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_ZhouZimmermanWong_2008_PdH__MO_114797992931_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 17:30:38 -0.470798 0.7244 BFGS: 1 17:30:38 -0.492561 0.7676 BFGS: 2 17:30:38 -0.639924 1.0237 BFGS: 3 17:30:38 -0.791236 1.1153 BFGS: 4 17:30:38 -0.966733 1.2565 BFGS: 5 17:30:38 -1.150190 1.2624 BFGS: 6 17:30:38 -1.324825 1.5967 BFGS: 7 17:30:38 -1.414551 0.3293 BFGS: 8 17:30:38 -1.416154 0.2315 BFGS: 9 17:30:38 -1.418112 0.0418 BFGS: 10 17:30:38 -1.418092 0.0751 BFGS: 11 17:30:38 -1.418191 0.0042 BFGS: 12 17:30:38 -1.418192 0.0010 BFGS: 13 17:30:38 -1.418192 0.0000 BFGS: 14 17:30:38 -1.418192 0.0000 BFGS: 15 17:30:38 -1.418192 0.0000 Minimization converged after 15 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.1246518656319824e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H'] basis = [[0. 0. 0.]] cellpar = Cell([[2.192770465496168, -3.9547578246509495e-34, 2.8051434576912002e-33], [-7.2961371354151215e-34, 2.1927704654961677, -2.0490835942424515e-17], [5.473155348051968e-33, -1.9599378097312768e-17, 2.1927704649642212]]) forces = [[0. 0. 0.]] stress = [ 1.53782725e-10 1.53782725e-10 -2.12465187e-10 6.78686243e-27 -9.14154831e-43 9.50602624e-59] energy per atom = -1.4151006466135947 =============================================== 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.