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 20:40:56 -45.603535 2.336472 BFGS: 1 20:40:56 -45.841282 2.332384 BFGS: 2 20:40:56 -46.197036 2.325471 BFGS: 3 20:40:56 -46.552146 2.317575 BFGS: 4 20:40:56 -46.906441 2.308651 BFGS: 5 20:40:56 -47.259733 2.298654 BFGS: 6 20:40:57 -47.611823 2.287539 BFGS: 7 20:40:57 -47.962494 2.275259 BFGS: 8 20:40:57 -48.311514 2.261767 BFGS: 9 20:40:57 -48.658636 2.247017 BFGS: 10 20:40:57 -49.003597 2.230962 BFGS: 11 20:40:57 -49.346122 2.213559 BFGS: 12 20:40:57 -49.685923 2.194764 BFGS: 13 20:40:58 -50.022698 2.174536 BFGS: 14 20:40:58 -50.356139 2.152836 BFGS: 15 20:40:58 -50.685930 2.129628 BFGS: 16 20:40:58 -51.011749 2.104882 BFGS: 17 20:40:58 -51.333277 2.078567 BFGS: 18 20:40:58 -51.650193 2.050662 BFGS: 19 20:40:59 -51.962183 2.021145 BFGS: 20 20:40:59 -52.268944 1.990005 BFGS: 21 20:40:59 -52.570183 1.957230 BFGS: 22 20:40:59 -52.865625 1.922816 BFGS: 23 20:40:59 -53.155010 1.886764 BFGS: 24 20:40:59 -53.438104 1.849078 BFGS: 25 20:41:00 -53.714692 1.809766 BFGS: 26 20:41:00 -53.984586 1.768839 BFGS: 27 20:41:00 -54.247621 1.726311 BFGS: 28 20:41:00 -54.503656 1.682198 BFGS: 29 20:41:00 -54.752574 1.636515 BFGS: 30 20:41:00 -54.994278 1.589276 BFGS: 31 20:41:00 -55.228689 1.540496 BFGS: 32 20:41:01 -55.455742 1.490185 BFGS: 33 20:41:01 -55.675381 1.438349 BFGS: 34 20:41:01 -55.887556 1.384992 BFGS: 35 20:41:01 -56.092218 1.330109 BFGS: 36 20:41:01 -56.289309 1.273689 BFGS: 37 20:41:01 -56.478765 1.215716 BFGS: 38 20:41:02 -56.660503 1.156164 BFGS: 39 20:41:02 -56.834418 1.094998 BFGS: 40 20:41:02 -57.000382 1.032177 BFGS: 41 20:41:02 -57.158231 0.967648 BFGS: 42 20:41:02 -57.307768 0.901351 BFGS: 43 20:41:02 -57.448754 0.833213 BFGS: 44 20:41:02 -57.580904 0.763155 BFGS: 45 20:41:03 -57.703882 0.691087 BFGS: 46 20:41:03 -57.817299 0.616909 BFGS: 47 20:41:03 -57.920704 0.540514 BFGS: 48 20:41:03 -58.013585 0.461784 BFGS: 49 20:41:03 -58.088568 0.314543 BFGS: 50 20:41:03 -58.145738 0.227753 BFGS: 51 20:41:04 -58.192268 0.186063 BFGS: 52 20:41:04 -58.229171 0.177953 BFGS: 53 20:41:04 -58.254757 0.156925 BFGS: 54 20:41:04 -58.266375 0.116699 BFGS: 55 20:41:04 -58.269247 0.104602 BFGS: 56 20:41:04 -58.284874 0.074171 BFGS: 57 20:41:04 -58.286092 0.073548 BFGS: 58 20:41:05 -58.287260 0.067468 BFGS: 59 20:41:05 -58.289327 0.053672 BFGS: 60 20:41:05 -58.292480 0.052974 BFGS: 61 20:41:05 -58.294882 0.033399 BFGS: 62 20:41:05 -58.295624 0.009035 BFGS: 63 20:41:05 -58.295700 0.001123 BFGS: 64 20:41:05 -58.295702 0.000098 BFGS: 65 20:41:06 -58.295702 0.000006 BFGS: 66 20:41:06 -58.295702 0.000000 BFGS: 67 20:41:06 -58.295702 0.000000 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