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 20:41:00 -42.720385 2.223168 BFGS: 1 20:41:00 -42.937375 2.220096 BFGS: 2 20:41:01 -43.278174 2.214286 BFGS: 3 20:41:01 -43.617662 2.203716 BFGS: 4 20:41:01 -43.954853 2.190367 BFGS: 5 20:41:01 -44.290013 2.180895 BFGS: 6 20:41:02 -44.623253 2.171280 BFGS: 7 20:41:02 -44.954368 2.160934 BFGS: 8 20:41:02 -45.283256 2.149453 BFGS: 9 20:41:02 -45.609430 2.132364 BFGS: 10 20:41:03 -45.932529 2.116127 BFGS: 11 20:41:03 -46.252642 2.099695 BFGS: 12 20:41:03 -46.569703 2.082104 BFGS: 13 20:41:04 -46.883569 2.062869 BFGS: 14 20:41:04 -47.193745 2.037989 BFGS: 15 20:41:04 -47.499881 2.014818 BFGS: 16 20:41:04 -47.802368 1.991700 BFGS: 17 20:41:05 -48.101174 1.967078 BFGS: 18 20:41:05 -48.396084 1.940447 BFGS: 19 20:41:05 -48.686830 1.911793 BFGS: 20 20:41:05 -48.973133 1.880651 BFGS: 21 20:41:06 -49.254697 1.848126 BFGS: 22 20:41:06 -49.531406 1.814509 BFGS: 23 20:41:06 -49.803071 1.779344 BFGS: 24 20:41:07 -50.069451 1.742403 BFGS: 25 20:41:07 -50.330277 1.703571 BFGS: 26 20:41:07 -50.585194 1.661775 BFGS: 27 20:41:07 -50.833830 1.618765 BFGS: 28 20:41:08 -51.076027 1.574311 BFGS: 29 20:41:08 -51.311507 1.527838 BFGS: 30 20:41:08 -51.539926 1.479092 BFGS: 31 20:41:08 -51.760913 1.427989 BFGS: 32 20:41:09 -51.974085 1.374510 BFGS: 33 20:41:09 -52.179061 1.318648 BFGS: 34 20:41:09 -52.375459 1.260356 BFGS: 35 20:41:10 -52.562886 1.199559 BFGS: 36 20:41:10 -52.740941 1.136174 BFGS: 37 20:41:10 -52.909208 1.070068 BFGS: 38 20:41:10 -53.067258 1.001146 BFGS: 39 20:41:11 -53.214650 0.929324 BFGS: 40 20:41:11 -53.350932 0.854515 BFGS: 41 20:41:11 -53.475643 0.776630 BFGS: 42 20:41:12 -53.588308 0.695578 BFGS: 43 20:41:12 -53.688442 0.611268 BFGS: 44 20:41:12 -53.775548 0.523604 BFGS: 45 20:41:12 -53.849117 0.432488 BFGS: 46 20:41:13 -53.908628 0.337822 BFGS: 47 20:41:13 -53.953553 0.239502 BFGS: 48 20:41:13 -53.983357 0.137420 BFGS: 49 20:41:14 -53.997523 0.032319 BFGS: 50 20:41:14 -53.998834 0.033749 BFGS: 51 20:41:14 -53.999037 0.033184 BFGS: 52 20:41:14 -54.005834 0.057914 BFGS: 53 20:41:15 -54.017627 0.088085 BFGS: 54 20:41:15 -54.045566 0.111236 BFGS: 55 20:41:15 -54.102724 0.140787 BFGS: 56 20:41:15 -54.200162 0.167689 BFGS: 57 20:41:16 -54.350373 0.268201 BFGS: 58 20:41:16 -54.560602 0.398407 BFGS: 59 20:41:16 -54.830059 0.519893 BFGS: 60 20:41:16 -55.149497 0.615590 BFGS: 61 20:41:16 -55.502715 0.673986 BFGS: 62 20:41:17 -55.869423 0.690324 BFGS: 63 20:41:17 -56.228556 0.664987 BFGS: 64 20:41:17 -56.557020 0.597694 BFGS: 65 20:41:17 -56.831508 0.482853 BFGS: 66 20:41:18 -57.026290 0.301928 BFGS: 67 20:41:18 -57.104063 0.009099 BFGS: 68 20:41:18 -57.104123 0.004937 BFGS: 69 20:41:18 -57.104133 0.001338 BFGS: 70 20:41:19 -57.104134 0.000751 BFGS: 71 20:41:19 -57.104134 0.000023 BFGS: 72 20:41:19 -57.104134 0.000002 BFGS: 73 20:41:19 -57.104134 0.000000 BFGS: 74 20:41:19 -57.104134 0.000000 Minimization converged after 74 steps. Maximum force component: 5.82926972367014e-11 eV/Angstrom Maximum stress component: 4.023135358660815e-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([[6.320495547168064, -1.664231623230396e-32, -1.67332284759049e-33], [-8.590988853439663e-33, 6.320495547168064, 6.054576747838552e-18], [5.298567251316062e-34, 6.054576747838552e-18, 6.320495547168064]]) forces = [[ 5.82926972e-11 5.82926972e-11 5.82926972e-11] [-5.82926972e-11 -5.82926972e-11 5.82926972e-11] [-5.82926972e-11 5.82926972e-11 -5.82926972e-11] [ 5.82926972e-11 -5.82926972e-11 -5.82926972e-11] [ 5.82926972e-11 5.82926972e-11 -5.82926972e-11] [-5.82926972e-11 -5.82926972e-11 -5.82926972e-11] [ 5.82926972e-11 -5.82926972e-11 5.82926972e-11] [-5.82926972e-11 5.82926972e-11 5.82926972e-11] [-1.03874830e-31 -5.56137185e-11 -5.56137185e-11] [-1.03874830e-31 5.56137185e-11 -5.56137185e-11] [-5.19374150e-31 -5.56137185e-11 5.56137185e-11] [-7.09294911e-44 5.56137185e-11 5.56137185e-11] [-5.56137185e-11 -5.33258499e-29 -5.56137185e-11] [-5.56137185e-11 5.31700377e-29 5.56137185e-11] [ 5.56137185e-11 -5.31700377e-29 -5.56137185e-11] [ 5.56137185e-11 5.30661629e-29 5.56137185e-11] [-5.56137185e-11 -5.56137185e-11 -5.32219751e-29] [ 5.56137185e-11 -5.56137185e-11 -5.34816622e-29] [-5.56137185e-11 5.56137185e-11 5.35855370e-29] [ 5.56137185e-11 5.56137185e-11 5.35855370e-29]] stress = [ 4.02313536e-12 4.02313536e-12 4.02313536e-12 -3.39813612e-29 8.22786074e-34 -1.14521681e-50] energy per atom = -2.8552066983201225 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0