element(s): ['Ca'] AFLOW prototype label: A_hP1_191_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: ['3.7384', '0.93031778'] model name: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[3.7384, 0, 0], [-1.8692, 3.2375493695077, 0], [0, 0, 3.4779]] ========================================= Step Time Energy fmax BFGS: 0 16:51:10 -1.649646 0.557169 BFGS: 1 16:51:10 -1.655690 0.423974 BFGS: 2 16:51:10 -1.666009 0.053547 BFGS: 3 16:51:10 -1.666244 0.022906 BFGS: 4 16:51:10 -1.666266 0.017705 BFGS: 5 16:51:10 -1.666280 0.011539 BFGS: 6 16:51:10 -1.666284 0.003061 BFGS: 7 16:51:10 -1.666284 0.000334 BFGS: 8 16:51:10 -1.666284 0.000035 BFGS: 9 16:51:10 -1.666284 0.000002 BFGS: 10 16:51:10 -1.666284 0.000000 BFGS: 11 16:51:10 -1.666284 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.591610755014342e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca'] basis = [[0. 0. 0.]] cellpar = Cell([[3.8263660744231256, -1.5187234334087377e-17, -2.3393083780782196e-36], [-1.9131830372115628, 3.313730224629365, 2.5960705766894502e-36], [1.577042237258431e-36, 2.2894901242593692e-36, 3.612193095594003]]) forces = [[0. 0. 0.]] stress = [-6.59161076e-12 -6.59161076e-12 -5.86521123e-12 -6.35248087e-48 -5.23038935e-48 2.84806128e-28] energy per atom = -1.6662843898689061 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0