element(s): ['Al', 'Ni'] AFLOW prototype label: A4B3_cI112_230_af_g Parameter names: ['a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3441', '0.74197065', '0.3690198'] model name: EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.74197065 0. 0.25 ] [0.125 0.3690198 0.8809802 ]] spacegroup = 230 cell = [[11.3441, 0, 0], [0, 11.3441, 0], [0, 0, 11.3441]] ========================================= Step Time Energy fmax BFGS: 0 18:23:51 -477.539457 0.1937 BFGS: 1 18:23:51 -477.549632 0.1945 BFGS: 2 18:23:51 -477.571569 0.1959 BFGS: 3 18:23:51 -477.574345 0.1949 BFGS: 4 18:23:51 -477.599850 0.1811 BFGS: 5 18:23:51 -477.617642 0.1658 BFGS: 6 18:23:51 -477.630204 0.1495 BFGS: 7 18:23:51 -477.640199 0.1341 BFGS: 8 18:23:51 -477.652916 0.1178 BFGS: 9 18:23:51 -477.668285 0.1077 BFGS: 10 18:23:51 -477.685564 0.1149 BFGS: 11 18:23:51 -477.703770 0.1138 BFGS: 12 18:23:51 -477.721860 0.1060 BFGS: 13 18:23:51 -477.738722 0.0923 BFGS: 14 18:23:51 -477.753193 0.0734 BFGS: 15 18:23:51 -477.764089 0.0493 BFGS: 16 18:23:51 -477.770136 0.0194 BFGS: 17 18:23:51 -477.770857 0.0033 BFGS: 18 18:23:51 -477.770885 0.0015 BFGS: 19 18:23:52 -477.770897 0.0000 BFGS: 20 18:23:52 -477.770897 0.0000 BFGS: 21 18:23:52 -477.770897 0.0000 BFGS: 22 18:23:52 -477.770897 0.0000 BFGS: 23 18:23:52 -477.770897 0.0000 Minimization converged after 23 steps. Maximum force component: 4.568794430085472e-09 eV/Angstrom Maximum stress component: 2.0695790813866942e-10 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', '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', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 3.62123636e-33 5.00000000e-01] [5.32840618e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.99553755e-33] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.06174313e-34 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.79753461e-33 0.00000000e+00] [5.45680151e-33 0.00000000e+00 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.41697770e-01 0.00000000e+00 2.50000000e-01] [7.58302230e-01 9.41179826e-33 7.50000000e-01] [2.58302230e-01 5.00000000e-01 2.50000000e-01] [2.41697770e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.41697770e-01 0.00000000e+00] [7.50000000e-01 7.58302230e-01 1.00779691e-33] [2.50000000e-01 2.58302230e-01 5.00000000e-01] [7.50000000e-01 2.41697770e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 7.41697770e-01] [1.61136432e-32 7.50000000e-01 7.58302230e-01] [5.00000000e-01 2.50000000e-01 2.58302230e-01] [5.00000000e-01 7.50000000e-01 2.41697770e-01] [7.50000000e-01 9.91697770e-01 0.00000000e+00] [7.50000000e-01 8.30223030e-03 5.00000000e-01] [2.50000000e-01 5.08302230e-01 1.96264178e-32] [2.50000000e-01 4.91697770e-01 5.00000000e-01] [4.91697770e-01 5.00000000e-01 2.50000000e-01] [5.08302230e-01 3.21128507e-33 2.50000000e-01] [8.30223030e-03 5.00000000e-01 7.50000000e-01] [9.91697770e-01 0.00000000e+00 7.50000000e-01] [7.38270508e-33 2.50000000e-01 5.08302230e-01] [5.00000000e-01 2.50000000e-01 4.91697770e-01] [1.21973290e-33 7.50000000e-01 9.91697770e-01] [5.00000000e-01 7.50000000e-01 8.30223030e-03] [2.58302230e-01 1.11711725e-32 7.50000000e-01] [2.41697770e-01 1.14700953e-32 2.50000000e-01] [7.41697770e-01 5.00000000e-01 7.50000000e-01] [7.58302230e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.58302230e-01 7.00333446e-34] [2.50000000e-01 2.41697770e-01 2.71592727e-33] [7.50000000e-01 7.41697770e-01 5.00000000e-01] [2.50000000e-01 7.58302230e-01 5.00000000e-01] [2.61285456e-32 7.50000000e-01 2.58302230e-01] [1.20050788e-32 2.50000000e-01 2.41697770e-01] [5.00000000e-01 7.50000000e-01 7.41697770e-01] [5.00000000e-01 2.50000000e-01 7.58302230e-01] [7.50000000e-01 5.08302230e-01 5.00000000e-01] [7.50000000e-01 4.91697770e-01 0.00000000e+00] [2.50000000e-01 9.91697770e-01 5.00000000e-01] [2.50000000e-01 8.30223030e-03 1.57849928e-32] [8.30223030e-03 1.62272384e-32 2.50000000e-01] [9.91697770e-01 5.00000000e-01 2.50000000e-01] [4.91697770e-01 0.00000000e+00 7.50000000e-01] [5.08302230e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.91697770e-01] [1.99654146e-32 2.50000000e-01 8.30223030e-03] [5.00000000e-01 7.50000000e-01 5.08302230e-01] [0.00000000e+00 7.50000000e-01 4.91697770e-01] [1.25000000e-01 3.69682613e-01 8.80317387e-01] [3.75000000e-01 6.30317387e-01 3.80317387e-01] [8.75000000e-01 8.69682613e-01 6.19682613e-01] [6.25000000e-01 1.30317387e-01 1.19682613e-01] [8.80317387e-01 1.25000000e-01 3.69682613e-01] [3.80317387e-01 3.75000000e-01 6.30317387e-01] [6.19682613e-01 8.75000000e-01 8.69682613e-01] [1.19682613e-01 6.25000000e-01 1.30317387e-01] [3.69682613e-01 8.80317387e-01 1.25000000e-01] [6.30317387e-01 3.80317387e-01 3.75000000e-01] [8.69682613e-01 6.19682613e-01 8.75000000e-01] [1.30317387e-01 1.19682613e-01 6.25000000e-01] [1.19682613e-01 3.75000000e-01 3.69682613e-01] [3.80317387e-01 6.25000000e-01 8.69682613e-01] [6.19682613e-01 1.25000000e-01 6.30317387e-01] [8.80317387e-01 8.75000000e-01 1.30317387e-01] [8.75000000e-01 1.30317387e-01 8.80317387e-01] [1.25000000e-01 6.30317387e-01 6.19682613e-01] [6.25000000e-01 8.69682613e-01 3.80317387e-01] [3.75000000e-01 3.69682613e-01 1.19682613e-01] [6.30317387e-01 6.19682613e-01 1.25000000e-01] [1.30317387e-01 8.80317387e-01 8.75000000e-01] [3.69682613e-01 1.19682613e-01 3.75000000e-01] [8.69682613e-01 3.80317387e-01 6.25000000e-01] [8.75000000e-01 6.30317387e-01 1.19682613e-01] [6.25000000e-01 3.69682613e-01 6.19682613e-01] [1.25000000e-01 1.30317387e-01 3.80317387e-01] [3.75000000e-01 8.69682613e-01 8.80317387e-01] [1.19682613e-01 8.75000000e-01 6.30317387e-01] [6.19682613e-01 6.25000000e-01 3.69682613e-01] [3.80317387e-01 1.25000000e-01 1.30317387e-01] [8.80317387e-01 3.75000000e-01 8.69682613e-01] [6.30317387e-01 1.19682613e-01 8.75000000e-01] [3.69682613e-01 6.19682613e-01 6.25000000e-01] [1.30317387e-01 3.80317387e-01 1.25000000e-01] [8.69682613e-01 8.80317387e-01 3.75000000e-01] [3.75000000e-01 1.30317387e-01 6.19682613e-01] [1.25000000e-01 8.69682613e-01 1.19682613e-01] [6.25000000e-01 6.30317387e-01 8.80317387e-01] [8.75000000e-01 3.69682613e-01 3.80317387e-01] [6.19682613e-01 3.75000000e-01 1.30317387e-01] [1.19682613e-01 1.25000000e-01 8.69682613e-01] [8.80317387e-01 6.25000000e-01 6.30317387e-01] [3.80317387e-01 8.75000000e-01 3.69682613e-01] [1.30317387e-01 6.19682613e-01 3.75000000e-01] [8.69682613e-01 1.19682613e-01 1.25000000e-01] [6.30317387e-01 8.80317387e-01 6.25000000e-01] [3.69682613e-01 3.80317387e-01 8.75000000e-01]] cellpar = Cell([[11.275075916880265, 5.347326317108275e-32, -4.1725937922618807e-32], [-3.6290616470109597e-32, 11.275075916880265, -1.905885954054229e-18], [-1.5503157915393339e-31, -1.9058859540541843e-18, 11.275075916880265]]) forces = [[-4.63253468e-32 -4.63253468e-32 -6.94880203e-32] [ 9.26506937e-32 -1.38976041e-31 2.69989912e-31] [-2.82295082e-31 1.91092056e-31 -1.10022699e-31] [-1.85301387e-31 1.62138714e-31 -4.63253468e-32] [-6.94880203e-32 -4.63253468e-32 9.26506937e-32] [ 8.60628775e-64 -6.94880203e-32 -4.63253468e-32] [ 2.66370744e-31 -3.24277428e-31 1.38976041e-31] [ 7.52786886e-32 -2.77952081e-31 4.69837162e-50] [-4.63253468e-32 -9.26506937e-32 1.27394704e-31] [ 2.20045398e-31 4.05346785e-32 -1.15813367e-31] [-2.31626734e-32 9.26506937e-32 -5.64590165e-31] [-1.38976041e-31 2.77952081e-31 -2.08464061e-31] [ 1.27394704e-31 -9.26506937e-32 -4.86416142e-31] [-1.15813367e-31 1.62138714e-31 -1.85301387e-31] [-2.31626734e-32 4.05346785e-32 2.89533418e-31] [-2.89533418e-31 -6.94880203e-32 3.24277428e-31] [-4.56879443e-09 2.66370744e-31 -2.08464061e-31] [ 4.56879443e-09 -9.26506937e-32 3.01114754e-31] [ 4.56879443e-09 1.15813367e-32 9.26506937e-32] [-4.56879443e-09 -2.43208071e-31 -4.63253468e-32] [-4.63253468e-31 -4.56879443e-09 7.72403397e-28] [ 4.63253468e-31 4.56879443e-09 -7.72229677e-28] [-1.04232030e-31 4.56879443e-09 -7.71893818e-28] [-4.63253468e-32 -4.56879443e-09 7.72455513e-28] [ 5.21160153e-32 7.72264421e-28 -4.56879443e-09] [ 3.01114754e-31 -7.72194933e-28 4.56879443e-09] [-3.70602775e-31 -7.72426559e-28 4.56879443e-09] [-9.26506936e-32 7.72449722e-28 -4.56879443e-09] [ 3.22105927e-31 -4.56879443e-09 7.72635023e-28] [-3.18486760e-31 4.56879443e-09 -7.72553954e-28] [-2.31626734e-32 4.56879443e-09 -7.71824330e-28] [-3.70602775e-31 -4.56879443e-09 7.71905399e-28] [-4.56879443e-09 -3.57030896e-31 -1.91092056e-31] [ 4.56879443e-09 3.01114755e-31 -2.02673392e-31] [ 4.56879443e-09 -2.13711854e-31 4.63253468e-32] [-4.56879443e-09 3.24277428e-31 3.01114755e-31] [ 3.12696091e-31 -7.72322327e-28 4.56879443e-09] [-3.47440101e-31 7.72449722e-28 -4.56879443e-09] [ 1.21604036e-31 7.72820325e-28 -4.56879443e-09] [-2.08464061e-31 -7.72304955e-28 4.56879443e-09] [ 4.56879443e-09 -2.31626734e-32 4.05346785e-32] [-4.56879443e-09 -2.16680002e-41 1.62138714e-31] [-4.56879443e-09 2.89533416e-33 1.38976041e-31] [ 4.56879443e-09 -5.79066835e-32 -1.12918033e-31] [ 2.31626734e-32 4.56879443e-09 -7.72287583e-28] [ 1.38795082e-31 -4.56879443e-09 7.72496047e-28] [-6.00781842e-32 -4.56879443e-09 7.72270211e-28] [-8.10693570e-32 4.56879443e-09 -7.72519210e-28] [-4.63253469e-32 -7.72079119e-28 4.56879443e-09] [-2.08464061e-31 7.72345490e-28 -4.56879443e-09] [-1.85301387e-31 7.72241258e-28 -4.56879443e-09] [-4.63253469e-32 -7.72403397e-28 4.56879443e-09] [-2.06292560e-31 4.56879443e-09 -7.72467094e-28] [ 2.20045398e-31 -4.56879443e-09 7.72357071e-28] [-8.10693570e-32 -4.56879443e-09 7.72193485e-28] [-1.10022699e-31 4.56879443e-09 -7.72194933e-28] [ 4.56879443e-09 2.08464061e-31 -1.27394704e-31] [-4.56879443e-09 -1.67929382e-31 1.44766709e-32] [-4.56879443e-09 6.94880202e-32 2.89533419e-33] [ 4.56879443e-09 -9.26506937e-32 -2.20045398e-31] [-2.08464061e-31 7.72333909e-28 -4.56879443e-09] [ 1.58519546e-31 -7.72218095e-28 4.56879443e-09] [-9.26506938e-32 -7.72148607e-28 4.56879443e-09] [-1.10022699e-31 7.72377339e-28 -4.56879443e-09] [ 6.94880203e-32 1.02901992e-09 -1.02901992e-09] [ 1.74610221e-41 -1.02901992e-09 -1.02901992e-09] [ 4.05346785e-32 1.02901992e-09 1.02901992e-09] [ 4.63253468e-32 -1.02901992e-09 1.02901992e-09] [-1.02901992e-09 -1.73987026e-28 1.02901992e-09] [-1.02901992e-09 1.73859631e-28 -1.02901992e-09] [ 1.02901992e-09 -1.73187914e-28 1.02901992e-09] [ 1.02901992e-09 1.74044933e-28 -1.02901992e-09] [ 1.02901992e-09 -1.02901992e-09 1.73894375e-28] [-1.02901992e-09 -1.02901992e-09 1.74033352e-28] [ 1.02901992e-09 1.02901992e-09 -1.73546935e-28] [-1.02901992e-09 1.02901992e-09 -1.73848050e-28] [ 1.02901992e-09 -1.74033352e-28 1.02901992e-09] [-1.02901992e-09 -1.73917538e-28 1.02901992e-09] [ 1.02901992e-09 1.74010189e-28 -1.02901992e-09] [-1.02901992e-09 1.73975445e-28 -1.02901992e-09] [ 2.20045398e-31 -1.02901992e-09 -1.02901992e-09] [ 6.36973519e-32 -1.02901992e-09 1.02901992e-09] [ 5.79066836e-32 1.02901992e-09 -1.02901992e-09] [-1.15813367e-31 1.02901992e-09 1.02901992e-09] [-1.02901992e-09 1.02901992e-09 -1.73874108e-28] [-1.02901992e-09 -1.02901992e-09 1.73963863e-28] [ 1.02901992e-09 1.02901992e-09 -1.74010189e-28] [ 1.02901992e-09 -1.02901992e-09 1.73952282e-28] [-3.01114755e-31 -1.02901992e-09 1.02901992e-09] [ 1.04232030e-31 1.02901992e-09 1.02901992e-09] [-3.47440101e-32 -1.02901992e-09 -1.02901992e-09] [-1.38976041e-31 1.02901992e-09 -1.02901992e-09] [ 1.02901992e-09 1.73911747e-28 -1.02901992e-09] [ 1.02901992e-09 -1.74102840e-28 1.02901992e-09] [-1.02901992e-09 1.73940701e-28 -1.02901992e-09] [-1.02901992e-09 -1.73963863e-28 1.02901992e-09] [-1.02901992e-09 1.02901992e-09 -1.73801725e-28] [ 1.02901992e-09 1.02901992e-09 -1.74166537e-28] [-1.02901992e-09 -1.02901992e-09 1.73760466e-28] [ 1.02901992e-09 -1.02901992e-09 1.73963863e-28] [-3.01114755e-31 -1.02901992e-09 1.02901992e-09] [ 3.44544767e-31 1.02901992e-09 1.02901992e-09] [-2.27283733e-31 -1.02901992e-09 -1.02901992e-09] [ 2.89533418e-32 1.02901992e-09 -1.02901992e-09] [ 1.02901992e-09 1.74047466e-28 -1.02901992e-09] [ 1.02901992e-09 -1.73952282e-28 1.02901992e-09] [-1.02901992e-09 1.73911747e-28 -1.02901992e-09] [-1.02901992e-09 -1.73975445e-28 1.02901992e-09] [-1.02901992e-09 1.02901992e-09 -1.73593261e-28] [ 1.02901992e-09 1.02901992e-09 -1.74189700e-28] [-1.02901992e-09 -1.02901992e-09 1.73882794e-28] [ 1.02901992e-09 -1.02901992e-09 1.74126002e-28]] stress = [ 2.06957908e-10 2.06957908e-10 2.06957908e-10 -1.01814484e-25 2.58553394e-34 -9.31507554e-50] energy per atom = -4.256148822914146 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0