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 14:31:12 55.670643 3.9692 BFGS: 1 14:31:12 55.070542 4.0321 BFGS: 2 14:31:12 54.461102 4.0933 BFGS: 3 14:31:12 53.842599 4.1529 BFGS: 4 14:31:12 53.215459 4.2085 BFGS: 5 14:31:12 52.580287 4.2595 BFGS: 6 14:31:12 51.937909 4.3044 BFGS: 7 14:31:12 51.289266 4.3423 BFGS: 8 14:31:12 50.635587 4.3719 BFGS: 9 14:31:12 49.978231 4.3912 BFGS: 10 14:31:12 49.318742 4.3999 BFGS: 11 14:31:12 48.658916 4.3958 BFGS: 12 14:31:12 48.000597 4.3796 BFGS: 13 14:31:12 47.351308 4.3863 BFGS: 14 14:31:12 46.678997 4.5608 BFGS: 15 14:31:12 45.987393 4.6485 BFGS: 16 14:31:12 45.287679 4.6713 BFGS: 17 14:31:12 44.588882 4.6375 BFGS: 18 14:31:12 43.898991 4.5533 BFGS: 19 14:31:12 43.225271 4.4222 BFGS: 20 14:31:12 42.574452 4.2494 BFGS: 21 14:31:12 41.951131 4.0818 BFGS: 22 14:31:12 41.342671 4.0304 BFGS: 23 14:31:12 40.742412 3.9696 BFGS: 24 14:31:12 40.153115 3.8814 BFGS: 25 14:31:12 39.579918 3.7544 BFGS: 26 14:31:12 39.029128 3.5828 BFGS: 27 14:31:12 38.507337 3.3679 BFGS: 28 14:31:13 38.023160 2.8464 BFGS: 29 14:31:13 37.568708 3.2258 BFGS: 30 14:31:13 37.067070 3.4280 BFGS: 31 14:31:13 36.549083 3.4532 BFGS: 32 14:31:13 36.035532 3.3814 BFGS: 33 14:31:13 35.540262 3.2021 BFGS: 34 14:31:13 35.080955 2.9014 BFGS: 35 14:31:13 34.671970 2.5447 BFGS: 36 14:31:13 34.314176 2.2650 BFGS: 37 14:31:13 33.994251 1.9875 BFGS: 38 14:31:13 33.722746 1.6172 BFGS: 39 14:31:13 33.513864 1.1533 BFGS: 40 14:31:13 33.377742 0.7398 BFGS: 41 14:31:13 33.287387 0.4376 BFGS: 42 14:31:13 33.248435 0.0719 BFGS: 43 14:31:13 33.247507 0.0095 BFGS: 44 14:31:13 33.247491 0.0002 BFGS: 45 14:31:13 33.247491 0.0000 BFGS: 46 14:31:13 33.247491 0.0000 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