element(s): ['K'] AFLOW prototype label: A_hP3_191_ad 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: ['5.4143', '1.1679996'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['K', 'K'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ]] spacegroup = 191 cell = [[5.4143, 0, 0], [-2.70715, 4.6889213437101, 0], [0, 0, 6.3239]] ========================================= Step Time Energy fmax BFGS: 0 15:14:39 2.736440 6.9165 BFGS: 1 15:14:39 2.089029 6.0260 BFGS: 2 15:14:39 1.526745 5.2328 BFGS: 3 15:14:40 1.038728 4.5439 BFGS: 4 15:14:40 0.614580 3.9471 BFGS: 5 15:14:40 0.245176 3.4306 BFGS: 6 15:14:40 -0.077377 2.9830 BFGS: 7 15:14:40 -0.359806 2.5932 BFGS: 8 15:14:40 -0.607871 2.2543 BFGS: 9 15:14:40 -0.826242 1.9496 BFGS: 10 15:14:40 -1.018586 1.6772 BFGS: 11 15:14:40 -1.188241 1.4312 BFGS: 12 15:14:40 -1.338075 1.2071 BFGS: 13 15:14:40 -1.470656 1.0019 BFGS: 14 15:14:40 -1.588381 1.0210 BFGS: 15 15:14:40 -1.693549 1.0955 BFGS: 16 15:14:40 -1.788379 1.1692 BFGS: 17 15:14:41 -1.875075 1.2546 BFGS: 18 15:14:41 -1.955789 1.3222 BFGS: 19 15:14:41 -2.032397 1.3785 BFGS: 20 15:14:41 -2.104560 1.4174 BFGS: 21 15:14:41 -2.169314 1.4327 BFGS: 22 15:14:41 -2.227066 1.4239 BFGS: 23 15:14:41 -2.278713 1.3920 BFGS: 24 15:14:41 -2.324758 1.3379 BFGS: 25 15:14:41 -2.365510 1.2613 BFGS: 26 15:14:41 -2.401175 1.1594 BFGS: 27 15:14:41 -2.431969 1.0265 BFGS: 28 15:14:41 -2.458388 0.8533 BFGS: 29 15:14:41 -2.482022 0.6268 BFGS: 30 15:14:41 -2.507798 0.5025 BFGS: 31 15:14:41 -2.548142 0.4516 BFGS: 32 15:14:42 -2.586646 0.3662 BFGS: 33 15:14:42 -2.618325 0.2683 BFGS: 34 15:14:42 -2.641155 0.1780 BFGS: 35 15:14:42 -2.652479 0.0823 BFGS: 36 15:14:42 -2.653349 0.0175 BFGS: 37 15:14:42 -2.653370 0.0039 BFGS: 38 15:14:42 -2.653372 0.0000 BFGS: 39 15:14:42 -2.653372 0.0000 BFGS: 40 15:14:42 -2.653372 0.0000 Minimization converged after 40 steps. Maximum force component: 9.382807715183797e-32 eV/Angstrom Maximum stress component: 6.348171746560439e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K', 'K', 'K'] basis = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ] [0.66666667 0.33333333 0.5 ]] cellpar = Cell([[7.3077484535677755, 1.309173334462954e-16, -2.9335849149552466e-35], [-3.6538742267838877, 6.328695805256141, -7.289859191087651e-35], [-3.70025067292875e-34, 2.7323466329833055e-34, 4.354103362678328]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.50374770e-32 -2.60023995e-32 1.78984087e-67] [-9.38280772e-32 4.55041991e-32 -2.52956776e-67]] stress = [ 6.34817175e-13 6.34817175e-13 -1.67239293e-13 -1.86378693e-35 5.45352848e-47 -2.05783471e-28] energy per atom = -0.8844571978328943 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0