element(s): ['H', 'Pd'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0996'] model name: EAM_Dynamo_ZhouBarteltSills_2021_PdHHe__MO_865505436319_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.0996, 0, 0], [0, 4.0996, 0], [0, 0, 4.0996]] ========================================= Step Time Energy fmax BFGS: 0 12:10:48 55.670643 3.969192 BFGS: 1 12:10:48 55.070542 4.032138 BFGS: 2 12:10:48 54.461102 4.093305 BFGS: 3 12:10:48 53.842599 4.152939 BFGS: 4 12:10:48 53.215459 4.208463 BFGS: 5 12:10:48 52.580287 4.259473 BFGS: 6 12:10:49 51.937909 4.304444 BFGS: 7 12:10:49 51.289266 4.342337 BFGS: 8 12:10:49 50.635587 4.371922 BFGS: 9 12:10:49 49.978231 4.391210 BFGS: 10 12:10:49 49.318742 4.399897 BFGS: 11 12:10:49 48.658916 4.395819 BFGS: 12 12:10:49 48.000597 4.379642 BFGS: 13 12:10:49 47.351308 4.386274 BFGS: 14 12:10:49 46.678997 4.560767 BFGS: 15 12:10:49 45.987393 4.648498 BFGS: 16 12:10:49 45.287679 4.671312 BFGS: 17 12:10:49 44.588882 4.637518 BFGS: 18 12:10:50 43.898991 4.553333 BFGS: 19 12:10:50 43.225271 4.422190 BFGS: 20 12:10:50 42.574452 4.249436 BFGS: 21 12:10:50 41.951131 4.081795 BFGS: 22 12:10:50 41.342671 4.030406 BFGS: 23 12:10:50 40.742412 3.969625 BFGS: 24 12:10:50 40.153115 3.881414 BFGS: 25 12:10:50 39.579918 3.754352 BFGS: 26 12:10:51 39.029128 3.582772 BFGS: 27 12:10:51 38.507337 3.367902 BFGS: 28 12:10:51 38.023160 2.846436 BFGS: 29 12:10:51 37.568708 3.225784 BFGS: 30 12:10:51 37.067070 3.427964 BFGS: 31 12:10:52 36.549083 3.453161 BFGS: 32 12:10:52 36.035532 3.381356 BFGS: 33 12:10:52 35.540262 3.202054 BFGS: 34 12:10:52 35.080955 2.901444 BFGS: 35 12:10:52 34.671970 2.544698 BFGS: 36 12:10:52 34.314176 2.265022 BFGS: 37 12:10:52 33.994251 1.987510 BFGS: 38 12:10:52 33.722746 1.617194 BFGS: 39 12:10:52 33.513864 1.153333 BFGS: 40 12:10:52 33.377742 0.739760 BFGS: 41 12:10:52 33.287387 0.437601 BFGS: 42 12:10:53 33.248435 0.071885 BFGS: 43 12:10:53 33.247507 0.009466 BFGS: 44 12:10:53 33.247491 0.000161 BFGS: 45 12:10:53 33.247491 0.000001 BFGS: 46 12:10:53 33.247491 0.000000 Minimization converged after 46 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.194766411750879e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.26640917e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.27587494e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.79922752e-49 0.00000000e+00] [5.09942064e-49 5.00000000e-01 0.00000000e+00] [3.01961119e-67 7.65524963e-34 5.00000000e-01]] cellpar = Cell([[3.0189948662832697, -9.665569613182203e-33, -2.3923345044227227e-33], [-1.1908417243419689e-33, 3.0189948662832697, -9.178382503842143e-18], [2.9353572913429858e-33, -9.178382503842141e-18, 3.0189948662832697]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 2.19476641e-11 2.19476641e-11 2.19476641e-11 -5.27641845e-29 0.00000000e+00 -6.96487283e-62] energy per atom = -6.1842928094732255 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0