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 13:53:07 -39.994950 0.8553 BFGS: 1 13:53:07 -40.091780 0.7910 BFGS: 2 13:53:07 -40.221134 0.5481 BFGS: 3 13:53:07 -40.287819 0.6688 BFGS: 4 13:53:07 -40.343221 0.3568 BFGS: 5 13:53:07 -40.366318 0.2607 BFGS: 6 13:53:07 -40.383490 0.2629 BFGS: 7 13:53:07 -40.398321 0.2673 BFGS: 8 13:53:07 -40.413932 0.2701 BFGS: 9 13:53:07 -40.431431 0.3247 BFGS: 10 13:53:07 -40.449160 0.2350 BFGS: 11 13:53:07 -40.457900 0.1473 BFGS: 12 13:53:07 -40.461437 0.1261 BFGS: 13 13:53:07 -40.463750 0.1114 BFGS: 14 13:53:07 -40.468234 0.1258 BFGS: 15 13:53:07 -40.474385 0.1980 BFGS: 16 13:53:07 -40.480664 0.1814 BFGS: 17 13:53:07 -40.483615 0.0851 BFGS: 18 13:53:07 -40.484174 0.0398 BFGS: 19 13:53:07 -40.484232 0.0403 BFGS: 20 13:53:07 -40.484273 0.0395 BFGS: 21 13:53:07 -40.484387 0.0365 BFGS: 22 13:53:07 -40.484618 0.0376 BFGS: 23 13:53:07 -40.485030 0.0477 BFGS: 24 13:53:07 -40.485454 0.0381 BFGS: 25 13:53:07 -40.485649 0.0148 BFGS: 26 13:53:07 -40.485681 0.0019 BFGS: 27 13:53:07 -40.485682 0.0001 BFGS: 28 13:53:07 -40.485682 0.0000 BFGS: 29 13:53:08 -40.485682 0.0000 BFGS: 30 13:53:08 -40.485682 0.0000 BFGS: 31 13:53:08 -40.485682 0.0000 BFGS: 32 13:53:08 -40.485682 0.0000 Minimization converged after 32 steps. Maximum force component: 4.065312806442781e-09 eV/Angstrom Maximum stress component: 6.214867780634342e-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 = [[8.19734468e-35 3.93759996e-35 8.24390957e-02] [0.00000000e+00 5.92833484e-35 5.82439096e-01] [0.00000000e+00 0.00000000e+00 9.17560904e-01] [0.00000000e+00 0.00000000e+00 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([[5.103910900347559, 1.4512355125581666e-18, -6.808040786339355e-37], [-2.5519554501737796, 4.420116498353293, 2.8587412178477634e-37], [-4.6245845795279664e-36, -5.9647909253388683e-36, 14.44831682589913]]) forces = [[ 8.38807453e-32 8.36917560e-46 -2.02718010e-09] [ 6.29105590e-32 3.63214281e-32 -2.02718010e-09] [-2.09701863e-32 -1.08964284e-31 2.02718010e-09] [ 3.14552795e-32 -5.44821422e-32 2.02718010e-09] [-6.27569322e-46 -8.09439147e-46 1.96067782e-09] [-7.86381987e-32 -9.08035704e-33 1.96067782e-09] [-1.57276397e-32 2.72410711e-32 -1.96067782e-09] [-2.09701863e-32 8.09433184e-46 -1.96067782e-09] [ 8.38807453e-32 -7.26428563e-32 -7.97476587e-10] [-3.14552795e-32 3.29218409e-46 -7.97476587e-10] [-3.93190993e-32 3.17812496e-32 7.97476587e-10] [ 8.38807453e-32 -7.26428563e-32 7.97476587e-10] [-7.60168975e-25 -4.06531281e-09 -3.56178509e-31] [ 3.52066416e-09 2.03265640e-09 1.78089255e-31] [-3.52066416e-09 2.03265640e-09 1.78089255e-31] [ 4.96302966e-25 4.06531281e-09 -2.37452339e-31] [-3.52066416e-09 -2.03265640e-09 4.94692318e-46] [ 3.52066416e-09 -2.03265640e-09 -2.37452339e-31]] stress = [-5.25422582e-11 -5.25422582e-11 6.21486778e-11 -5.14681099e-34 1.51547396e-45 -2.00831437e-28] energy per atom = -2.2492045645130574 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0