element(s): ['Al', 'Ni'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6016'] model name: MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[5.6016, 0, 0], [0, 5.6016, 0], [0, 0, 5.6016]] ========================================= Step Time Energy fmax BFGS: 0 13:16:21 -48.001427 4.136777 BFGS: 1 13:16:21 -48.606972 3.938015 BFGS: 2 13:16:21 -49.183089 3.744393 BFGS: 3 13:16:21 -49.730541 3.555799 BFGS: 4 13:16:21 -50.250074 3.372125 BFGS: 5 13:16:21 -50.742419 3.193264 BFGS: 6 13:16:21 -51.208289 3.019109 BFGS: 7 13:16:21 -51.648382 2.849559 BFGS: 8 13:16:21 -52.063382 2.684512 BFGS: 9 13:16:21 -52.453956 2.523871 BFGS: 10 13:16:21 -52.820758 2.367537 BFGS: 11 13:16:21 -53.164428 2.215416 BFGS: 12 13:16:21 -53.485589 2.067416 BFGS: 13 13:16:21 -53.784854 1.923444 BFGS: 14 13:16:21 -54.062819 1.783412 BFGS: 15 13:16:21 -54.320070 1.647232 BFGS: 16 13:16:21 -54.557177 1.514818 BFGS: 17 13:16:21 -54.774700 1.386088 BFGS: 18 13:16:21 -54.973183 1.260958 BFGS: 19 13:16:21 -55.153163 1.139347 BFGS: 20 13:16:21 -55.315160 1.021177 BFGS: 21 13:16:21 -55.459684 0.906370 BFGS: 22 13:16:21 -55.587235 0.794852 BFGS: 23 13:16:21 -55.698300 0.686546 BFGS: 24 13:16:21 -55.793356 0.581381 BFGS: 25 13:16:21 -55.872868 0.479285 BFGS: 26 13:16:21 -55.937291 0.380189 BFGS: 27 13:16:21 -55.987071 0.284024 BFGS: 28 13:16:21 -56.022642 0.190723 BFGS: 29 13:16:22 -56.044428 0.100221 BFGS: 30 13:16:22 -56.052845 0.012453 BFGS: 31 13:16:22 -56.052980 0.000218 BFGS: 32 13:16:22 -56.052980 0.000000 BFGS: 33 13:16:22 -56.052980 0.000000 Minimization converged after 33 steps. Maximum force component: 1.5204273399221808e-30 eV/Angstrom Maximum stress component: 1.4523196855930787e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.50824676e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.02748920e-34] [6.13979770e-49 1.50824676e-33 5.00000000e-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] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[6.1292780285003134, -2.9246757335776556e-32, -3.253444686572937e-32], [-8.563098702986434e-32, 6.1292780285003134, 2.921112006518238e-17], [-1.9340199326207598e-33, 2.921112006518233e-17, 6.1292780285003134]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.28112046e-31 1.00732246e-31 4.03715955e-31] [ 9.75843634e-32 4.13946574e-31 7.20865136e-31] [ 1.06241041e-31 1.25915308e-31 -2.64422146e-31] [ 8.81407154e-32 6.98829957e-31 -1.37247685e-30] [ 3.41168555e-63 -2.14056023e-31 -1.33470226e-30] [ 1.84741365e-31 2.14842994e-31 -5.28844292e-31] [-1.00732246e-31 5.53240383e-31 7.56278817e-31] [ 1.90446903e-31 -4.02928984e-31 1.52042734e-30]] stress = [-1.45231969e-12 -1.45231969e-12 -1.45231969e-12 1.44860789e-28 -1.77719027e-34 1.00033395e-50] energy per atom = -3.503311230726895 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0