09] [-4.28850174e-09 1.50830392e-09 -2.76710444e-09] [ 4.28850174e-09 -1.50830392e-09 -2.76710444e-09] [-4.28850174e-09 -1.50830392e-09 -2.76710444e-09] [ 4.28850174e-09 1.50830392e-09 -2.76710444e-09] [ 4.28850174e-09 -1.50830392e-09 2.76710444e-09] [-4.28850174e-09 1.50830392e-09 2.76710444e-09] [-1.05224104e-09 8.30437268e-31 8.73052023e-09] [ 1.05224104e-09 -8.30437268e-31 8.73052023e-09] [ 1.05224104e-09 -4.15218634e-31 -8.73052023e-09] [-1.05224104e-09 3.42553958e-46 -8.73052023e-09]] stress = [ 2.89146486e-10 2.68661387e-10 1.90467750e-10 0.00000000e+00 0.00000000e+00 -1.97934472e-34] energy per atom = -3.29400925376482 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0