element(s): ['Mo'] AFLOW prototype label: A_hP4_194_ac 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: ['2.7695', '3.5762773'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Mo'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.7695, 0, 0], [-1.38475, 2.398457355781, 0], [0, 0, 9.9045]] ========================================= Step Time Energy fmax BFGS: 0 16:14:06 -26.982737 3.886936 BFGS: 1 16:14:06 -27.507496 4.267899 BFGS: 2 16:14:06 -28.070546 4.466867 BFGS: 3 16:14:06 -28.658256 4.465099 BFGS: 4 16:14:06 -29.257466 4.285965 BFGS: 5 16:14:06 -29.855176 4.004270 BFGS: 6 16:14:06 -30.421858 3.780412 BFGS: 7 16:14:06 -30.927177 3.592507 BFGS: 8 16:14:06 -31.372317 3.449462 BFGS: 9 16:14:06 -31.751604 3.390011 BFGS: 10 16:14:06 -32.064778 3.399645 BFGS: 11 16:14:06 -32.322522 3.434604 BFGS: 12 16:14:06 -32.539314 3.420877 BFGS: 13 16:14:06 -32.724586 3.280068 BFGS: 14 16:14:06 -32.880815 2.951928 BFGS: 15 16:14:06 -33.006288 2.403138 BFGS: 16 16:14:06 -33.098899 1.630602 BFGS: 17 16:14:06 -33.160740 1.360172 BFGS: 18 16:14:06 -33.204576 1.298706 BFGS: 19 16:14:06 -33.242886 0.860446 BFGS: 20 16:14:06 -33.270851 0.169590 BFGS: 21 16:14:06 -33.272083 0.020066 BFGS: 22 16:14:06 -33.272094 0.001285 BFGS: 23 16:14:06 -33.272094 0.000130 BFGS: 24 16:14:06 -33.272094 0.000004 BFGS: 25 16:14:06 -33.272094 0.000000 BFGS: 26 16:14:06 -33.272094 0.000000 Minimization converged after 26 steps. Maximum force component: 1.384603893576786e-31 eV/Angstrom Maximum stress component: 9.37301793207727e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.58459327e-43 1.02191671e-42 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.4320680882121173, 5.668479894430676e-19, 8.35533760623605e-28], [-1.2160340441060586, 2.1062327481251475, 1.67106751141071e-27], [2.8258739993871244e-27, 8.157595482345995e-27, 7.747733925726711]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.99700715e-32 9.31592122e-51 7.95818281e-33] [-1.19910215e-31 1.38460389e-31 9.61216542e-59]] stress = [ 2.33133032e-12 2.33133032e-12 9.37301793e-11 -1.08836444e-35 -3.77020502e-36 -1.02375798e-28] energy per atom = -8.318023414837057 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0