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_Mishin_2004_NiAl__MO_101214310689_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 16:43:41 -475.933688 0.259367 BFGS: 1 16:43:41 -475.993452 0.250343 BFGS: 2 16:43:42 -476.058102 0.228205 BFGS: 3 16:43:43 -476.060516 0.226286 BFGS: 4 16:43:44 -476.091315 0.202882 BFGS: 5 16:43:44 -476.118946 0.180680 BFGS: 6 16:43:45 -476.143837 0.159234 BFGS: 7 16:43:45 -476.165915 0.138328 BFGS: 8 16:43:46 -476.185106 0.117861 BFGS: 9 16:43:47 -476.201418 0.097774 BFGS: 10 16:43:48 -476.214931 0.078030 BFGS: 11 16:43:49 -476.225784 0.058629 BFGS: 12 16:43:50 -476.234165 0.045928 BFGS: 13 16:43:50 -476.240329 0.039633 BFGS: 14 16:43:51 -476.244662 0.033280 BFGS: 15 16:43:52 -476.247666 0.032390 BFGS: 16 16:43:53 -476.250239 0.026224 BFGS: 17 16:43:54 -476.253302 0.013860 BFGS: 18 16:43:54 -476.254232 0.005135 BFGS: 19 16:43:54 -476.254353 0.000826 BFGS: 20 16:43:55 -476.254357 0.000143 BFGS: 21 16:43:56 -476.254357 0.000038 BFGS: 22 16:43:57 -476.254357 0.000018 BFGS: 23 16:43:58 -476.254357 0.000002 BFGS: 24 16:43:58 -476.254357 0.000000 BFGS: 25 16:43:59 -476.254357 0.000000 Minimization converged after 25 steps. Maximum force component: 6.984866642645572e-09 eV/Angstrom Maximum stress component: 2.888590031669426e-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 = [[4.87902253e-33 8.60248708e-33 8.98767307e-34] [5.00000000e-01 1.01832390e-32 5.00000000e-01] [6.41976648e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.46077972e-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] [4.87902253e-33 5.00000000e-01 4.01503328e-33] [5.00000000e-01 1.16839750e-32 0.00000000e+00] [7.44692912e-33 8.64646493e-33 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] [7.41418780e-01 1.30055836e-32 2.50000000e-01] [7.58581220e-01 2.82867749e-33 7.50000000e-01] [2.58581220e-01 5.00000000e-01 2.50000000e-01] [2.41418780e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.41418780e-01 9.06865560e-33] [7.50000000e-01 7.58581220e-01 0.00000000e+00] [2.50000000e-01 2.58581220e-01 5.00000000e-01] [7.50000000e-01 2.41418780e-01 5.00000000e-01] [1.25827027e-32 2.50000000e-01 7.41418780e-01] [0.00000000e+00 7.50000000e-01 7.58581220e-01] [5.00000000e-01 2.50000000e-01 2.58581220e-01] [5.00000000e-01 7.50000000e-01 2.41418780e-01] [7.50000000e-01 9.91418780e-01 7.81897122e-33] [7.50000000e-01 8.58121964e-03 5.00000000e-01] [2.50000000e-01 5.08581220e-01 8.70134972e-33] [2.50000000e-01 4.91418780e-01 5.00000000e-01] [4.91418780e-01 5.00000000e-01 2.50000000e-01] [5.08581220e-01 2.99966471e-33 2.50000000e-01] [8.58121964e-03 5.00000000e-01 7.50000000e-01] [9.91418780e-01 1.49117745e-32 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.08581220e-01] [5.00000000e-01 2.50000000e-01 4.91418780e-01] [6.93336511e-33 7.50000000e-01 9.91418780e-01] [5.00000000e-01 7.50000000e-01 8.58121964e-03] [2.58581220e-01 1.00396941e-32 7.50000000e-01] [2.41418780e-01 1.23701866e-32 2.50000000e-01] [7.41418780e-01 5.00000000e-01 7.50000000e-01] [7.58581220e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.58581220e-01 5.09373044e-33] [2.50000000e-01 2.41418780e-01 2.13142960e-32] [7.50000000e-01 7.41418780e-01 5.00000000e-01] [2.50000000e-01 7.58581220e-01 5.00000000e-01] [1.00148397e-32 7.50000000e-01 2.58581220e-01] [2.61928749e-32 2.50000000e-01 2.41418780e-01] [5.00000000e-01 7.50000000e-01 7.41418780e-01] [5.00000000e-01 2.50000000e-01 7.58581220e-01] [7.50000000e-01 5.08581220e-01 5.00000000e-01] [7.50000000e-01 4.91418780e-01 1.31216860e-32] [2.50000000e-01 9.91418780e-01 5.00000000e-01] [2.50000000e-01 8.58121964e-03 7.54283213e-33] [8.58121964e-03 1.33961100e-32 2.50000000e-01] [9.91418780e-01 5.00000000e-01 2.50000000e-01] [4.91418780e-01 2.45166122e-32 7.50000000e-01] [5.08581220e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.91418780e-01] [2.15704098e-32 2.50000000e-01 8.58121964e-03] [5.00000000e-01 7.50000000e-01 5.08581220e-01] [3.05580157e-32 7.50000000e-01 4.91418780e-01] [1.25000000e-01 3.69744408e-01 8.80255592e-01] [3.75000000e-01 6.30255592e-01 3.80255592e-01] [8.75000000e-01 8.69744408e-01 6.19744408e-01] [6.25000000e-01 1.30255592e-01 1.19744408e-01] [8.80255592e-01 1.25000000e-01 3.69744408e-01] [3.80255592e-01 3.75000000e-01 6.30255592e-01] [6.19744408e-01 8.75000000e-01 8.69744408e-01] [1.19744408e-01 6.25000000e-01 1.30255592e-01] [3.69744408e-01 8.80255592e-01 1.25000000e-01] [6.30255592e-01 3.80255592e-01 3.75000000e-01] [8.69744408e-01 6.19744408e-01 8.75000000e-01] [1.30255592e-01 1.19744408e-01 6.25000000e-01] [1.19744408e-01 3.75000000e-01 3.69744408e-01] [3.80255592e-01 6.25000000e-01 8.69744408e-01] [6.19744408e-01 1.25000000e-01 6.30255592e-01] [8.80255592e-01 8.75000000e-01 1.30255592e-01] [8.75000000e-01 1.30255592e-01 8.80255592e-01] [1.25000000e-01 6.30255592e-01 6.19744408e-01] [6.25000000e-01 8.69744408e-01 3.80255592e-01] [3.75000000e-01 3.69744408e-01 1.19744408e-01] [6.30255592e-01 6.19744408e-01 1.25000000e-01] [1.30255592e-01 8.80255592e-01 8.75000000e-01] [3.69744408e-01 1.19744408e-01 3.75000000e-01] [8.69744408e-01 3.80255592e-01 6.25000000e-01] [8.75000000e-01 6.30255592e-01 1.19744408e-01] [6.25000000e-01 3.69744408e-01 6.19744408e-01] [1.25000000e-01 1.30255592e-01 3.80255592e-01] [3.75000000e-01 8.69744408e-01 8.80255592e-01] [1.19744408e-01 8.75000000e-01 6.30255592e-01] [6.19744408e-01 6.25000000e-01 3.69744408e-01] [3.80255592e-01 1.25000000e-01 1.30255592e-01] [8.80255592e-01 3.75000000e-01 8.69744408e-01] [6.30255592e-01 1.19744408e-01 8.75000000e-01] [3.69744408e-01 6.19744408e-01 6.25000000e-01] [1.30255592e-01 3.80255592e-01 1.25000000e-01] [8.69744408e-01 8.80255592e-01 3.75000000e-01] [3.75000000e-01 1.30255592e-01 6.19744408e-01] [1.25000000e-01 8.69744408e-01 1.19744408e-01] [6.25000000e-01 6.30255592e-01 8.80255592e-01] [8.75000000e-01 3.69744408e-01 3.80255592e-01] [6.19744408e-01 3.75000000e-01 1.30255592e-01] [1.19744408e-01 1.25000000e-01 8.69744408e-01] [8.80255592e-01 6.25000000e-01 6.30255592e-01] [3.80255592e-01 8.75000000e-01 3.69744408e-01] [1.30255592e-01 6.19744408e-01 3.75000000e-01] [8.69744408e-01 1.19744408e-01 1.25000000e-01] [6.30255592e-01 8.80255592e-01 6.25000000e-01] [3.69744408e-01 3.80255592e-01 8.75000000e-01]] cellpar = Cell([[11.40438479131652, 1.7962999049483954e-32, -1.3681659252568067e-32], [1.7439016339240134e-33, 11.40438479131652, -4.675634574762058e-19], [1.1973214955764122e-32, -4.675634574761946e-19, 11.40438479131652]]) forces = [[ 9.37132636e-32 1.40569895e-31 -5.76316457e-51] [-9.37132636e-32 9.37132636e-32 4.68566318e-32] [ 4.68566318e-32 7.49706109e-31 8.49276452e-31] [ 1.87426527e-31 -2.34283159e-32 4.21709686e-31] [ 6.55992846e-31 -4.68566318e-32 -4.68566318e-31] [ 4.68566318e-32 -9.37132636e-32 9.37132636e-32] [-7.02849477e-31 -4.68566318e-31 -9.37132636e-32] [-1.35174745e-64 -5.62279582e-31 -4.68566318e-32] [-2.81139791e-31 -3.71924515e-31 -1.52284053e-31] [ 8.19991057e-32 7.02849477e-32 -2.34283159e-31] [ 5.71797335e-31 -9.37132636e-31 -4.68566318e-31] [ 1.52284053e-31 -3.27996423e-31 -7.02849477e-32] [ 4.68566318e-31 -1.87426527e-31 3.74853055e-31] [ 1.40569895e-31 -9.37132636e-32 2.34283159e-32] [ 5.15422950e-31 7.02849477e-32 2.92853949e-31] [ 9.37132636e-32 2.34283159e-31 -2.81139791e-31] [ 6.98486664e-09 -4.91994634e-31 -7.84848583e-31] [-6.98486664e-09 -4.68566318e-32 1.40569895e-31] [-6.98486664e-09 9.37132636e-32 7.02849477e-32] [ 6.98486664e-09 9.37132637e-32 6.55992846e-31] [-6.09136214e-31 6.98486664e-09 -2.87212957e-28] [-2.22569001e-31 -6.98486664e-09 2.87447240e-28] [-6.09136214e-31 -6.98486664e-09 2.85666688e-28] [ 6.55992846e-31 6.98486664e-09 -2.86257155e-28] [-9.37132636e-32 -2.86041541e-28 6.98486664e-09] [-5.27137108e-32 2.86439822e-28 -6.98486664e-09] [-3.27996423e-31 2.86088398e-28 -6.98486664e-09] [ 7.02849477e-32 -2.85526118e-28 6.98486664e-09] [-6.67707003e-31 6.98486664e-09 -2.85432405e-28] [ 1.28855738e-31 -6.98486664e-09 2.86334395e-28] [ 2.81139791e-31 -6.98486664e-09 2.86510107e-28] [ 4.68566318e-31 6.98486664e-09 -2.86697534e-28] [ 6.98486664e-09 -3.04568107e-31 -2.45997317e-31] [-6.98486664e-09 1.40569895e-31 3.01639567e-31] [-6.98486664e-09 -4.45138002e-31 9.37132637e-32] [ 6.98486664e-09 9.37132636e-31 -6.55992846e-31] [-3.04568107e-31 2.86275824e-28 -6.98486664e-09] [-1.07770253e-30 -2.86650677e-28 6.98486664e-09] [ 5.38851266e-31 -2.86990388e-28 6.98486664e-09] [-4.68566318e-31 2.86416394e-28 -6.98486664e-09] [-6.98486664e-09 1.87426527e-31 -1.40569895e-31] [ 6.98486664e-09 1.40569895e-31 -8.37963355e-42] [ 6.98486664e-09 -3.51424739e-32 2.81139791e-31] [-6.98486664e-09 7.02849477e-32 3.04568107e-31] [ 1.87426527e-31 -6.98486664e-09 2.86556964e-28] [-4.21709686e-31 6.98486664e-09 -2.86556964e-28] [ 1.07770253e-30 6.98486664e-09 -2.86416394e-28] [ 7.02849477e-31 -6.98486664e-09 2.86826390e-28] [ 2.10854843e-31 2.86111826e-28 -6.98486664e-09] [-2.48925857e-31 -2.86556964e-28 6.98486664e-09] [-2.81139791e-31 -2.86322681e-28 6.98486664e-09] [ 1.40569895e-31 2.86838104e-28 -6.98486664e-09] [ 1.63998211e-31 -6.98486664e-09 2.86088398e-28] [-4.68566318e-32 6.98486664e-09 -2.86463251e-28] [ 1.87426527e-31 6.98486664e-09 -2.86990388e-28] [ 5.85707898e-32 -6.98486664e-09 2.86510107e-28] [-6.98486664e-09 1.87426527e-31 9.37132637e-32] [ 6.98486664e-09 -6.50135767e-31 1.87426527e-31] [ 6.98486664e-09 -4.91994634e-31 -3.51424739e-32] [-6.98486664e-09 4.09995528e-32 1.87426527e-31] [-4.45138002e-31 -2.86293395e-28 6.98486664e-09] [-1.99140685e-31 2.86135254e-28 -6.98486664e-09] [ 4.68566318e-31 2.86228968e-28 -6.98486664e-09] [ 2.45997317e-31 -2.86838104e-28 6.98486664e-09] [ 2.26257121e-42 -2.52247946e-09 2.52247946e-09] [ 7.02849477e-32 2.52247946e-09 2.52247946e-09] [-2.10854843e-31 -2.52247946e-09 -2.52247946e-09] [ 1.52284053e-31 2.52247946e-09 -2.52247946e-09] [ 2.52247946e-09 1.03500047e-28 -2.52247946e-09] [ 2.52247946e-09 -1.03722616e-28 2.52247946e-09] [-2.52247946e-09 1.03160337e-28 -2.52247946e-09] [-2.52247946e-09 -1.03300907e-28 2.52247946e-09] [-2.52247946e-09 2.52247946e-09 -1.03418048e-28] [ 2.52247946e-09 2.52247946e-09 -1.03324335e-28] [-2.52247946e-09 -2.52247946e-09 1.03300907e-28] [ 2.52247946e-09 -2.52247946e-09 1.03488333e-28] [-2.52247946e-09 1.03476619e-28 -2.52247946e-09] [ 2.52247946e-09 1.03511761e-28 -2.52247946e-09] [-2.52247946e-09 -1.03359477e-28 2.52247946e-09] [ 2.52247946e-09 -1.03464905e-28 2.52247946e-09] [ 7.02849477e-32 2.52247946e-09 2.52247946e-09] [ 9.37132636e-32 2.52247946e-09 -2.52247946e-09] [-9.37132636e-32 -2.52247946e-09 2.52247946e-09] [ 1.40569895e-31 -2.52247946e-09 -2.52247946e-09] [ 2.52247946e-09 -2.52247946e-09 1.03582046e-28] [ 2.52247946e-09 2.52247946e-09 -1.03488333e-28] [-2.52247946e-09 -2.52247946e-09 1.03488333e-28] [-2.52247946e-09 2.52247946e-09 -1.03312621e-28] [-2.92853949e-32 2.52247946e-09 -2.52247946e-09] [ 5.27137108e-32 -2.52247946e-09 -2.52247946e-09] [-2.34283159e-32 2.52247946e-09 2.52247946e-09] [-5.27137108e-32 -2.52247946e-09 2.52247946e-09] [-2.52247946e-09 -1.03652331e-28 2.52247946e-09] [-2.52247946e-09 1.03558618e-28 -2.52247946e-09] [ 2.52247946e-09 -1.03628903e-28 2.52247946e-09] [ 2.52247946e-09 1.03359477e-28 -2.52247946e-09] [ 2.52247946e-09 -2.52247946e-09 1.03423905e-28] [-2.52247946e-09 -2.52247946e-09 1.03511761e-28] [ 2.52247946e-09 2.52247946e-09 -1.03423905e-28] [-2.52247946e-09 2.52247946e-09 -1.02867483e-28] [-4.68566318e-32 2.52247946e-09 -2.52247946e-09] [-1.50819784e-31 -2.52247946e-09 -2.52247946e-09] [-2.92853949e-33 2.52247946e-09 2.52247946e-09] [-5.15422950e-31 -2.52247946e-09 2.52247946e-09] [-2.52247946e-09 -1.03160337e-28 2.52247946e-09] [-2.52247946e-09 1.03371192e-28 -2.52247946e-09] [ 2.52247946e-09 -1.03605475e-28 2.52247946e-09] [ 2.52247946e-09 1.03218907e-28 -2.52247946e-09] [ 2.52247946e-09 -2.52247946e-09 1.03090052e-28] [-2.52247946e-09 -2.52247946e-09 1.03377049e-28] [ 2.52247946e-09 2.52247946e-09 -1.03655260e-28] [-2.52247946e-09 2.52247946e-09 -1.03722616e-28]] stress = [2.88859003e-10 2.88859003e-10 2.88859003e-10 1.53225683e-26 6.31808517e-35 2.05984340e-51] energy per atom = -4.236967481547382 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0