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 17:33:21 -45.603535 2.336472 BFGS: 1 17:33:21 -45.841282 2.332384 BFGS: 2 17:33:21 -46.197036 2.325471 BFGS: 3 17:33:21 -46.552146 2.317575 BFGS: 4 17:33:21 -46.906441 2.308651 BFGS: 5 17:33:21 -47.259733 2.298654 BFGS: 6 17:33:21 -47.611823 2.287539 BFGS: 7 17:33:21 -47.962494 2.275259 BFGS: 8 17:33:21 -48.311514 2.261767 BFGS: 9 17:33:22 -48.658636 2.247017 BFGS: 10 17:33:22 -49.003597 2.230962 BFGS: 11 17:33:22 -49.346122 2.213559 BFGS: 12 17:33:22 -49.685923 2.194764 BFGS: 13 17:33:22 -50.022698 2.174536 BFGS: 14 17:33:23 -50.356139 2.152836 BFGS: 15 17:33:23 -50.685930 2.129628 BFGS: 16 17:33:24 -51.011749 2.104882 BFGS: 17 17:33:24 -51.333277 2.078567 BFGS: 18 17:33:24 -51.650193 2.050662 BFGS: 19 17:33:24 -51.962183 2.021145 BFGS: 20 17:33:24 -52.268944 1.990005 BFGS: 21 17:33:24 -52.570183 1.957230 BFGS: 22 17:33:24 -52.865625 1.922816 BFGS: 23 17:33:25 -53.155010 1.886764 BFGS: 24 17:33:25 -53.438104 1.849078 BFGS: 25 17:33:25 -53.714692 1.809766 BFGS: 26 17:33:25 -53.984586 1.768839 BFGS: 27 17:33:25 -54.247621 1.726311 BFGS: 28 17:33:25 -54.503656 1.682198 BFGS: 29 17:33:26 -54.752574 1.636515 BFGS: 30 17:33:26 -54.994278 1.589276 BFGS: 31 17:33:26 -55.228689 1.540496 BFGS: 32 17:33:26 -55.455742 1.490185 BFGS: 33 17:33:26 -55.675381 1.438349 BFGS: 34 17:33:27 -55.887556 1.384992 BFGS: 35 17:33:27 -56.092218 1.330109 BFGS: 36 17:33:27 -56.289309 1.273689 BFGS: 37 17:33:27 -56.478765 1.215716 BFGS: 38 17:33:27 -56.660503 1.156164 BFGS: 39 17:33:27 -56.834418 1.094998 BFGS: 40 17:33:28 -57.000382 1.032177 BFGS: 41 17:33:28 -57.158231 0.967648 BFGS: 42 17:33:28 -57.307768 0.901351 BFGS: 43 17:33:28 -57.448754 0.833213 BFGS: 44 17:33:28 -57.580904 0.763155 BFGS: 45 17:33:29 -57.703882 0.691087 BFGS: 46 17:33:29 -57.817299 0.616909 BFGS: 47 17:33:29 -57.920704 0.540514 BFGS: 48 17:33:30 -58.013585 0.461784 BFGS: 49 17:33:30 -58.088568 0.314543 BFGS: 50 17:33:30 -58.145738 0.227753 BFGS: 51 17:33:30 -58.192268 0.186063 BFGS: 52 17:33:31 -58.229171 0.177953 BFGS: 53 17:33:31 -58.254757 0.156925 BFGS: 54 17:33:31 -58.266375 0.116699 BFGS: 55 17:33:31 -58.269247 0.104602 BFGS: 56 17:33:31 -58.284874 0.074171 BFGS: 57 17:33:32 -58.286092 0.073548 BFGS: 58 17:33:32 -58.287260 0.067468 BFGS: 59 17:33:32 -58.289327 0.053672 BFGS: 60 17:33:33 -58.292480 0.052974 BFGS: 61 17:33:33 -58.294882 0.033399 BFGS: 62 17:33:33 -58.295624 0.009035 BFGS: 63 17:33:33 -58.295700 0.001123 BFGS: 64 17:33:34 -58.295702 0.000098 BFGS: 65 17:33:34 -58.295702 0.000006 BFGS: 66 17:33:34 -58.295702 0.000000 BFGS: 67 17:33:34 -58.295702 0.000000 Minimization converged after 67 steps. Maximum force component: 5.169205169774742e-10 eV/Angstrom Maximum stress component: 3.668568137042847e-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([[6.315940138959219, -2.746646021778712e-33, 1.018136205881132e-33], [1.2021862536999545e-33, 6.315940138959219, -7.334013860946199e-18], [-4.754731337066648e-34, -7.334013860946205e-18, 6.315940138959219]]) forces = [[ 5.16920517e-10 5.16920517e-10 5.16920517e-10] [-5.16920517e-10 -5.16920517e-10 5.16920517e-10] [-5.16920517e-10 5.16920517e-10 -5.16920517e-10] [ 5.16920517e-10 -5.16920517e-10 -5.16920517e-10] [ 5.16920517e-10 5.16920517e-10 -5.16920517e-10] [-5.16920517e-10 -5.16920517e-10 -5.16920517e-10] [ 5.16920517e-10 -5.16920517e-10 5.16920517e-10] [-5.16920517e-10 5.16920517e-10 5.16920517e-10] [ 1.95350150e-45 1.69780869e-11 1.69780869e-11] [ 5.18999818e-32 -1.69780869e-11 1.69780869e-11] [-1.03799964e-31 1.69780869e-11 -1.69780869e-11] [ 5.18999818e-32 -1.69780869e-11 -1.69780869e-11] [ 1.69780869e-11 -1.97926545e-29 1.69780869e-11] [ 1.69780869e-11 1.95072046e-29 -1.69780869e-11] [-1.69780869e-11 -1.96629045e-29 1.69780869e-11] [-1.69780869e-11 1.97667045e-29 -1.69780869e-11] [ 1.69780869e-11 1.69780869e-11 -1.98186044e-29] [-1.69780869e-11 1.69780869e-11 -1.98186044e-29] [ 1.69780869e-11 -1.69780869e-11 1.97148045e-29] [-1.69780869e-11 -1.69780869e-11 1.98186044e-29]] stress = [-3.66856814e-11 -3.66856814e-11 -3.66856814e-11 1.49036983e-28 -1.02996673e-34 -3.17270759e-51] 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