element(s): ['Cd'] AFLOW prototype label: A_hP2_194_c 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: ['3.0419', '1.8324403'] model name: EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.0419, 0, 0], [-1.52095, 2.6343626757719, 0], [0, 0, 5.5741]] ========================================= Step Time Energy fmax BFGS: 0 17:01:24 -1.507087 0.185263 BFGS: 1 17:01:24 -1.508057 0.164137 BFGS: 2 17:01:24 -1.511823 0.019096 BFGS: 3 17:01:24 -1.511873 0.012874 BFGS: 4 17:01:24 -1.511877 0.013695 BFGS: 5 17:01:24 -1.511886 0.014598 BFGS: 6 17:01:24 -1.511907 0.015059 BFGS: 7 17:01:24 -1.511947 0.013975 BFGS: 8 17:01:24 -1.512008 0.012409 BFGS: 9 17:01:24 -1.512057 0.007120 BFGS: 10 17:01:24 -1.512065 0.003011 BFGS: 11 17:01:24 -1.512067 0.000030 BFGS: 12 17:01:24 -1.512067 0.000000 BFGS: 13 17:01:24 -1.512067 0.000000 Minimization converged after 13 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.488130842017295e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[3.0905451430584634, -4.5702437617460044e-18, 4.845824608189973e-38], [-1.5452725715292317, 2.6764906054312414, -2.1764867383703605e-37], [-1.5662842344918398e-37, 5.8320686527862e-38, 5.516245427214553]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.48813084e-11 1.48813084e-11 1.22693976e-11 -5.21784499e-35 -9.03757263e-35 -1.23332826e-27] energy per atom = -1.0976452078565002 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0