element(s): ['Ca'] AFLOW prototype label: A_tI8_140_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4277', '0.87422755', '0.169563'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca'] representative atom coordinates = [[0.169563 0.669563 0. ]] spacegroup = 140 cell = [[7.4277, 0, 0], [0, 7.4277, 0], [0, 0, 6.4935]] ========================================= Step Time Energy fmax BFGS: 0 16:34:12 -5.667531 0.948264 BFGS: 1 16:34:12 -5.703685 0.948207 BFGS: 2 16:34:12 -5.837111 0.945758 BFGS: 3 16:34:12 -5.970151 0.939284 BFGS: 4 16:34:12 -6.102280 0.928331 BFGS: 5 16:34:12 -6.233071 0.912615 BFGS: 6 16:34:12 -6.361794 0.891052 BFGS: 7 16:34:13 -6.487694 0.862571 BFGS: 8 16:34:13 -6.609756 0.826209 BFGS: 9 16:34:13 -6.727007 0.782007 BFGS: 10 16:34:13 -6.838345 0.738657 BFGS: 11 16:34:13 -6.942415 0.686613 BFGS: 12 16:34:13 -7.037696 0.624530 BFGS: 13 16:34:13 -7.122522 0.551107 BFGS: 14 16:34:13 -7.194929 0.464486 BFGS: 15 16:34:13 -7.252202 0.363347 BFGS: 16 16:34:13 -7.291326 0.247579 BFGS: 17 16:34:13 -7.310309 0.129267 BFGS: 18 16:34:13 -7.313046 0.203781 BFGS: 19 16:34:13 -7.315156 0.230387 BFGS: 20 16:34:13 -7.324944 0.299591 BFGS: 21 16:34:13 -7.332804 0.284112 BFGS: 22 16:34:13 -7.339224 0.197494 BFGS: 23 16:34:13 -7.341796 0.123516 BFGS: 24 16:34:13 -7.343909 0.082571 BFGS: 25 16:34:13 -7.346168 0.059489 BFGS: 26 16:34:13 -7.347244 0.021889 BFGS: 27 16:34:13 -7.347441 0.009392 BFGS: 28 16:34:13 -7.347458 0.001157 BFGS: 29 16:34:13 -7.347458 0.000049 BFGS: 30 16:34:13 -7.347458 0.000002 BFGS: 31 16:34:13 -7.347458 0.000000 BFGS: 32 16:34:13 -7.347458 0.000000 Minimization converged after 32 steps. Maximum force component: 1.2224624462303422e-09 eV/Angstrom Maximum stress component: 2.1486308899134297e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca'] basis = [[1.74695152e-01 6.74695152e-01 5.17228844e-34] [8.25304848e-01 3.25304848e-01 0.00000000e+00] [3.25304848e-01 1.74695152e-01 5.17228844e-34] [6.74695152e-01 8.25304848e-01 0.00000000e+00] [8.25304848e-01 6.74695152e-01 5.00000000e-01] [1.74695152e-01 3.25304848e-01 5.00000000e-01] [6.74695152e-01 1.74695152e-01 5.00000000e-01] [3.25304848e-01 8.25304848e-01 5.00000000e-01]] cellpar = Cell([[6.594323315523653, 6.550959174896092e-36, -8.015184083162194e-33], [3.810524483629558e-36, 6.5943233155236465, 2.6214719693576468e-17], [1.536407097416728e-32, 2.1762499115934706e-17, 5.957687678384881]]) forces = [[-1.22246245e-09 -1.22246245e-09 -4.85971173e-27] [ 1.22246245e-09 1.22246245e-09 4.85971173e-27] [ 1.22246245e-09 -1.22246245e-09 -4.85971173e-27] [-1.22246245e-09 1.22246245e-09 4.85971173e-27] [ 1.22246245e-09 -1.22246245e-09 -4.85971173e-27] [-1.22246245e-09 1.22246245e-09 4.85971173e-27] [-1.22246245e-09 -1.22246245e-09 -4.85971173e-27] [ 1.22246245e-09 1.22246245e-09 4.85971173e-27]] stress = [-7.15242879e-12 -7.15242879e-12 2.14863089e-11 -2.21790640e-28 1.96088674e-35 -7.52600288e-53] energy per atom = -0.9184322418469503 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0