element(s): ['Al', 'Mg', 'Zn'] AFLOW prototype label: A4B2C3_hP18_194_ef_f_h Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0071', '2.902079', '0.089745926', '0.56560905', '0.13972805', '0.83192642'] model name: MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg', 'Zn'] representative atom coordinates = [[0. 0. 0.08974593] [0.33333333 0.66666667 0.56560905] [0.33333333 0.66666667 0.13972805] [0.83192642 0.66385284 0.25 ]] spacegroup = 194 cell = [[5.0071, 0, 0], [-2.50355, 4.3362757992891, 0], [0, 0, 14.531]] ========================================= Step Time Energy fmax BFGS: 0 16:42:51 -39.994950 0.855341 BFGS: 1 16:42:52 -40.091780 0.791016 BFGS: 2 16:42:52 -40.221134 0.548140 BFGS: 3 16:42:52 -40.287819 0.668757 BFGS: 4 16:42:53 -40.343221 0.356769 BFGS: 5 16:42:53 -40.366318 0.260694 BFGS: 6 16:42:54 -40.383490 0.262923 BFGS: 7 16:42:54 -40.398321 0.267290 BFGS: 8 16:42:54 -40.413932 0.270060 BFGS: 9 16:42:55 -40.431431 0.324743 BFGS: 10 16:42:55 -40.449160 0.235027 BFGS: 11 16:42:55 -40.457900 0.147254 BFGS: 12 16:42:55 -40.461437 0.126107 BFGS: 13 16:42:56 -40.463750 0.111420 BFGS: 14 16:42:56 -40.468234 0.125833 BFGS: 15 16:42:56 -40.474385 0.198016 BFGS: 16 16:42:57 -40.480664 0.181421 BFGS: 17 16:42:57 -40.483615 0.085071 BFGS: 18 16:42:58 -40.484174 0.039788 BFGS: 19 16:42:58 -40.484232 0.040325 BFGS: 20 16:42:58 -40.484273 0.039517 BFGS: 21 16:42:59 -40.484387 0.036533 BFGS: 22 16:42:59 -40.484618 0.037590 BFGS: 23 16:42:59 -40.485030 0.047700 BFGS: 24 16:43:00 -40.485454 0.038123 BFGS: 25 16:43:00 -40.485649 0.014776 BFGS: 26 16:43:01 -40.485681 0.001932 BFGS: 27 16:43:01 -40.485682 0.000149 BFGS: 28 16:43:01 -40.485682 0.000015 BFGS: 29 16:43:02 -40.485682 0.000004 BFGS: 30 16:43:02 -40.485682 0.000001 BFGS: 31 16:43:02 -40.485682 0.000000 BFGS: 32 16:43:03 -40.485682 0.000000 Minimization converged after 32 steps. Maximum force component: 4.06537271667577e-09 eV/Angstrom Maximum stress component: 6.214891044231946e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 1.71191075e-35 8.24390957e-02] [0.00000000e+00 9.93929453e-36 5.82439096e-01] [0.00000000e+00 0.00000000e+00 9.17560904e-01] [0.00000000e+00 3.36095794e-37 4.17560904e-01] [3.33333333e-01 6.66666667e-01 5.56570288e-01] [6.66666667e-01 3.33333333e-01 5.65702882e-02] [6.66666667e-01 3.33333333e-01 4.43429712e-01] [3.33333333e-01 6.66666667e-01 9.43429712e-01] [3.33333333e-01 6.66666667e-01 1.44080666e-01] [6.66666667e-01 3.33333333e-01 6.44080666e-01] [6.66666667e-01 3.33333333e-01 8.55919334e-01] [3.33333333e-01 6.66666667e-01 3.55919334e-01] [8.34408766e-01 6.68817531e-01 2.50000000e-01] [3.31182469e-01 1.65591234e-01 2.50000000e-01] [8.34408766e-01 1.65591234e-01 2.50000000e-01] [1.65591234e-01 3.31182469e-01 7.50000000e-01] [6.68817531e-01 8.34408766e-01 7.50000000e-01] [1.65591234e-01 8.34408766e-01 7.50000000e-01]] cellpar = Cell([[5.103910900347556, -4.352643843800018e-18, -6.735425808148689e-37], [-2.551955450173778, 4.420116498353291, -1.3766604949549517e-36], [-3.5189331267965224e-36, 2.756246941620214e-36, 14.448316825899129]]) forces = [[-8.38807453e-32 -3.63214281e-32 -2.02719131e-09] [ 4.93728837e-46 -3.86719085e-46 -2.02719131e-09] [-4.93728837e-46 3.86719085e-46 2.02719131e-09] [-3.14552795e-32 9.08035704e-32 2.02719131e-09] [-2.62127329e-33 -4.99419637e-32 1.96069401e-09] [ 1.25821118e-31 -7.26428563e-32 1.96069401e-09] [ 6.55318322e-32 -4.08616067e-32 -1.96069401e-09] [ 4.19403726e-32 3.63214281e-32 -1.96069401e-09] [ 2.09701863e-31 -7.26428563e-32 -7.97473778e-10] [-1.67761491e-31 7.26428563e-32 -7.97473778e-10] [-1.67761491e-31 1.45285713e-31 7.97473778e-10] [ 8.38807453e-32 -7.26428563e-32 7.97473778e-10] [ 3.33036600e-25 -4.06537272e-09 2.37452339e-31] [ 3.52071605e-09 2.03268636e-09 -5.93630848e-32] [-3.52071605e-09 2.03268636e-09 3.56178509e-31] [ 3.44419716e-25 4.06537272e-09 -1.57591748e-45] [-3.52071605e-09 -2.03268636e-09 1.25257347e-45] [ 3.52071605e-09 -2.03268636e-09 -3.56178509e-31]] stress = [-5.25430062e-11 -5.25430062e-11 6.21489104e-11 -1.02936220e-33 -4.45726907e-34 -1.17777411e-26] energy per atom = -2.249204564513057 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0