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 14:17:58 -42.720385 2.2232 BFGS: 1 14:17:58 -42.937375 2.2201 BFGS: 2 14:17:58 -43.278174 2.2143 BFGS: 3 14:17:58 -43.617662 2.2037 BFGS: 4 14:17:58 -43.954853 2.1904 BFGS: 5 14:17:58 -44.290013 2.1809 BFGS: 6 14:17:58 -44.623253 2.1713 BFGS: 7 14:17:58 -44.954368 2.1609 BFGS: 8 14:17:58 -45.283256 2.1495 BFGS: 9 14:17:58 -45.609430 2.1324 BFGS: 10 14:17:58 -45.932529 2.1161 BFGS: 11 14:17:58 -46.252642 2.0997 BFGS: 12 14:17:58 -46.569703 2.0821 BFGS: 13 14:17:58 -46.883569 2.0629 BFGS: 14 14:17:58 -47.193745 2.0380 BFGS: 15 14:17:58 -47.499881 2.0148 BFGS: 16 14:17:58 -47.802368 1.9917 BFGS: 17 14:17:58 -48.101174 1.9671 BFGS: 18 14:17:58 -48.396084 1.9404 BFGS: 19 14:17:58 -48.686830 1.9118 BFGS: 20 14:17:58 -48.973133 1.8807 BFGS: 21 14:17:58 -49.254697 1.8481 BFGS: 22 14:17:58 -49.531406 1.8145 BFGS: 23 14:17:58 -49.803071 1.7793 BFGS: 24 14:17:58 -50.069451 1.7424 BFGS: 25 14:17:58 -50.330277 1.7036 BFGS: 26 14:17:58 -50.585194 1.6618 BFGS: 27 14:17:58 -50.833830 1.6188 BFGS: 28 14:17:58 -51.076027 1.5743 BFGS: 29 14:17:58 -51.311507 1.5278 BFGS: 30 14:17:58 -51.539926 1.4791 BFGS: 31 14:17:58 -51.760913 1.4280 BFGS: 32 14:17:58 -51.974085 1.3745 BFGS: 33 14:17:58 -52.179061 1.3186 BFGS: 34 14:17:58 -52.375459 1.2604 BFGS: 35 14:17:58 -52.562886 1.1996 BFGS: 36 14:17:58 -52.740941 1.1362 BFGS: 37 14:17:58 -52.909208 1.0701 BFGS: 38 14:17:58 -53.067258 1.0011 BFGS: 39 14:17:58 -53.214650 0.9293 BFGS: 40 14:17:59 -53.350932 0.8545 BFGS: 41 14:17:59 -53.475643 0.7766 BFGS: 42 14:17:59 -53.588308 0.6956 BFGS: 43 14:17:59 -53.688442 0.6113 BFGS: 44 14:17:59 -53.775548 0.5236 BFGS: 45 14:17:59 -53.849117 0.4325 BFGS: 46 14:17:59 -53.908628 0.3378 BFGS: 47 14:17:59 -53.953553 0.2395 BFGS: 48 14:17:59 -53.983357 0.1374 BFGS: 49 14:17:59 -53.997523 0.0323 BFGS: 50 14:17:59 -53.998834 0.0337 BFGS: 51 14:17:59 -53.999037 0.0332 BFGS: 52 14:17:59 -54.005834 0.0579 BFGS: 53 14:17:59 -54.017627 0.0881 BFGS: 54 14:17:59 -54.045566 0.1112 BFGS: 55 14:17:59 -54.102724 0.1408 BFGS: 56 14:17:59 -54.200162 0.1677 BFGS: 57 14:17:59 -54.350373 0.2682 BFGS: 58 14:17:59 -54.560602 0.3984 BFGS: 59 14:17:59 -54.830059 0.5199 BFGS: 60 14:17:59 -55.149497 0.6156 BFGS: 61 14:17:59 -55.502715 0.6740 BFGS: 62 14:17:59 -55.869423 0.6903 BFGS: 63 14:17:59 -56.228556 0.6650 BFGS: 64 14:17:59 -56.557020 0.5977 BFGS: 65 14:17:59 -56.831508 0.4829 BFGS: 66 14:17:59 -57.026290 0.3019 BFGS: 67 14:17:59 -57.104063 0.0091 BFGS: 68 14:17:59 -57.104123 0.0049 BFGS: 69 14:17:59 -57.104133 0.0013 BFGS: 70 14:17:59 -57.104134 0.0008 BFGS: 71 14:17:59 -57.104134 0.0000 BFGS: 72 14:17:59 -57.104134 0.0000 BFGS: 73 14:17:59 -57.104134 0.0000 BFGS: 74 14:17:59 -57.104134 0.0000 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