element(s): ['Si'] 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: ['2.6513', '0.93471127'] model name: EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[2.6513, 0, 0], [-1.32565, 2.2960931530537, 0], [0, 0, 2.4782]] ========================================= Step Time Energy fmax BFGS: 0 16:53:05 -2.340633 3.874363 BFGS: 1 16:53:05 -3.067218 7.895476 BFGS: 2 16:53:05 -3.081527 6.327481 BFGS: 3 16:53:05 -3.263262 4.356224 BFGS: 4 16:53:05 -3.307662 3.132563 BFGS: 5 16:53:05 -3.398790 3.810978 BFGS: 6 16:53:05 -3.429995 0.796863 BFGS: 7 16:53:05 -3.434077 0.223809 BFGS: 8 16:53:05 -3.434420 0.005534 BFGS: 9 16:53:05 -3.434420 0.000019 BFGS: 10 16:53:05 -3.434420 0.000000 BFGS: 11 16:53:05 -3.434420 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.2815466683205258e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[2.8729768761350614, -2.125684113920503e-18, 2.6987801792336155e-38], [-1.4364884380675307, 2.4880709592182213, -2.515980644668992e-35], [3.3437382618876615e-35, -1.9252076737289448e-35, 2.4664287565523453]]) forces = [[0. 0. 0.]] stress = [-2.28154667e-10 -2.28154667e-10 -7.66249121e-11 -9.07178625e-46 3.66474768e-45 3.54599897e-26] energy per atom = -3.434420467470746 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0