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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 17:31:45 -42.720385 2.223168 BFGS: 1 17:31:45 -42.937375 2.220096 BFGS: 2 17:31:45 -43.278174 2.214286 BFGS: 3 17:31:45 -43.617662 2.203716 BFGS: 4 17:31:45 -43.954853 2.190367 BFGS: 5 17:31:45 -44.290013 2.180895 BFGS: 6 17:31:45 -44.623253 2.171280 BFGS: 7 17:31:45 -44.954368 2.160934 BFGS: 8 17:31:45 -45.283256 2.149453 BFGS: 9 17:31:45 -45.609430 2.132364 BFGS: 10 17:31:46 -45.932529 2.116127 BFGS: 11 17:31:46 -46.252642 2.099695 BFGS: 12 17:31:46 -46.569703 2.082104 BFGS: 13 17:31:46 -46.883569 2.062869 BFGS: 14 17:31:46 -47.193745 2.037989 BFGS: 15 17:31:46 -47.499881 2.014818 BFGS: 16 17:31:46 -47.802368 1.991700 BFGS: 17 17:31:46 -48.101174 1.967078 BFGS: 18 17:31:46 -48.396084 1.940447 BFGS: 19 17:31:46 -48.686830 1.911793 BFGS: 20 17:31:46 -48.973133 1.880651 BFGS: 21 17:31:46 -49.254697 1.848126 BFGS: 22 17:31:46 -49.531406 1.814509 BFGS: 23 17:31:46 -49.803071 1.779344 BFGS: 24 17:31:46 -50.069451 1.742403 BFGS: 25 17:31:46 -50.330277 1.703571 BFGS: 26 17:31:46 -50.585194 1.661775 BFGS: 27 17:31:46 -50.833830 1.618765 BFGS: 28 17:31:46 -51.076027 1.574311 BFGS: 29 17:31:46 -51.311507 1.527838 BFGS: 30 17:31:46 -51.539926 1.479092 BFGS: 31 17:31:46 -51.760913 1.427989 BFGS: 32 17:31:46 -51.974085 1.374510 BFGS: 33 17:31:46 -52.179061 1.318648 BFGS: 34 17:31:47 -52.375459 1.260356 BFGS: 35 17:31:47 -52.562886 1.199559 BFGS: 36 17:31:47 -52.740941 1.136174 BFGS: 37 17:31:47 -52.909208 1.070068 BFGS: 38 17:31:47 -53.067258 1.001146 BFGS: 39 17:31:47 -53.214650 0.929324 BFGS: 40 17:31:47 -53.350932 0.854515 BFGS: 41 17:31:47 -53.475643 0.776630 BFGS: 42 17:31:47 -53.588308 0.695578 BFGS: 43 17:31:47 -53.688442 0.611268 BFGS: 44 17:31:47 -53.775548 0.523604 BFGS: 45 17:31:47 -53.849117 0.432488 BFGS: 46 17:31:47 -53.908628 0.337822 BFGS: 47 17:31:47 -53.953553 0.239502 BFGS: 48 17:31:47 -53.983357 0.137420 BFGS: 49 17:31:47 -53.997523 0.032319 BFGS: 50 17:31:47 -53.998834 0.033749 BFGS: 51 17:31:47 -53.999037 0.033184 BFGS: 52 17:31:47 -54.005834 0.057914 BFGS: 53 17:31:47 -54.017627 0.088085 BFGS: 54 17:31:47 -54.045566 0.111236 BFGS: 55 17:31:47 -54.102724 0.140787 BFGS: 56 17:31:47 -54.200162 0.167689 BFGS: 57 17:31:47 -54.350373 0.268201 BFGS: 58 17:31:47 -54.560602 0.398407 BFGS: 59 17:31:47 -54.830059 0.519893 BFGS: 60 17:31:47 -55.149497 0.615590 BFGS: 61 17:31:48 -55.502715 0.673986 BFGS: 62 17:31:48 -55.869423 0.690324 BFGS: 63 17:31:48 -56.228556 0.664987 BFGS: 64 17:31:48 -56.557020 0.597694 BFGS: 65 17:31:48 -56.831508 0.482853 BFGS: 66 17:31:48 -57.026290 0.301928 BFGS: 67 17:31:48 -57.104063 0.009099 BFGS: 68 17:31:48 -57.104123 0.004937 BFGS: 69 17:31:48 -57.104133 0.001338 BFGS: 70 17:31:48 -57.104134 0.000751 BFGS: 71 17:31:48 -57.104134 0.000023 BFGS: 72 17:31:48 -57.104134 0.000002 BFGS: 73 17:31:48 -57.104134 0.000000 BFGS: 74 17:31:48 -57.104134 0.000000 Minimization converged after 74 steps. Maximum force component: 5.8297405922219e-11 eV/Angstrom Maximum stress component: 4.023378659537619e-12 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 = [[0.98846477 0.98846477 0.98846477] [0.51153523 0.01153523 0.48846477] [0.01153523 0.48846477 0.51153523] [0.48846477 0.51153523 0.01153523] [0.73846477 0.23846477 0.26153523] [0.76153523 0.76153523 0.76153523] [0.23846477 0.26153523 0.73846477] [0.26153523 0.73846477 0.23846477] [0.125 0.15566312 0.40566312] [0.375 0.84433688 0.90566312] [0.875 0.65566312 0.09433688] [0.625 0.34433688 0.59433688] [0.40566312 0.125 0.15566312] [0.90566312 0.375 0.84433688] [0.09433688 0.875 0.65566312] [0.59433688 0.625 0.34433688] [0.15566312 0.40566312 0.125 ] [0.84433688 0.90566312 0.375 ] [0.65566312 0.09433688 0.875 ] [0.34433688 0.59433688 0.625 ]] cellpar = Cell([[6.320495547168065, -1.3995226198750708e-32, 5.11701192139572e-34], [-8.759362795083168e-33, 6.320495547168065, -6.780406047277222e-18], [3.790786631670526e-33, -6.7804060472772205e-18, 6.320495547168065]]) forces = [[ 5.82974059e-11 5.82974059e-11 5.82974059e-11] [-5.82974059e-11 -5.82974059e-11 5.82974059e-11] [-5.82974059e-11 5.82974059e-11 -5.82974059e-11] [ 5.82974059e-11 -5.82974059e-11 -5.82974059e-11] [ 5.82974059e-11 5.82974059e-11 -5.82974059e-11] [-5.82974059e-11 -5.82974059e-11 -5.82974059e-11] [ 5.82974059e-11 -5.82974059e-11 5.82974059e-11] [-5.82974059e-11 5.82974059e-11 5.82974059e-11] [-1.55812245e-31 -5.56143931e-11 -5.56143931e-11] [ 2.07749660e-31 5.56143931e-11 -5.56143931e-11] [ 2.07749660e-31 -5.56143931e-11 5.56143931e-11] [-4.37187790e-44 5.56143931e-11 5.56143931e-11] [-5.56143931e-11 5.94534216e-29 -5.56143931e-11] [-5.56143931e-11 -5.98689209e-29 5.56143931e-11] [ 5.56143931e-11 5.96611713e-29 -5.56143931e-11] [ 5.56143931e-11 -5.88301726e-29 5.56143931e-11] [-5.56143931e-11 -5.56143931e-11 5.92456719e-29] [ 5.56143931e-11 -5.56143931e-11 5.96611713e-29] [-5.56143931e-11 5.56143931e-11 -5.95572964e-29] [ 5.56143931e-11 5.56143931e-11 -5.90898597e-29]] stress = [ 4.02337866e-12 4.02337866e-12 4.02337866e-12 -6.02041001e-28 8.22786074e-34 -1.00196607e-49] energy per atom = -2.855206698320123 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0