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 16:50:22 55.670643 3.969192 BFGS: 1 16:50:22 55.070542 4.032138 BFGS: 2 16:50:22 54.461102 4.093305 BFGS: 3 16:50:22 53.842599 4.152939 BFGS: 4 16:50:23 53.215459 4.208463 BFGS: 5 16:50:23 52.580287 4.259473 BFGS: 6 16:50:23 51.937909 4.304444 BFGS: 7 16:50:24 51.289266 4.342337 BFGS: 8 16:50:24 50.635587 4.371922 BFGS: 9 16:50:24 49.978231 4.391210 BFGS: 10 16:50:25 49.318742 4.399897 BFGS: 11 16:50:25 48.658916 4.395819 BFGS: 12 16:50:25 48.000597 4.379642 BFGS: 13 16:50:25 47.351308 4.386274 BFGS: 14 16:50:26 46.678997 4.560767 BFGS: 15 16:50:26 45.987393 4.648498 BFGS: 16 16:50:26 45.287679 4.671312 BFGS: 17 16:50:27 44.588882 4.637518 BFGS: 18 16:50:27 43.898991 4.553333 BFGS: 19 16:50:27 43.225271 4.422190 BFGS: 20 16:50:27 42.574452 4.249436 BFGS: 21 16:50:28 41.951131 4.081795 BFGS: 22 16:50:28 41.342671 4.030406 BFGS: 23 16:50:28 40.742412 3.969625 BFGS: 24 16:50:29 40.153115 3.881414 BFGS: 25 16:50:29 39.579918 3.754352 BFGS: 26 16:50:29 39.029128 3.582772 BFGS: 27 16:50:30 38.507337 3.367902 BFGS: 28 16:50:30 38.023160 2.846436 BFGS: 29 16:50:30 37.568708 3.225784 BFGS: 30 16:50:31 37.067070 3.427964 BFGS: 31 16:50:31 36.549083 3.453161 BFGS: 32 16:50:31 36.035532 3.381356 BFGS: 33 16:50:31 35.540262 3.202054 BFGS: 34 16:50:32 35.080955 2.901444 BFGS: 35 16:50:32 34.671970 2.544698 BFGS: 36 16:50:32 34.314176 2.265022 BFGS: 37 16:50:33 33.994251 1.987510 BFGS: 38 16:50:33 33.722746 1.617194 BFGS: 39 16:50:33 33.513864 1.153333 BFGS: 40 16:50:34 33.377742 0.739760 BFGS: 41 16:50:34 33.287387 0.437601 BFGS: 42 16:50:34 33.248435 0.071885 BFGS: 43 16:50:35 33.247507 0.009466 BFGS: 44 16:50:35 33.247491 0.000161 BFGS: 45 16:50:35 33.247491 0.000001 BFGS: 46 16:50:36 33.247491 0.000000 Minimization converged after 46 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.1947824136083528e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.14659355e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.46556228e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.27485516e-49 0.00000000e+00] [4.53281835e-49 5.00000000e-01 5.10349975e-34] [0.00000000e+00 7.33628090e-34 5.00000000e-01]] cellpar = Cell([[3.0189948662832697, 4.869098075147135e-34, -4.665952980714405e-33], [9.024462434325589e-33, 3.0189948662832697, -1.0487456411165532e-18], [4.6411034039285194e-33, -1.0487456411165698e-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 = [ 2.19478241e-11 2.19478241e-11 2.19478241e-11 1.37264384e-29 -2.87378746e-33 -6.80284007e-52] energy per atom = -6.184292809473232 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0