element(s): ['H'] AFLOW prototype label: A_tP1_123_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1695', '0.94664774'] model name: EAM_Dynamo_ZhouBarteltSills_2021_PdHHe__MO_865505436319_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0 0 0]] spacegroup = 123 cell = [[3.1695, 0, 0], [0, 3.1695, 0], [0, 0, 3.0004]] ========================================= Step Time Energy fmax BFGS: 0 16:44:10 9.305816 0.711918 BFGS: 1 16:44:10 9.284780 0.750982 BFGS: 2 16:44:10 9.139523 1.016537 BFGS: 3 16:44:10 8.988545 1.121524 BFGS: 4 16:44:10 8.809294 1.303362 BFGS: 5 16:44:10 8.611422 1.408662 BFGS: 6 16:44:10 8.397353 2.077110 BFGS: 7 16:44:10 8.218752 0.961000 BFGS: 8 16:44:10 8.111764 0.551137 BFGS: 9 16:44:10 8.113218 0.747545 BFGS: 10 16:44:10 8.107945 0.199966 BFGS: 11 16:44:10 8.107324 0.048994 BFGS: 12 16:44:10 8.107307 0.027033 BFGS: 13 16:44:10 8.107300 0.001904 BFGS: 14 16:44:10 8.107300 0.000120 BFGS: 15 16:44:10 8.107300 0.000046 BFGS: 16 16:44:10 8.107300 0.000001 BFGS: 17 16:44:10 8.107300 0.000000 BFGS: 18 16:44:10 8.107300 0.000000 Minimization converged after 18 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.1472824052685806e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H'] basis = [[0. 0. 0.]] cellpar = Cell([[2.0652232131304817, 1.3128204306859525e-33, -9.248736597020255e-33], [-3.312267640111048e-34, 2.0652232131304817, 4.878216235193956e-17], [6.289282954207877e-33, 5.01107061056774e-17, 2.0652232131321604]]) forces = [[0. 0. 0.]] stress = [ 2.82984083e-11 2.82984083e-11 3.14728241e-11 -2.82538490e-26 -9.03101338e-35 6.64226457e-50] energy per atom = -1.6683245548142658 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP1_123_a, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.