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 19:57:45 -71.856804 0.652806 BFGS: 1 19:57:45 -71.894839 0.613248 BFGS: 2 19:57:45 -72.054508 0.444760 BFGS: 3 19:57:45 -72.141582 0.364133 BFGS: 4 19:57:45 -72.165217 0.291706 BFGS: 5 19:57:45 -72.168268 0.275957 BFGS: 6 19:57:45 -72.181529 0.195505 BFGS: 7 19:57:45 -72.187804 0.173742 BFGS: 8 19:57:45 -72.192968 0.143604 BFGS: 9 19:57:45 -72.196234 0.108005 BFGS: 10 19:57:45 -72.198609 0.095306 BFGS: 11 19:57:45 -72.199523 0.101720 BFGS: 12 19:57:45 -72.199939 0.102805 BFGS: 13 19:57:45 -72.200530 0.103147 BFGS: 14 19:57:45 -72.201985 0.103308 BFGS: 15 19:57:45 -72.205291 0.120965 BFGS: 16 19:57:45 -72.209570 0.145585 BFGS: 17 19:57:45 -72.214087 0.151122 BFGS: 18 19:57:45 -72.218683 0.143756 BFGS: 19 19:57:45 -72.223082 0.126891 BFGS: 20 19:57:45 -72.227008 0.111222 BFGS: 21 19:57:45 -72.230262 0.141276 BFGS: 22 19:57:45 -72.232790 0.171125 BFGS: 23 19:57:45 -72.234737 0.199942 BFGS: 24 19:57:45 -72.236471 0.226818 BFGS: 25 19:57:45 -72.238418 0.251278 BFGS: 26 19:57:45 -72.240780 0.273682 BFGS: 27 19:57:45 -72.243560 0.294562 BFGS: 28 19:57:45 -72.246706 0.314159 BFGS: 29 19:57:45 -72.250187 0.332498 BFGS: 30 19:57:45 -72.254001 0.349551 BFGS: 31 19:57:45 -72.258163 0.365353 BFGS: 32 19:57:45 -72.262695 0.380052 BFGS: 33 19:57:45 -72.267612 0.393920 BFGS: 34 19:57:45 -72.272917 0.407322 BFGS: 35 19:57:45 -72.278598 0.420664 BFGS: 36 19:57:46 -72.284612 0.434313 BFGS: 37 19:57:46 -72.290782 0.448552 BFGS: 38 19:57:46 -72.297461 0.462668 BFGS: 39 19:57:46 -72.304816 0.476270 BFGS: 40 19:57:46 -72.312726 0.488856 BFGS: 41 19:57:46 -72.320531 0.500423 BFGS: 42 19:57:46 -72.328280 0.509260 BFGS: 43 19:57:46 -72.335837 0.514597 BFGS: 44 19:57:46 -72.342952 0.516179 BFGS: 45 19:57:46 -72.349233 0.514169 BFGS: 46 19:57:46 -72.354115 0.509971 BFGS: 47 19:57:46 -72.356845 0.579815 BFGS: 48 19:57:46 -72.357242 0.608776 BFGS: 49 19:57:46 -72.357389 0.618344 BFGS: 50 19:57:46 -72.357628 0.637827 BFGS: 51 19:57:46 -72.357801 0.644858 BFGS: 52 19:57:46 -72.358629 0.663786 BFGS: 53 19:57:46 -72.360312 0.683201 BFGS: 54 19:57:46 -72.364981 0.708313 BFGS: 55 19:57:46 -72.374471 0.724067 BFGS: 56 19:57:46 -72.391161 0.720148 BFGS: 57 19:57:46 -72.409707 0.700255 BFGS: 58 19:57:46 -72.428770 0.674389 BFGS: 59 19:57:46 -72.447746 0.647798 BFGS: 60 19:57:46 -72.466333 0.622630 BFGS: 61 19:57:46 -72.484577 0.598614 BFGS: 62 19:57:46 -72.502811 0.573654 BFGS: 63 19:57:46 -72.521454 0.545017 BFGS: 64 19:57:46 -72.540693 0.510967 BFGS: 65 19:57:46 -72.560296 0.471771 BFGS: 66 19:57:46 -72.579353 0.430242 BFGS: 67 19:57:46 -72.596899 0.389917 BFGS: 68 19:57:46 -72.612891 0.351920 BFGS: 69 19:57:46 -72.627494 0.316189 BFGS: 70 19:57:46 -72.640883 0.282064 BFGS: 71 19:57:46 -72.653161 0.248674 BFGS: 72 19:57:46 -72.664334 0.215117 BFGS: 73 19:57:46 -72.674316 0.180409 BFGS: 74 19:57:46 -72.682926 0.143362 BFGS: 75 19:57:46 -72.689817 0.102740 BFGS: 76 19:57:46 -72.694280 0.059412 BFGS: 77 19:57:46 -72.696043 0.011117 BFGS: 78 19:57:46 -72.696065 0.004470 BFGS: 79 19:57:46 -72.696070 0.001342 BFGS: 80 19:57:46 -72.696072 0.000836 BFGS: 81 19:57:46 -72.696072 0.000342 BFGS: 82 19:57:46 -72.696072 0.000099 BFGS: 83 19:57:46 -72.696072 0.000011 BFGS: 84 19:57:46 -72.696072 0.000001 BFGS: 85 19:57:46 -72.696072 0.000000 BFGS: 86 19:57:46 -72.696072 0.000000 BFGS: 87 19:57:47 -72.696072 0.000000 BFGS: 88 19:57:47 -72.696072 0.000000 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