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 15:07:09 -103.057395 1.8658 BFGS: 1 15:07:09 -103.208529 1.8181 BFGS: 2 15:07:09 -103.477625 1.7265 BFGS: 3 15:07:09 -103.730385 1.6321 BFGS: 4 15:07:09 -103.967388 1.5350 BFGS: 5 15:07:09 -104.188772 1.4353 BFGS: 6 15:07:09 -104.394543 1.3329 BFGS: 7 15:07:09 -104.584647 1.2315 BFGS: 8 15:07:09 -104.758991 1.1304 BFGS: 9 15:07:09 -104.917436 1.0263 BFGS: 10 15:07:09 -105.059805 0.9192 BFGS: 11 15:07:09 -105.185878 0.8090 BFGS: 12 15:07:09 -105.295392 0.6956 BFGS: 13 15:07:09 -105.388045 0.5791 BFGS: 14 15:07:09 -105.461992 0.4226 BFGS: 15 15:07:10 -105.511898 0.2641 BFGS: 16 15:07:10 -105.540172 0.1033 BFGS: 17 15:07:10 -105.544946 0.0573 BFGS: 18 15:07:10 -105.545589 0.0531 BFGS: 19 15:07:10 -105.546689 0.0502 BFGS: 20 15:07:10 -105.546940 0.0413 BFGS: 21 15:07:10 -105.547044 0.0316 BFGS: 22 15:07:10 -105.547089 0.0276 BFGS: 23 15:07:10 -105.547194 0.0212 BFGS: 24 15:07:10 -105.547347 0.0217 BFGS: 25 15:07:10 -105.547546 0.0247 BFGS: 26 15:07:10 -105.547717 0.0284 BFGS: 27 15:07:10 -105.547859 0.0262 BFGS: 28 15:07:10 -105.548007 0.0181 BFGS: 29 15:07:10 -105.548147 0.0217 BFGS: 30 15:07:10 -105.548215 0.0121 BFGS: 31 15:07:10 -105.548230 0.0025 BFGS: 32 15:07:10 -105.548231 0.0010 BFGS: 33 15:07:10 -105.548231 0.0005 BFGS: 34 15:07:10 -105.548231 0.0003 BFGS: 35 15:07:10 -105.548231 0.0001 BFGS: 36 15:07:10 -105.548231 0.0000 BFGS: 37 15:07:10 -105.548231 0.0000 BFGS: 38 15:07:10 -105.548231 0.0000 BFGS: 39 15:07:10 -105.548231 0.0000 BFGS: 40 15:07:10 -105.548231 0.0000 Minimization converged after 40 steps. Maximum force component: 3.5997766504621205e-09 eV/Angstrom Maximum stress component: 1.5697223561724171e-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([[5.410296321635102, 2.2370077446213397e-18, 9.13455793822556e-38], [-2.705148160817551, 4.685454056537503, 9.147090053324014e-38], [4.7939145061017405e-37, -6.142580506116009e-36, 17.833140893328213]]) forces = [[-4.44580339e-32 6.93032162e-31 -2.32298696e-09] [-1.33374102e-31 2.31010721e-31 -2.32298696e-09] [-3.33435254e-31 -3.85017868e-32 2.32298696e-09] [-5.55725424e-31 -2.69512507e-31 2.32298696e-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] [ 5.34137762e-26 3.59977665e-09 1.46540288e-31] [-3.11749803e-09 -1.79988833e-09 -1.05317667e-46] [ 3.11749803e-09 -1.79988833e-09 -4.81413485e-50] [-4.67004082e-25 -3.59977665e-09 -1.05365808e-46] [ 3.11749803e-09 1.79988833e-09 2.93080576e-31] [-3.11749803e-09 1.79988833e-09 4.81413485e-50] [ 1.55155761e-47 -1.98805538e-46 5.77172275e-10] [ 1.77832136e-31 -3.08014294e-31 5.77172275e-10] [ 3.55664271e-31 1.98952595e-46 -5.77172275e-10] [-1.55155761e-47 1.98805538e-46 -5.77172275e-10] [ 7.14801826e-31 6.10012684e-31 -3.02881832e-09] [-3.55664271e-31 6.16028588e-31 -3.02881832e-09] [-8.89160678e-31 -3.08014294e-31 3.02881832e-09] [-1.66717627e-31 -1.55932236e-30 3.02881832e-09]] stress = [-1.56972236e-10 -1.56972236e-10 -1.08316836e-10 -5.90066456e-34 3.40675027e-34 8.07163101e-26] energy per atom = -4.397842976166953 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0