element(s): ['Al', 'Ni'] AFLOW prototype label: A3B5_oC16_65_ah_bej Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4432', '0.87731083', '0.50173313', '0.71933153', '0.77797272'] model name: MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.71933153 0. 0.5 ] [0.5 0. 0. ] [0.25 0.25 0. ] [0. 0.77797272 0.5 ]] spacegroup = 65 cell = [[7.4432, 0, 0], [0, 6.53, 0], [0, 0, 3.7345]] ========================================= Step Time Energy fmax BFGS: 0 01:59:18 -71.856804 0.6528 BFGS: 1 01:59:18 -71.894839 0.6132 BFGS: 2 01:59:18 -72.054508 0.4448 BFGS: 3 01:59:18 -72.141582 0.3641 BFGS: 4 01:59:18 -72.165217 0.2917 BFGS: 5 01:59:18 -72.168268 0.2760 BFGS: 6 01:59:18 -72.181529 0.1955 BFGS: 7 01:59:18 -72.187804 0.1737 BFGS: 8 01:59:18 -72.192968 0.1436 BFGS: 9 01:59:18 -72.196234 0.1080 BFGS: 10 01:59:18 -72.198609 0.0953 BFGS: 11 01:59:18 -72.199523 0.1017 BFGS: 12 01:59:18 -72.199939 0.1028 BFGS: 13 01:59:18 -72.200530 0.1031 BFGS: 14 01:59:18 -72.201985 0.1033 BFGS: 15 01:59:18 -72.205291 0.1210 BFGS: 16 01:59:18 -72.209570 0.1456 BFGS: 17 01:59:18 -72.214087 0.1511 BFGS: 18 01:59:18 -72.218683 0.1438 BFGS: 19 01:59:18 -72.223082 0.1269 BFGS: 20 01:59:18 -72.227008 0.1112 BFGS: 21 01:59:18 -72.230262 0.1413 BFGS: 22 01:59:18 -72.232790 0.1711 BFGS: 23 01:59:18 -72.234737 0.1999 BFGS: 24 01:59:18 -72.236471 0.2268 BFGS: 25 01:59:18 -72.238418 0.2513 BFGS: 26 01:59:18 -72.240780 0.2737 BFGS: 27 01:59:18 -72.243560 0.2946 BFGS: 28 01:59:18 -72.246706 0.3142 BFGS: 29 01:59:18 -72.250187 0.3325 BFGS: 30 01:59:18 -72.254001 0.3496 BFGS: 31 01:59:18 -72.258163 0.3654 BFGS: 32 01:59:18 -72.262695 0.3801 BFGS: 33 01:59:18 -72.267612 0.3939 BFGS: 34 01:59:18 -72.272917 0.4073 BFGS: 35 01:59:18 -72.278598 0.4207 BFGS: 36 01:59:18 -72.284612 0.4343 BFGS: 37 01:59:18 -72.290782 0.4486 BFGS: 38 01:59:18 -72.297461 0.4627 BFGS: 39 01:59:18 -72.304816 0.4763 BFGS: 40 01:59:18 -72.312726 0.4889 BFGS: 41 01:59:18 -72.320531 0.5004 BFGS: 42 01:59:18 -72.328280 0.5093 BFGS: 43 01:59:18 -72.335837 0.5146 BFGS: 44 01:59:18 -72.342952 0.5162 BFGS: 45 01:59:18 -72.349233 0.5142 BFGS: 46 01:59:18 -72.354115 0.5100 BFGS: 47 01:59:18 -72.356845 0.5798 BFGS: 48 01:59:18 -72.357242 0.6088 BFGS: 49 01:59:18 -72.357389 0.6183 BFGS: 50 01:59:18 -72.357628 0.6378 BFGS: 51 01:59:18 -72.357801 0.6449 BFGS: 52 01:59:18 -72.358629 0.6638 BFGS: 53 01:59:18 -72.360312 0.6832 BFGS: 54 01:59:18 -72.364981 0.7083 BFGS: 55 01:59:18 -72.374471 0.7241 BFGS: 56 01:59:18 -72.391161 0.7201 BFGS: 57 01:59:18 -72.409707 0.7003 BFGS: 58 01:59:18 -72.428770 0.6744 BFGS: 59 01:59:18 -72.447746 0.6478 BFGS: 60 01:59:18 -72.466333 0.6226 BFGS: 61 01:59:18 -72.484577 0.5986 BFGS: 62 01:59:18 -72.502811 0.5737 BFGS: 63 01:59:18 -72.521454 0.5450 BFGS: 64 01:59:18 -72.540693 0.5110 BFGS: 65 01:59:18 -72.560296 0.4718 BFGS: 66 01:59:18 -72.579353 0.4302 BFGS: 67 01:59:18 -72.596899 0.3899 BFGS: 68 01:59:18 -72.612891 0.3519 BFGS: 69 01:59:18 -72.627494 0.3162 BFGS: 70 01:59:18 -72.640883 0.2821 BFGS: 71 01:59:18 -72.653161 0.2487 BFGS: 72 01:59:18 -72.664334 0.2151 BFGS: 73 01:59:18 -72.674316 0.1804 BFGS: 74 01:59:18 -72.682926 0.1434 BFGS: 75 01:59:18 -72.689817 0.1027 BFGS: 76 01:59:18 -72.694280 0.0594 BFGS: 77 01:59:18 -72.696043 0.0111 BFGS: 78 01:59:18 -72.696065 0.0045 BFGS: 79 01:59:18 -72.696070 0.0013 BFGS: 80 01:59:18 -72.696072 0.0008 BFGS: 81 01:59:18 -72.696072 0.0003 BFGS: 82 01:59:18 -72.696072 0.0001 BFGS: 83 01:59:18 -72.696072 0.0000 BFGS: 84 01:59:18 -72.696072 0.0000 BFGS: 85 01:59:18 -72.696072 0.0000 BFGS: 86 01:59:18 -72.696072 0.0000 BFGS: 87 01:59:18 -72.696072 0.0000 BFGS: 88 01:59:18 -72.696072 0.0000 Minimization converged after 88 steps. Maximum force component: 2.2955028220047677e-09 eV/Angstrom Maximum stress component: 6.590324309001958e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.24124272e-01 0.00000000e+00 5.00000000e-01] [2.75875728e-01 5.63355668e-36 5.00000000e-01] [2.24124272e-01 5.00000000e-01 5.00000000e-01] [7.75875728e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [4.06121218e-53 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 1.13269605e-36] [2.77113610e-38 7.80321763e-01 5.00000000e-01] [0.00000000e+00 2.19678237e-01 5.00000000e-01] [5.00000000e-01 2.80321763e-01 5.00000000e-01] [5.00000000e-01 7.19678237e-01 5.00000000e-01]] cellpar = Cell([[8.226499235056071, 1.6363860352920187e-37, 0.0], [1.9887590985766913e-36, 5.477576005234149, 0.0], [0.0, 0.0, 4.134117190566347]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.29550282e-09 -4.56613276e-47 0.00000000e+00] [ 2.29550282e-09 4.56613276e-47 0.00000000e+00] [-2.29550282e-09 -4.56613276e-47 0.00000000e+00] [ 2.29550282e-09 4.56613276e-47 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.01399432e-31 1.68790842e-32 0.00000000e+00] [-2.02798864e-31 2.53186264e-32 0.00000000e+00] [-2.02798864e-31 3.37581685e-32 0.00000000e+00] [ 2.66173508e-31 3.37581685e-32 0.00000000e+00] [-3.20626448e-47 -8.83091239e-11 0.00000000e+00] [ 3.20626448e-47 8.83091239e-11 0.00000000e+00] [ 1.26749290e-32 -8.83091239e-11 0.00000000e+00] [ 3.20626448e-47 8.83091239e-11 0.00000000e+00]] stress = [ 1.93153401e-11 -1.98095227e-11 -6.59032431e-11 0.00000000e+00 0.00000000e+00 2.73537571e-34] energy per atom = -4.54350452512146 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0