element(s): ['Al', 'Mg'] AFLOW prototype label: A14B13_cI54_229_ef_ah Parameter names: ['a', 'x2', 'x3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1979', '0.30143022', '0.82851949', '0.65593532'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg', 'Mg'] representative atom coordinates = [[0.30143022 0. 0. ] [0.32851949 0.32851949 0.32851949] [0. 0. 0. ] [0. 0.65593532 0.65593532]] spacegroup = 229 cell = [[10.1979, 0, 0], [0, 10.1979, 0], [0, 0, 10.1979]] ========================================= Step Time Energy fmax BFGS: 0 15:33:32 -118.877956 0.527783 BFGS: 1 15:33:33 -118.978861 0.495562 BFGS: 2 15:33:33 -119.498138 0.332054 BFGS: 3 15:33:34 -119.804108 0.257084 BFGS: 4 15:33:34 -119.943051 0.383023 BFGS: 5 15:33:35 -119.982472 0.399555 BFGS: 6 15:33:36 -120.079312 0.367379 BFGS: 7 15:33:36 -120.183512 0.172442 BFGS: 8 15:33:36 -120.221958 0.158577 BFGS: 9 15:33:37 -120.233821 0.161081 BFGS: 10 15:33:37 -120.235216 0.159674 BFGS: 11 15:33:37 -120.254037 0.142297 BFGS: 12 15:33:38 -120.271253 0.126297 BFGS: 13 15:33:39 -120.287885 0.111115 BFGS: 14 15:33:39 -120.303677 0.096444 BFGS: 15 15:33:40 -120.318154 0.082119 BFGS: 16 15:33:40 -120.330898 0.075397 BFGS: 17 15:33:41 -120.341622 0.075332 BFGS: 18 15:33:41 -120.350168 0.072955 BFGS: 19 15:33:42 -120.356466 0.068059 BFGS: 20 15:33:42 -120.360550 0.059735 BFGS: 21 15:33:42 -120.362559 0.046479 BFGS: 22 15:33:43 -120.363355 0.036769 BFGS: 23 15:33:43 -120.364950 0.014241 BFGS: 24 15:33:44 -120.365367 0.008397 BFGS: 25 15:33:44 -120.365454 0.003071 BFGS: 26 15:33:44 -120.365464 0.001060 BFGS: 27 15:33:45 -120.365467 0.000282 BFGS: 28 15:33:45 -120.365467 0.000082 BFGS: 29 15:33:46 -120.365467 0.000015 BFGS: 30 15:33:46 -120.365467 0.000001 BFGS: 31 15:33:47 -120.365467 0.000000 BFGS: 32 15:33:47 -120.365467 0.000000 Minimization converged after 32 steps. Maximum force component: 1.15160562981281e-09 eV/Angstrom Maximum stress component: 1.6198948182609303e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[3.04712270e-01 0.00000000e+00 0.00000000e+00] [6.95287730e-01 0.00000000e+00 3.71171474e-36] [4.35471234e-17 3.04712270e-01 0.00000000e+00] [4.35471234e-17 6.95287730e-01 0.00000000e+00] [4.35471234e-17 7.45548156e-35 3.04712270e-01] [4.35471234e-17 2.23664447e-34 6.95287730e-01] [8.04712270e-01 5.00000000e-01 5.00000000e-01] [1.95287730e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.04712270e-01 5.00000000e-01] [5.00000000e-01 1.95287730e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.04712270e-01] [5.00000000e-01 5.00000000e-01 1.95287730e-01] [3.29886622e-01 3.29886622e-01 3.29886622e-01] [6.70113378e-01 6.70113378e-01 3.29886622e-01] [6.70113378e-01 3.29886622e-01 6.70113378e-01] [3.29886622e-01 6.70113378e-01 6.70113378e-01] [3.29886622e-01 3.29886622e-01 6.70113378e-01] [6.70113378e-01 6.70113378e-01 6.70113378e-01] [3.29886622e-01 6.70113378e-01 3.29886622e-01] [6.70113378e-01 3.29886622e-01 3.29886622e-01] [8.29886622e-01 8.29886622e-01 8.29886622e-01] [1.70113378e-01 1.70113378e-01 8.29886622e-01] [1.70113378e-01 8.29886622e-01 1.70113378e-01] [8.29886622e-01 1.70113378e-01 1.70113378e-01] [8.29886622e-01 8.29886622e-01 1.70113378e-01] [1.70113378e-01 1.70113378e-01 1.70113378e-01] [8.29886622e-01 1.70113378e-01 8.29886622e-01] [1.70113378e-01 8.29886622e-01 8.29886622e-01] [4.35471234e-17 5.88133793e-65 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.70052730e-01 6.70052730e-01] [4.35471234e-17 3.29947270e-01 6.70052730e-01] [1.19810439e-36 6.70052730e-01 3.29947270e-01] [6.38293051e-36 3.29947270e-01 3.29947270e-01] [6.70052730e-01 7.45548156e-35 6.70052730e-01] [6.70052730e-01 8.38741675e-35 3.29947270e-01] [3.29947270e-01 1.86387039e-34 6.70052730e-01] [3.29947270e-01 1.30470927e-34 3.29947270e-01] [6.70052730e-01 6.70052730e-01 0.00000000e+00] [3.29947270e-01 6.70052730e-01 0.00000000e+00] [6.70052730e-01 3.29947270e-01 0.00000000e+00] [3.29947270e-01 3.29947270e-01 0.00000000e+00] [5.00000000e-01 1.70052730e-01 1.70052730e-01] [5.00000000e-01 8.29947270e-01 1.70052730e-01] [5.00000000e-01 1.70052730e-01 8.29947270e-01] [5.00000000e-01 8.29947270e-01 8.29947270e-01] [1.70052730e-01 5.00000000e-01 1.70052730e-01] [1.70052730e-01 5.00000000e-01 8.29947270e-01] [8.29947270e-01 5.00000000e-01 1.70052730e-01] [8.29947270e-01 5.00000000e-01 8.29947270e-01] [1.70052730e-01 1.70052730e-01 5.00000000e-01] [8.29947270e-01 1.70052730e-01 5.00000000e-01] [1.70052730e-01 8.29947270e-01 5.00000000e-01] [8.29947270e-01 8.29947270e-01 5.00000000e-01]] cellpar = Cell([[10.332960680458012, -7.955586595027801e-33, 1.924895459700002e-32], [-4.8586129086257435e-32, 10.332960680458012, 2.584643408077712e-18], [-1.990753385577865e-32, 2.584643408077761e-18, 10.332960680458012]]) forces = [[ 1.15160563e-09 -8.86647941e-43 2.14529070e-42] [-1.15160563e-09 8.86647941e-43 -2.14529070e-42] [ 2.12272623e-32 1.15160563e-09 2.88057798e-28] [ 5.41491074e-42 -1.15160563e-09 -2.88057798e-28] [-2.21868918e-42 2.88057798e-28 1.15160563e-09] [-2.12272623e-32 -2.88057798e-28 -1.15160563e-09] [ 1.15160563e-09 -8.86647940e-43 2.65340779e-33] [-1.15160563e-09 -6.63351946e-33 -2.14529070e-42] [ 1.06136311e-32 1.15160563e-09 2.88059125e-28] [-2.65340778e-33 -1.15160563e-09 -2.88063105e-28] [-2.21868918e-42 2.88060451e-28 1.15160563e-09] [-2.12272623e-32 -2.88055145e-28 -1.15160563e-09] [-1.43736463e-10 -1.43736463e-10 -1.43736463e-10] [ 1.43736463e-10 1.43736463e-10 -1.43736463e-10] [ 1.43736463e-10 -1.43736463e-10 1.43736463e-10] [-1.43736463e-10 1.43736463e-10 1.43736463e-10] [-1.43736463e-10 -1.43736463e-10 1.43736463e-10] [ 1.43736463e-10 1.43736463e-10 1.43736463e-10] [-1.43736463e-10 1.43736463e-10 -1.43736463e-10] [ 1.43736463e-10 -1.43736463e-10 -1.43736463e-10] [-1.43736463e-10 -1.43736463e-10 -1.43736463e-10] [ 1.43736463e-10 1.43736463e-10 -1.43736463e-10] [ 1.43736463e-10 -1.43736463e-10 1.43736463e-10] [-1.43736463e-10 1.43736463e-10 1.43736463e-10] [-1.43736463e-10 -1.43736463e-10 1.43736463e-10] [ 1.43736463e-10 1.43736463e-10 1.43736463e-10] [-1.43736463e-10 1.43736463e-10 -1.43736463e-10] [ 1.43736463e-10 -1.43736463e-10 -1.43736463e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.13841781e-42 1.71741823e-10 1.71741823e-10] [ 4.76660501e-43 -1.71741823e-10 1.71741823e-10] [-4.76660501e-43 1.71741823e-10 -1.71741823e-10] [ 1.13841781e-42 -1.71741823e-10 -1.71741823e-10] [ 1.71741823e-10 4.29587785e-29 1.71741823e-10] [ 1.71741823e-10 -4.29587785e-29 -1.71741823e-10] [-1.71741823e-10 4.29587785e-29 1.71741823e-10] [-1.71741823e-10 -4.29587785e-29 -1.71741823e-10] [ 1.71741823e-10 1.71741823e-10 4.29587785e-29] [-1.71741823e-10 1.71741823e-10 4.29587785e-29] [ 1.71741823e-10 -1.71741823e-10 -4.29587785e-29] [-1.71741823e-10 -1.71741823e-10 -4.29587785e-29] [-1.13841781e-42 1.71741823e-10 1.71741823e-10] [ 1.06136311e-32 -1.71741823e-10 1.71741823e-10] [-4.76660501e-43 1.71741823e-10 -1.71741823e-10] [ 1.13841781e-42 -1.71741823e-10 -1.71741823e-10] [ 1.71741823e-10 4.29587785e-29 1.71741823e-10] [ 1.71741823e-10 -4.29481649e-29 -1.71741823e-10] [-1.71741823e-10 4.29587785e-29 1.71741823e-10] [-1.71741823e-10 -4.29587785e-29 -1.71741823e-10] [ 1.71741823e-10 1.71741823e-10 4.29587785e-29] [-1.71741823e-10 1.71741823e-10 4.29693922e-29] [ 1.71741823e-10 -1.71741823e-10 -4.29587785e-29] [-1.71741823e-10 -1.71741823e-10 -4.29587785e-29]] stress = [ 1.61989482e-11 1.61989482e-11 1.61989482e-11 -6.25722694e-29 0.00000000e+00 8.21960390e-60] energy per atom = -2.2289901286682325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0