element(s): ['Al', 'U'] AFLOW prototype label: A2B_hP24_194_fgh_ef Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6027', '3.2856301', '0.089841987', '0.62718468', '0.34357231', '0.83724254'] model name: Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'U', 'U'] representative atom coordinates = [[0.33333333 0.66666667 0.62718468] [0.5 0. 0. ] [0.83724254 0.67448508 0.25 ] [0. 0. 0.08984199] [0.33333333 0.66666667 0.34357231]] spacegroup = 194 cell = [[5.6027, 0, 0], [-2.80135, 4.8520805297831, 0], [0, 0, 18.4084]] ========================================= Step Time Energy fmax BFGS: 0 17:31:02 -103.057395 1.865800 BFGS: 1 17:31:02 -103.208529 1.818120 BFGS: 2 17:31:02 -103.477625 1.726451 BFGS: 3 17:31:03 -103.730385 1.632086 BFGS: 4 17:31:03 -103.967388 1.535030 BFGS: 5 17:31:03 -104.188772 1.435293 BFGS: 6 17:31:04 -104.394543 1.332884 BFGS: 7 17:31:04 -104.584647 1.231487 BFGS: 8 17:31:04 -104.758991 1.130369 BFGS: 9 17:31:05 -104.917436 1.026272 BFGS: 10 17:31:05 -105.059805 0.919157 BFGS: 11 17:31:05 -105.185878 0.808973 BFGS: 12 17:31:05 -105.295392 0.695645 BFGS: 13 17:31:05 -105.388045 0.579079 BFGS: 14 17:31:05 -105.461992 0.422583 BFGS: 15 17:31:05 -105.511898 0.264119 BFGS: 16 17:31:05 -105.540172 0.103269 BFGS: 17 17:31:05 -105.544946 0.057278 BFGS: 18 17:31:05 -105.545589 0.053124 BFGS: 19 17:31:05 -105.546689 0.050200 BFGS: 20 17:31:05 -105.546940 0.041342 BFGS: 21 17:31:05 -105.547044 0.031588 BFGS: 22 17:31:05 -105.547089 0.027576 BFGS: 23 17:31:05 -105.547194 0.021170 BFGS: 24 17:31:05 -105.547347 0.021676 BFGS: 25 17:31:05 -105.547546 0.024718 BFGS: 26 17:31:05 -105.547717 0.028409 BFGS: 27 17:31:05 -105.547859 0.026202 BFGS: 28 17:31:05 -105.548007 0.018136 BFGS: 29 17:31:05 -105.548147 0.021663 BFGS: 30 17:31:05 -105.548215 0.012109 BFGS: 31 17:31:05 -105.548230 0.002529 BFGS: 32 17:31:05 -105.548231 0.000962 BFGS: 33 17:31:05 -105.548231 0.000486 BFGS: 34 17:31:05 -105.548231 0.000270 BFGS: 35 17:31:05 -105.548231 0.000074 BFGS: 36 17:31:05 -105.548231 0.000017 BFGS: 37 17:31:05 -105.548231 0.000002 BFGS: 38 17:31:05 -105.548231 0.000000 BFGS: 39 17:31:05 -105.548231 0.000000 BFGS: 40 17:31:05 -105.548231 0.000000 Minimization converged after 40 steps. Maximum force component: 3.599796734903934e-09 eV/Angstrom Maximum stress component: 1.5697242215390413e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U'] basis = [[3.33333330e-01 6.66666670e-01 6.25394720e-01] [6.66666663e-01 3.33333337e-01 1.25394720e-01] [6.66666663e-01 3.33333337e-01 3.74605280e-01] [3.33333330e-01 6.66666670e-01 8.74605280e-01] [4.99999997e-01 3.33333357e-09 9.64970796e-17] [9.99999997e-01 5.00000003e-01 9.64970796e-17] [4.99999997e-01 5.00000003e-01 9.64970796e-17] [4.99999997e-01 3.33333357e-09 5.00000000e-01] [9.99999997e-01 5.00000003e-01 5.00000000e-01] [4.99999997e-01 5.00000003e-01 5.00000000e-01] [8.34681116e-01 6.69362242e-01 2.50000000e-01] [3.30637758e-01 1.65318884e-01 2.50000000e-01] [8.34681116e-01 1.65318884e-01 2.50000000e-01] [1.65318877e-01 3.30637764e-01 7.50000000e-01] [6.69362236e-01 8.34681123e-01 7.50000000e-01] [1.65318877e-01 8.34681123e-01 7.50000000e-01] [9.99999997e-01 3.33333357e-09 9.19511928e-02] [9.99999997e-01 3.33333357e-09 5.91951193e-01] [9.99999997e-01 3.33333357e-09 9.08048807e-01] [9.99999997e-01 3.33333357e-09 4.08048807e-01] [3.33333330e-01 6.66666670e-01 3.43485769e-01] [6.66666663e-01 3.33333337e-01 8.43485769e-01] [6.66666663e-01 3.33333337e-01 6.56514231e-01] [3.33333330e-01 6.66666670e-01 1.56514231e-01]] cellpar = Cell([[5.410296321635101, 1.6697036332719723e-17, 7.00194539884561e-37], [-2.7051481608175507, 4.685454056537503, 1.6909275736211604e-36], [2.623254866791125e-36, 2.5428479616934537e-36, 17.833140893328213]]) forces = [[ 1.37819905e-30 -8.47039309e-31 -2.32303744e-09] [-1.04476380e-30 2.69512507e-31 -2.32303744e-09] [-1.21148142e-30 5.58275908e-31 2.32303744e-09] [ 1.06699281e-30 -6.16028588e-31 2.32303744e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.80596918e-25 3.59979673e-09 1.46540288e-31] [-3.11751542e-09 -1.79989837e-09 -1.18751688e-45] [ 3.11751542e-09 -1.79989837e-09 -3.80586118e-46] [-2.32993388e-25 -3.59979673e-09 -1.56810300e-45] [ 3.11751542e-09 1.79989837e-09 1.18751688e-45] [-3.11751542e-09 1.79989837e-09 3.80586118e-46] [ 2.66748203e-31 8.31237511e-47 5.77178367e-10] [-1.77832136e-31 3.08014294e-31 5.77178367e-10] [-1.77832136e-31 -8.28493419e-47 -5.77178367e-10] [ 8.89160678e-32 -1.54007147e-31 -5.77178367e-10] [-1.68940529e-30 4.62021441e-31 -3.02880174e-09] [ 1.76720685e-30 -1.21280628e-30 -3.02880174e-09] [ 2.02284054e-30 -1.03954824e-30 3.02880174e-09] [-1.95615349e-30 3.08014294e-31 3.02880174e-09]] stress = [-1.56972422e-10 -1.56972422e-10 -1.08317173e-10 3.44205432e-34 8.51687568e-35 2.14497587e-26] energy per atom = -4.397842976166955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0