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_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_001 ==== 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 11:26:01 -71.856804 0.652806 BFGS: 1 11:26:01 -71.894839 0.613248 BFGS: 2 11:26:01 -72.054508 0.444760 BFGS: 3 11:26:01 -72.141582 0.364133 BFGS: 4 11:26:01 -72.165217 0.291706 BFGS: 5 11:26:01 -72.168268 0.275957 BFGS: 6 11:26:02 -72.181529 0.195506 BFGS: 7 11:26:02 -72.187803 0.173742 BFGS: 8 11:26:02 -72.192968 0.143605 BFGS: 9 11:26:02 -72.196234 0.108005 BFGS: 10 11:26:02 -72.198609 0.095306 BFGS: 11 11:26:02 -72.199523 0.101720 BFGS: 12 11:26:02 -72.199939 0.102805 BFGS: 13 11:26:02 -72.200530 0.103147 BFGS: 14 11:26:02 -72.201985 0.103308 BFGS: 15 11:26:02 -72.205291 0.120964 BFGS: 16 11:26:02 -72.209570 0.145584 BFGS: 17 11:26:02 -72.214087 0.151122 BFGS: 18 11:26:02 -72.218683 0.143755 BFGS: 19 11:26:02 -72.223082 0.126891 BFGS: 20 11:26:02 -72.227008 0.111221 BFGS: 21 11:26:02 -72.230262 0.141275 BFGS: 22 11:26:02 -72.232790 0.171123 BFGS: 23 11:26:02 -72.234737 0.199941 BFGS: 24 11:26:02 -72.236471 0.226817 BFGS: 25 11:26:02 -72.238418 0.251278 BFGS: 26 11:26:02 -72.240780 0.273681 BFGS: 27 11:26:02 -72.243560 0.294562 BFGS: 28 11:26:02 -72.246706 0.314159 BFGS: 29 11:26:02 -72.250187 0.332498 BFGS: 30 11:26:02 -72.254000 0.349551 BFGS: 31 11:26:02 -72.258163 0.365353 BFGS: 32 11:26:02 -72.262695 0.380053 BFGS: 33 11:26:02 -72.267612 0.393921 BFGS: 34 11:26:02 -72.272917 0.407322 BFGS: 35 11:26:02 -72.278597 0.420665 BFGS: 36 11:26:02 -72.284612 0.434314 BFGS: 37 11:26:02 -72.290782 0.448553 BFGS: 38 11:26:02 -72.297461 0.462669 BFGS: 39 11:26:02 -72.304816 0.476271 BFGS: 40 11:26:02 -72.312727 0.488857 BFGS: 41 11:26:02 -72.320532 0.500424 BFGS: 42 11:26:02 -72.328280 0.509264 BFGS: 43 11:26:02 -72.335839 0.514604 BFGS: 44 11:26:02 -72.342956 0.516190 BFGS: 45 11:26:02 -72.349246 0.514180 BFGS: 46 11:26:02 -72.354146 0.509926 BFGS: 47 11:26:02 -72.356913 0.579672 BFGS: 48 11:26:02 -72.357356 0.609351 BFGS: 49 11:26:02 -72.357527 0.620533 BFGS: 50 11:26:02 -72.357731 0.639779 BFGS: 51 11:26:02 -72.357850 0.645277 BFGS: 52 11:26:02 -72.358505 0.662487 BFGS: 53 11:26:02 -72.359778 0.679332 BFGS: 54 11:26:02 -72.363372 0.702019 BFGS: 55 11:26:02 -72.371335 0.719616 BFGS: 56 11:26:02 -72.385349 0.719558 BFGS: 57 11:26:02 -72.403861 0.701185 BFGS: 58 11:26:02 -72.422971 0.675285 BFGS: 59 11:26:02 -72.442073 0.647966 BFGS: 60 11:26:02 -72.460801 0.621966 BFGS: 61 11:26:02 -72.479125 0.597525 BFGS: 62 11:26:02 -72.497317 0.572912 BFGS: 63 11:26:02 -72.515802 0.545390 BFGS: 64 11:26:02 -72.534862 0.512792 BFGS: 65 11:26:02 -72.554386 0.474798 BFGS: 66 11:26:02 -72.573812 0.433221 BFGS: 67 11:26:02 -72.591761 0.392459 BFGS: 68 11:26:02 -72.608096 0.354108 BFGS: 69 11:26:02 -72.622960 0.318381 BFGS: 70 11:26:02 -72.636557 0.284731 BFGS: 71 11:26:02 -72.649030 0.252316 BFGS: 72 11:26:02 -72.660428 0.220233 BFGS: 73 11:26:02 -72.670704 0.187570 BFGS: 74 11:26:02 -72.679731 0.153230 BFGS: 75 11:26:02 -72.687240 0.116080 BFGS: 76 11:26:02 -72.692687 0.075927 BFGS: 77 11:26:02 -72.695625 0.032328 BFGS: 78 11:26:02 -72.696062 0.005151 BFGS: 79 11:26:02 -72.696068 0.003061 BFGS: 80 11:26:02 -72.696072 0.000770 BFGS: 81 11:26:02 -72.696072 0.000695 BFGS: 82 11:26:02 -72.696072 0.000183 BFGS: 83 11:26:03 -72.696072 0.000008 BFGS: 84 11:26:03 -72.696072 0.000001 BFGS: 85 11:26:03 -72.696072 0.000000 BFGS: 86 11:26:03 -72.696072 0.000000 BFGS: 87 11:26:03 -72.696072 0.000000 Minimization converged after 87 steps. Maximum force component: 5.49206043799289e-09 eV/Angstrom Maximum stress component: 4.0002852445945195e-10 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 0.00000000e+00 5.00000000e-01] [2.24124272e-01 5.00000000e-01 5.00000000e-01] [7.75875728e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.52483321e-53 0.00000000e+00] [2.03060609e-53 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 7.62188185e-37] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 7.80321765e-01 5.00000000e-01] [1.40783900e-37 2.19678235e-01 5.00000000e-01] [5.00000000e-01 2.80321765e-01 5.00000000e-01] [5.00000000e-01 7.19678235e-01 5.00000000e-01]] cellpar = Cell([[8.226499245555313, 6.5461785988808256e-37, 0.0], [1.4321885092534264e-36, 5.477575954712137, 0.0], [0.0, 0.0, 4.134117217536567]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.49206044e-09 -4.37026826e-46 0.00000000e+00] [ 5.49206044e-09 4.37026826e-46 0.00000000e+00] [-5.49206044e-09 -4.37026826e-46 0.00000000e+00] [ 5.49206044e-09 4.37026826e-46 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.09796023e-31 1.85669925e-31 0.00000000e+00] [ 1.62239091e-30 1.29100609e-67 0.00000000e+00] [-3.24478182e-30 -2.58201219e-67 0.00000000e+00] [ 1.52099148e-31 -4.13537560e-31 0.00000000e+00] [-1.29639689e-45 -4.95822471e-09 0.00000000e+00] [ 1.29639689e-45 4.95822471e-09 0.00000000e+00] [-1.29639689e-45 -4.95822471e-09 0.00000000e+00] [ 1.29639689e-45 4.95822471e-09 0.00000000e+00]] stress = [-4.00028524e-10 -3.88686921e-10 -1.96573922e-10 0.00000000e+00 0.00000000e+00 -2.73537573e-34] energy per atom = -4.5435045251493325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0