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 01:27:12 -40.622927 5.956224 BFGS: 1 01:27:12 -42.189878 5.179636 BFGS: 2 01:27:12 -43.271645 4.756677 BFGS: 3 01:27:12 -43.973555 4.574933 BFGS: 4 01:27:12 -44.551899 4.456310 BFGS: 5 01:27:13 -45.046295 4.347097 BFGS: 6 01:27:13 -45.482688 4.234157 BFGS: 7 01:27:13 -45.878603 4.117010 BFGS: 8 01:27:13 -46.244923 3.996979 BFGS: 9 01:27:13 -46.588581 3.875184 BFGS: 10 01:27:13 -46.914158 3.752420 BFGS: 11 01:27:13 -47.224756 3.629257 BFGS: 12 01:27:13 -47.522501 3.506115 BFGS: 13 01:27:13 -47.808839 3.383314 BFGS: 14 01:27:13 -48.084730 3.261100 BFGS: 15 01:27:13 -48.350781 3.139669 BFGS: 16 01:27:13 -48.607341 3.019180 BFGS: 17 01:27:13 -48.854591 2.899765 BFGS: 18 01:27:13 -49.092608 2.781536 BFGS: 19 01:27:13 -49.321420 2.664590 BFGS: 20 01:27:14 -49.541051 2.549001 BFGS: 21 01:27:14 -49.751551 2.434828 BFGS: 22 01:27:14 -49.953002 2.322145 BFGS: 23 01:27:14 -50.145491 2.211056 BFGS: 24 01:27:14 -50.329102 2.101646 BFGS: 25 01:27:14 -50.503914 1.993990 BFGS: 26 01:27:14 -50.670008 1.888151 BFGS: 27 01:27:14 -50.827466 1.784212 BFGS: 28 01:27:14 -50.976369 1.682388 BFGS: 29 01:27:14 -51.116795 1.582896 BFGS: 30 01:27:14 -51.248810 1.485922 BFGS: 31 01:27:14 -51.372473 1.389057 BFGS: 32 01:27:15 -51.489270 1.260448 BFGS: 33 01:27:15 -51.603890 1.121752 BFGS: 34 01:27:15 -51.718245 0.979180 BFGS: 35 01:27:15 -51.832429 0.848132 BFGS: 36 01:27:15 -51.943399 0.746341 BFGS: 37 01:27:15 -52.045331 0.680784 BFGS: 38 01:27:15 -52.133256 0.640912 BFGS: 39 01:27:15 -52.206305 0.609205 BFGS: 40 01:27:15 -52.266630 0.574099 BFGS: 41 01:27:15 -52.316890 0.531469 BFGS: 42 01:27:15 -52.359149 0.480617 BFGS: 43 01:27:15 -52.394828 0.421252 BFGS: 44 01:27:16 -52.424894 0.360234 BFGS: 45 01:27:16 -52.450037 0.342609 BFGS: 46 01:27:16 -52.470849 0.325352 BFGS: 47 01:27:16 -52.488175 0.306241 BFGS: 48 01:27:16 -52.504191 0.281889 BFGS: 49 01:27:16 -52.522512 0.256610 BFGS: 50 01:27:16 -52.547791 0.231103 BFGS: 51 01:27:16 -52.564144 0.217189 BFGS: 52 01:27:16 -52.572586 0.219825 BFGS: 53 01:27:16 -52.577290 0.216058 BFGS: 54 01:27:16 -52.581115 0.194659 BFGS: 55 01:27:16 -52.590927 0.115527 BFGS: 56 01:27:17 -52.594278 0.147108 BFGS: 57 01:27:17 -52.598619 0.174354 BFGS: 58 01:27:17 -52.604321 0.184093 BFGS: 59 01:27:17 -52.611186 0.178389 BFGS: 60 01:27:17 -52.618789 0.162832 BFGS: 61 01:27:17 -52.626306 0.143215 BFGS: 62 01:27:17 -52.633187 0.128653 BFGS: 63 01:27:17 -52.639393 0.133178 BFGS: 64 01:27:17 -52.645117 0.144358 BFGS: 65 01:27:17 -52.650393 0.152481 BFGS: 66 01:27:17 -52.655303 0.153360 BFGS: 67 01:27:17 -52.660005 0.209442 BFGS: 68 01:27:18 -52.664978 0.267966 BFGS: 69 01:27:18 -52.669966 0.276997 BFGS: 70 01:27:18 -52.677420 0.226604 BFGS: 71 01:27:18 -52.683136 0.145688 BFGS: 72 01:27:18 -52.688738 0.101931 BFGS: 73 01:27:18 -52.692041 0.086381 BFGS: 74 01:27:18 -52.693932 0.105995 BFGS: 75 01:27:18 -52.695683 0.111958 BFGS: 76 01:27:18 -52.697741 0.096098 BFGS: 77 01:27:18 -52.699982 0.063074 BFGS: 78 01:27:18 -52.702105 0.038871 BFGS: 79 01:27:18 -52.703299 0.032665 BFGS: 80 01:27:18 -52.703492 0.023359 BFGS: 81 01:27:19 -52.703539 0.017726 BFGS: 82 01:27:19 -52.703604 0.014373 BFGS: 83 01:27:19 -52.703698 0.015285 BFGS: 84 01:27:19 -52.703847 0.020311 BFGS: 85 01:27:19 -52.704001 0.022353 BFGS: 86 01:27:19 -52.704096 0.016284 BFGS: 87 01:27:19 -52.704127 0.008537 BFGS: 88 01:27:19 -52.704135 0.004443 BFGS: 89 01:27:19 -52.704139 0.002831 BFGS: 90 01:27:19 -52.704142 0.002345 BFGS: 91 01:27:19 -52.704143 0.002414 BFGS: 92 01:27:19 -52.704144 0.002417 BFGS: 93 01:27:19 -52.704144 0.002351 BFGS: 94 01:27:19 -52.704145 0.002092 BFGS: 95 01:27:20 -52.704146 0.001490 BFGS: 96 01:27:20 -52.704147 0.000883 BFGS: 97 01:27:20 -52.704148 0.000430 BFGS: 98 01:27:20 -52.704148 0.000088 BFGS: 99 01:27:20 -52.704148 0.000011 BFGS: 100 01:27:20 -52.704148 0.000002 BFGS: 101 01:27:20 -52.704148 0.000000 BFGS: 102 01:27:20 -52.704148 0.000000 BFGS: 103 01:27:20 -52.704148 0.000000 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