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_JangKimLee_2018_ZnMg__MO_474962707676_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 17:26:11 -15.874421 0.6946 BFGS: 1 17:26:11 -15.893116 0.6713 BFGS: 2 17:26:11 -15.975836 0.5600 BFGS: 3 17:26:11 -16.042762 0.4562 BFGS: 4 17:26:11 -16.096110 0.3585 BFGS: 5 17:26:11 -16.137142 0.2664 BFGS: 6 17:26:11 -16.166686 0.1794 BFGS: 7 17:26:11 -16.185366 0.1261 BFGS: 8 17:26:11 -16.193700 0.0884 BFGS: 9 17:26:11 -16.194559 0.0620 BFGS: 10 17:26:11 -16.195048 0.0314 BFGS: 11 17:26:11 -16.195309 0.0262 BFGS: 12 17:26:11 -16.195351 0.0225 BFGS: 13 17:26:11 -16.195366 0.0204 BFGS: 14 17:26:11 -16.195394 0.0171 BFGS: 15 17:26:11 -16.195459 0.0143 BFGS: 16 17:26:11 -16.195579 0.0152 BFGS: 17 17:26:11 -16.195728 0.0117 BFGS: 18 17:26:11 -16.195818 0.0047 BFGS: 19 17:26:11 -16.195839 0.0025 BFGS: 20 17:26:11 -16.195840 0.0022 BFGS: 21 17:26:11 -16.195841 0.0020 BFGS: 22 17:26:11 -16.195842 0.0013 BFGS: 23 17:26:11 -16.195842 0.0007 BFGS: 24 17:26:11 -16.195843 0.0003 BFGS: 25 17:26:11 -16.195843 0.0000 BFGS: 26 17:26:12 -16.195843 0.0000 BFGS: 27 17:26:12 -16.195843 0.0000 BFGS: 28 17:26:12 -16.195843 0.0000 BFGS: 29 17:26:12 -16.195843 0.0000 Minimization converged after 29 steps. Maximum force component: 1.1616913464171378e-10 eV/Angstrom Maximum stress component: 8.699367961311188e-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([[5.335009920689534, 1.132332617837263e-17, 2.3060141181293743e-38], [-2.667504960344767, 4.62025412075914, 1.1783323200472074e-37], [-1.8372679018864685e-36, 1.26788358419804e-36, 8.676757410706442]]) forces = [[-8.21988429e-32 6.64405337e-32 1.16169135e-10] [ 8.01438718e-32 1.30508191e-32 1.16169135e-10] [-5.47992286e-33 -6.64405337e-32 -1.16169135e-10] [-1.20558303e-31 5.69490289e-32 -1.16169135e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.98079686e-27 -5.56641511e-11 -3.56497641e-32] [ 4.82065689e-11 2.78320755e-11 9.87644073e-49] [-4.82065689e-11 2.78320755e-11 5.70906222e-49] [ 3.98079686e-27 5.56641511e-11 1.78248820e-32] [-4.82065689e-11 -2.78320755e-11 -3.56497641e-32] [ 4.82065689e-11 -2.78320755e-11 -5.70906222e-49]] stress = [-2.37487243e-13 -2.37487243e-13 -8.69936796e-12 -4.15706868e-47 -1.45095912e-47 4.27875392e-29] energy per atom = -1.349653554504209 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0