element(s): ['Al', 'Fe', 'Mg', 'Si'] AFLOW prototype label: A9BC3D5_hP18_189_fi_a_g_bh Parameter names: ['a', 'c/a', 'x3', 'x4', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6263', '1.1842657', '0.62512337', '0.5819788', '0.76262071', '0.24921377', '0.77737676'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Mg', 'Si', 'Si'] representative atom coordinates = [[0.37487663 0. 0. ] [0.75078623 0. 0.22262324] [0. 0. 0. ] [0.4180212 0. 0.5 ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.23737929]] spacegroup = 189 cell = [[6.6263, 0, 0], [-3.31315, 5.7385441330968, 0], [0, 0, 7.8473]] ========================================= Step Time Energy fmax BFGS: 0 16:06:26 -53.938481 1.777159 BFGS: 1 16:06:26 -54.218452 1.512851 BFGS: 2 16:06:26 -54.735219 1.629979 BFGS: 3 16:06:26 -55.173041 1.576595 BFGS: 4 16:06:26 -55.550301 1.249391 BFGS: 5 16:06:26 -55.858328 0.699113 BFGS: 6 16:06:26 -56.056663 0.620946 BFGS: 7 16:06:26 -56.153486 0.656809 BFGS: 8 16:06:26 -56.233906 0.670906 BFGS: 9 16:06:26 -56.298936 0.646751 BFGS: 10 16:06:27 -56.387740 0.588679 BFGS: 11 16:06:28 -56.467976 0.665853 BFGS: 12 16:06:28 -56.536091 0.705006 BFGS: 13 16:06:28 -56.597119 0.695276 BFGS: 14 16:06:28 -56.653743 0.653584 BFGS: 15 16:06:29 -56.706152 0.601857 BFGS: 16 16:06:29 -56.754579 0.563857 BFGS: 17 16:06:29 -56.800694 0.560934 BFGS: 18 16:06:30 -56.847373 0.604307 BFGS: 19 16:06:30 -56.892501 0.677692 BFGS: 20 16:06:30 -56.937064 0.770790 BFGS: 21 16:06:30 -56.981271 0.871630 BFGS: 22 16:06:30 -57.026267 0.959160 BFGS: 23 16:06:30 -57.071006 1.015118 BFGS: 24 16:06:31 -57.115202 1.019432 BFGS: 25 16:06:31 -57.159653 0.935242 BFGS: 26 16:06:31 -57.204340 0.644390 BFGS: 27 16:06:31 -57.245474 0.521951 BFGS: 28 16:06:31 -57.300421 0.501582 BFGS: 29 16:06:32 -57.351778 0.473638 BFGS: 30 16:06:32 -57.399142 0.453116 BFGS: 31 16:06:32 -57.441691 0.427574 BFGS: 32 16:06:32 -57.477896 0.389016 BFGS: 33 16:06:32 -57.505792 0.432224 BFGS: 34 16:06:32 -57.524136 0.472302 BFGS: 35 16:06:32 -57.533542 0.487646 BFGS: 36 16:06:32 -57.549873 0.500144 BFGS: 37 16:06:33 -57.571593 0.497291 BFGS: 38 16:06:33 -57.595892 0.466093 BFGS: 39 16:06:33 -57.611103 0.422972 BFGS: 40 16:06:33 -57.618598 0.390841 BFGS: 41 16:06:33 -57.624646 0.360473 BFGS: 42 16:06:33 -57.633363 0.305931 BFGS: 43 16:06:33 -57.645941 0.219283 BFGS: 44 16:06:34 -57.655998 0.141482 BFGS: 45 16:06:34 -57.662569 0.087202 BFGS: 46 16:06:34 -57.664121 0.081899 BFGS: 47 16:06:34 -57.664372 0.057075 BFGS: 48 16:06:34 -57.664548 0.052842 BFGS: 49 16:06:35 -57.665045 0.068028 BFGS: 50 16:06:35 -57.665758 0.075058 BFGS: 51 16:06:35 -57.666792 0.073123 BFGS: 52 16:06:35 -57.667379 0.070296 BFGS: 53 16:06:35 -57.667519 0.064111 BFGS: 54 16:06:36 -57.667544 0.061301 BFGS: 55 16:06:36 -57.667554 0.059438 BFGS: 56 16:06:36 -57.667557 0.058806 BFGS: 57 16:06:36 -57.667560 0.058030 BFGS: 58 16:06:37 -57.667562 0.057797 BFGS: 59 16:06:37 -57.667573 0.056868 BFGS: 60 16:06:37 -57.667596 0.055658 BFGS: 61 16:06:37 -57.667660 0.054503 BFGS: 62 16:06:37 -57.667819 0.056949 BFGS: 63 16:06:38 -57.668213 0.059027 BFGS: 64 16:06:38 -57.669080 0.063762 BFGS: 65 16:06:38 -57.670581 0.069875 BFGS: 66 16:06:38 -57.672115 0.051272 BFGS: 67 16:06:38 -57.672856 0.021068 BFGS: 68 16:06:39 -57.672986 0.003885 BFGS: 69 16:06:39 -57.672992 0.000211 BFGS: 70 16:06:39 -57.672993 0.000027 BFGS: 71 16:06:39 -57.672993 0.000002 BFGS: 72 16:06:40 -57.672993 0.000000 BFGS: 73 16:06:40 -57.672993 0.000000 BFGS: 74 16:06:40 -57.672993 0.000000 BFGS: 75 16:06:40 -57.672993 0.000000 Minimization converged after 75 steps. Maximum force component: 1.7397616377048954e-09 eV/Angstrom Maximum stress component: 3.990632051000013e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.88880950e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 3.88880950e-01 8.93825985e-35] [6.11119050e-01 6.11119050e-01 1.04540643e-35] [7.65008731e-01 0.00000000e+00 2.29528209e-01] [1.00000000e+00 7.65008731e-01 2.29528209e-01] [2.34991269e-01 2.34991269e-01 2.29528209e-01] [7.65008731e-01 2.66474302e-32 7.70471791e-01] [1.00000000e+00 7.65008731e-01 7.70471791e-01] [2.34991269e-01 2.34991269e-01 7.70471791e-01] [1.00000000e+00 0.00000000e+00 0.00000000e+00] [4.51377349e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 4.51377349e-01 5.00000000e-01] [5.48622651e-01 5.48622651e-01 5.00000000e-01] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [3.33333333e-01 6.66666667e-01 1.89477389e-01] [3.33333333e-01 6.66666667e-01 8.10522611e-01] [6.66666667e-01 3.33333333e-01 8.10522611e-01] [6.66666667e-01 3.33333333e-01 1.89477389e-01]] cellpar = Cell([[6.810082754934127, -3.4978400765519345e-17, 5.447259696024671e-38], [-3.4050413774670636, 5.89770466764727, 3.2098466153281936e-36], [2.0952852715461003e-36, -3.621296805177565e-36, 8.26002692028767]]) forces = [[-4.23946710e-10 2.17750334e-27 -3.39107161e-48] [ 2.11973355e-10 -3.67148621e-10 -1.99821935e-46] [ 2.11973355e-10 3.67148621e-10 1.69687821e-32] [ 3.71131654e-10 -1.90661884e-27 -5.85967961e-10] [-1.85565827e-10 3.21409441e-10 -5.85967961e-10] [-1.85565827e-10 -3.21409441e-10 -5.85967961e-10] [ 3.71131654e-10 -1.90623113e-27 5.85967961e-10] [-1.85565827e-10 3.21409441e-10 5.85967961e-10] [-1.85565827e-10 -3.21409441e-10 5.85967961e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.25986988e-10 2.18798275e-27 2.71500513e-31] [ 2.12993494e-10 -3.68915553e-10 2.71500513e-31] [ 2.12993494e-10 3.68915553e-10 2.04190986e-46] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.00728901e-30 1.93852860e-31 1.73976164e-09] [-4.41317803e-46 7.62732776e-46 -1.73976164e-09] [-4.41317803e-46 7.62732776e-46 -1.73976164e-09] [ 4.47684004e-31 -7.75411440e-31 1.73976164e-09]] stress = [-3.99063205e-11 -3.99063205e-11 -5.59201926e-12 3.79530983e-34 7.30407717e-35 8.10737418e-27] energy per atom = -3.2040551422958634 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0