element(s): ['Mn'] AFLOW prototype label: A_cP20_213_cd Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2837', '0.060019627', '0.20228336'] model name: MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn'] representative atom coordinates = [[0.06001963 0.06001963 0.06001963] [0.125 0.20228336 0.45228336]] spacegroup = 213 cell = [[7.2837, 0, 0], [0, 7.2837, 0], [0, 0, 7.2837]] ========================================= Step Time Energy fmax BFGS: 0 14:17:58 -45.603535 2.3365 BFGS: 1 14:17:58 -45.841282 2.3324 BFGS: 2 14:17:58 -46.197036 2.3255 BFGS: 3 14:17:58 -46.552146 2.3176 BFGS: 4 14:17:58 -46.906441 2.3087 BFGS: 5 14:17:58 -47.259733 2.2987 BFGS: 6 14:17:58 -47.611823 2.2875 BFGS: 7 14:17:58 -47.962494 2.2753 BFGS: 8 14:17:58 -48.311514 2.2618 BFGS: 9 14:17:58 -48.658636 2.2470 BFGS: 10 14:17:58 -49.003597 2.2310 BFGS: 11 14:17:58 -49.346122 2.2136 BFGS: 12 14:17:58 -49.685923 2.1948 BFGS: 13 14:17:58 -50.022698 2.1745 BFGS: 14 14:17:58 -50.356139 2.1528 BFGS: 15 14:17:58 -50.685930 2.1296 BFGS: 16 14:17:58 -51.011749 2.1049 BFGS: 17 14:17:58 -51.333277 2.0786 BFGS: 18 14:17:58 -51.650193 2.0507 BFGS: 19 14:17:58 -51.962183 2.0211 BFGS: 20 14:17:58 -52.268944 1.9900 BFGS: 21 14:17:58 -52.570183 1.9572 BFGS: 22 14:17:58 -52.865625 1.9228 BFGS: 23 14:17:58 -53.155010 1.8868 BFGS: 24 14:17:58 -53.438104 1.8491 BFGS: 25 14:17:58 -53.714692 1.8098 BFGS: 26 14:17:58 -53.984586 1.7688 BFGS: 27 14:17:58 -54.247621 1.7263 BFGS: 28 14:17:58 -54.503656 1.6822 BFGS: 29 14:17:58 -54.752574 1.6365 BFGS: 30 14:17:58 -54.994278 1.5893 BFGS: 31 14:17:58 -55.228689 1.5405 BFGS: 32 14:17:58 -55.455742 1.4902 BFGS: 33 14:17:58 -55.675381 1.4383 BFGS: 34 14:17:58 -55.887556 1.3850 BFGS: 35 14:17:58 -56.092218 1.3301 BFGS: 36 14:17:58 -56.289309 1.2737 BFGS: 37 14:17:58 -56.478765 1.2157 BFGS: 38 14:17:58 -56.660503 1.1562 BFGS: 39 14:17:58 -56.834418 1.0950 BFGS: 40 14:17:58 -57.000382 1.0322 BFGS: 41 14:17:58 -57.158231 0.9676 BFGS: 42 14:17:58 -57.307768 0.9014 BFGS: 43 14:17:58 -57.448754 0.8332 BFGS: 44 14:17:58 -57.580904 0.7632 BFGS: 45 14:17:58 -57.703882 0.6911 BFGS: 46 14:17:58 -57.817299 0.6169 BFGS: 47 14:17:58 -57.920704 0.5405 BFGS: 48 14:17:58 -58.013585 0.4618 BFGS: 49 14:17:58 -58.088568 0.3145 BFGS: 50 14:17:58 -58.145738 0.2278 BFGS: 51 14:17:58 -58.192268 0.1861 BFGS: 52 14:17:58 -58.229171 0.1780 BFGS: 53 14:17:58 -58.254757 0.1569 BFGS: 54 14:17:58 -58.266375 0.1167 BFGS: 55 14:17:58 -58.269247 0.1046 BFGS: 56 14:17:58 -58.284874 0.0742 BFGS: 57 14:17:58 -58.286092 0.0735 BFGS: 58 14:17:58 -58.287260 0.0675 BFGS: 59 14:17:58 -58.289327 0.0537 BFGS: 60 14:17:58 -58.292480 0.0530 BFGS: 61 14:17:58 -58.294882 0.0334 BFGS: 62 14:17:58 -58.295624 0.0090 BFGS: 63 14:17:58 -58.295700 0.0011 BFGS: 64 14:17:58 -58.295702 0.0001 BFGS: 65 14:17:58 -58.295702 0.0000 BFGS: 66 14:17:58 -58.295702 0.0000 BFGS: 67 14:17:58 -58.295702 0.0000 Minimization converged after 67 steps. Maximum force component: 5.169240330610588e-10 eV/Angstrom Maximum stress component: 3.6686317525718876e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0.06110003 0.06110003 0.06110003] [0.43889997 0.93889997 0.56110003] [0.93889997 0.56110003 0.43889997] [0.56110003 0.43889997 0.93889997] [0.81110003 0.31110003 0.18889997] [0.68889997 0.68889997 0.68889997] [0.31110003 0.18889997 0.81110003] [0.18889997 0.81110003 0.31110003] [0.125 0.2025639 0.4525639 ] [0.375 0.7974361 0.9525639 ] [0.875 0.7025639 0.0474361 ] [0.625 0.2974361 0.5474361 ] [0.4525639 0.125 0.2025639 ] [0.9525639 0.375 0.7974361 ] [0.0474361 0.875 0.7025639 ] [0.5474361 0.625 0.2974361 ] [0.2025639 0.4525639 0.125 ] [0.7974361 0.9525639 0.375 ] [0.7025639 0.0474361 0.875 ] [0.2974361 0.5474361 0.625 ]] cellpar = Cell([[6.315940138959217, -3.463435188251538e-32, -4.246700082394963e-33], [-1.260744141512918e-32, 6.315940138959217, -2.3273256385118933e-17], [-9.515853690961605e-33, -2.327325638511893e-17, 6.315940138959217]]) forces = [[ 5.16924033e-10 5.16924033e-10 5.16924033e-10] [-5.16924033e-10 -5.16924033e-10 5.16924033e-10] [-5.16924033e-10 5.16924033e-10 -5.16924033e-10] [ 5.16924033e-10 -5.16924033e-10 -5.16924033e-10] [ 5.16924033e-10 5.16924033e-10 -5.16924033e-10] [-5.16924033e-10 -5.16924033e-10 -5.16924033e-10] [ 5.16924033e-10 -5.16924033e-10 5.16924033e-10] [-5.16924033e-10 5.16924033e-10 5.16924033e-10] [-5.18999818e-32 1.69733310e-11 1.69733310e-11] [ 8.30827090e-45 -1.69733310e-11 1.69733310e-11] [ 1.29749955e-31 1.69733310e-11 -1.69733310e-11] [-3.89249864e-32 -1.69733310e-11 -1.69733310e-11] [ 1.69733310e-11 -6.24921828e-29 1.69733310e-11] [ 1.69733310e-11 6.25440828e-29 -1.69733310e-11] [-1.69733310e-11 -6.25700328e-29 1.69733310e-11] [-1.69733310e-11 6.25440828e-29 -1.69733310e-11] [ 1.69733310e-11 1.69733310e-11 -6.24662329e-29] [-1.69733310e-11 1.69733310e-11 -6.25440828e-29] [ 1.69733310e-11 -1.69733310e-11 6.25440828e-29] [-1.69733310e-11 -1.69733310e-11 6.25700328e-29]] stress = [-3.66863175e-11 -3.66863175e-11 -3.66863175e-11 -6.13026183e-27 -4.11986690e-34 -4.89786450e-50] energy per atom = -2.9147851144768433 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0