element(s): ['Mg', 'Zn'] AFLOW prototype label: AB2_hP12_194_f_ah Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1695', '1.6418416', '0.56282039', '0.16949368'] model name: MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Zn', 'Zn'] representative atom coordinates = [[0.33333333 0.66666667 0.06282039] [0. 0. 0. ] [0.83050632 0.66101264 0.25 ]] spacegroup = 194 cell = [[5.1695, 0, 0], [-2.58475, 4.4769183248637, 0], [0, 0, 8.4875]] ========================================= Step Time Energy fmax BFGS: 0 14:12:48 -15.874421 0.694615 BFGS: 1 14:12:48 -15.893116 0.671299 BFGS: 2 14:12:48 -15.975836 0.559982 BFGS: 3 14:12:48 -16.042762 0.456153 BFGS: 4 14:12:48 -16.096110 0.358543 BFGS: 5 14:12:48 -16.137142 0.266433 BFGS: 6 14:12:48 -16.166686 0.179393 BFGS: 7 14:12:48 -16.185366 0.126070 BFGS: 8 14:12:48 -16.193700 0.088408 BFGS: 9 14:12:48 -16.194559 0.062010 BFGS: 10 14:12:49 -16.195048 0.031376 BFGS: 11 14:12:49 -16.195309 0.026216 BFGS: 12 14:12:49 -16.195351 0.022535 BFGS: 13 14:12:49 -16.195366 0.020361 BFGS: 14 14:12:49 -16.195394 0.017105 BFGS: 15 14:12:49 -16.195459 0.014286 BFGS: 16 14:12:49 -16.195579 0.015226 BFGS: 17 14:12:49 -16.195728 0.011663 BFGS: 18 14:12:49 -16.195818 0.004748 BFGS: 19 14:12:49 -16.195839 0.002455 BFGS: 20 14:12:49 -16.195840 0.002185 BFGS: 21 14:12:49 -16.195841 0.001967 BFGS: 22 14:12:49 -16.195842 0.001307 BFGS: 23 14:12:49 -16.195842 0.000716 BFGS: 24 14:12:49 -16.195843 0.000303 BFGS: 25 14:12:49 -16.195843 0.000048 BFGS: 26 14:12:49 -16.195843 0.000008 BFGS: 27 14:12:49 -16.195843 0.000000 BFGS: 28 14:12:49 -16.195843 0.000000 BFGS: 29 14:12:49 -16.195843 0.000000 Minimization converged after 29 steps. Maximum force component: 1.1616918061188587e-10 eV/Angstrom Maximum stress component: 8.699382041919791e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[3.33333330e-01 6.66666670e-01 6.28473739e-02] [6.66666663e-01 3.33333337e-01 5.62847374e-01] [6.66666663e-01 3.33333337e-01 9.37152626e-01] [3.33333330e-01 6.66666670e-01 4.37152626e-01] [9.99999997e-01 3.33333352e-09 2.61613673e-17] [9.99999997e-01 3.33333352e-09 5.00000000e-01] [8.31023798e-01 6.62047606e-01 2.50000000e-01] [3.37952394e-01 1.68976202e-01 2.50000000e-01] [8.31023798e-01 1.68976202e-01 2.50000000e-01] [1.68976195e-01 3.37952401e-01 7.50000000e-01] [6.62047599e-01 8.31023805e-01 7.50000000e-01] [1.68976195e-01 8.31023805e-01 7.50000000e-01]] cellpar = Cell([[5.335009920689533, 1.0321402205926964e-17, 1.0895389851928344e-37], [-2.6675049603447665, 4.6202541207591405, 2.2318099605904933e-37], [-5.070653517954054e-37, 5.358977962424586e-36, 8.676757410706442]]) forces = [[-5.47992286e-33 -1.04406553e-31 1.16169181e-10] [-1.75357531e-31 1.51864077e-31 1.16169181e-10] [-1.91797300e-31 1.04406553e-31 -1.16169181e-10] [ 6.57590743e-32 3.79660193e-32 -1.16169181e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.61878774e-27 -5.56654253e-11 -3.56497641e-32] [ 4.82076725e-11 2.78327127e-11 1.78248820e-32] [-4.82076725e-11 2.78327127e-11 -3.56497641e-32] [-3.61878774e-27 5.56654253e-11 7.12995282e-32] [-4.82076725e-11 -2.78327127e-11 -7.12995282e-32] [ 4.82076725e-11 -2.78327127e-11 -7.12995282e-32]] stress = [-2.37479846e-13 -2.37479846e-13 -8.69938204e-12 -3.84332538e-35 -2.21894494e-35 -1.22453195e-28] energy per atom = -1.3496535545042085 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0