element(s): ['Mo', 'S'] AFLOW prototype label: AB2_hR3_166_a_c Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2047217', '5.9412636', '0.24969054'] model name: SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.24969054]] spacegroup = 166 cell = [[3.2047, 0, 0], [-1.60235, 2.775351611508, 0], [0, 0, 19.0401]] ========================================= Step Time Energy fmax BFGS: 0 13:16:58 -39.006274 1.089742 BFGS: 1 13:16:58 -39.126201 1.152652 BFGS: 2 13:16:58 -39.381229 1.531507 BFGS: 3 13:16:58 -39.533052 1.750551 BFGS: 4 13:16:58 -39.644560 1.864151 BFGS: 5 13:16:58 -39.739751 1.909847 BFGS: 6 13:16:58 -39.827222 1.910215 BFGS: 7 13:16:58 -39.909970 1.878504 BFGS: 8 13:16:58 -39.988903 1.822772 BFGS: 9 13:16:58 -40.064104 1.748172 BFGS: 10 13:16:58 -40.135319 1.658132 BFGS: 11 13:16:58 -40.202173 1.554988 BFGS: 12 13:16:58 -40.264266 1.440340 BFGS: 13 13:16:58 -40.321220 1.315313 BFGS: 14 13:16:58 -40.372699 1.180762 BFGS: 15 13:16:58 -40.418417 1.037492 BFGS: 16 13:16:58 -40.458138 0.886480 BFGS: 17 13:16:58 -40.491701 0.729107 BFGS: 18 13:16:58 -40.519069 0.567372 BFGS: 19 13:16:58 -40.540451 0.404086 BFGS: 20 13:16:58 -40.556566 0.395224 BFGS: 21 13:16:58 -40.569165 0.426456 BFGS: 22 13:16:58 -40.581642 0.429407 BFGS: 23 13:16:58 -40.597861 0.389951 BFGS: 24 13:16:58 -40.619653 0.292349 BFGS: 25 13:16:58 -40.638856 0.232369 BFGS: 26 13:16:58 -40.648020 0.088765 BFGS: 27 13:16:58 -40.649143 0.024280 BFGS: 28 13:16:58 -40.649290 0.003336 BFGS: 29 13:16:58 -40.649297 0.003390 BFGS: 30 13:16:58 -40.649313 0.002602 BFGS: 31 13:16:58 -40.649327 0.002713 BFGS: 32 13:16:58 -40.649340 0.001626 BFGS: 33 13:16:58 -40.649344 0.000256 BFGS: 34 13:16:58 -40.649346 0.000298 BFGS: 35 13:16:58 -40.649346 0.000333 BFGS: 36 13:16:58 -40.649347 0.000154 BFGS: 37 13:16:58 -40.649347 0.000017 BFGS: 38 13:16:58 -40.649347 0.000046 BFGS: 39 13:16:58 -40.649347 0.000038 BFGS: 40 13:16:58 -40.649347 0.000012 BFGS: 41 13:16:58 -40.649347 0.000005 BFGS: 42 13:16:58 -40.649347 0.000008 BFGS: 43 13:16:58 -40.649347 0.000005 BFGS: 44 13:16:58 -40.649347 0.000001 BFGS: 45 13:16:58 -40.649347 0.000001 BFGS: 46 13:16:58 -40.649347 0.000001 BFGS: 47 13:16:58 -40.649347 0.000001 BFGS: 48 13:16:58 -40.649347 0.000001 BFGS: 49 13:16:58 -40.649347 0.000000 BFGS: 50 13:16:58 -40.649347 0.000000 BFGS: 51 13:16:58 -40.649347 0.000000 BFGS: 52 13:16:58 -40.649347 0.000000 BFGS: 53 13:16:58 -40.649347 0.000000 BFGS: 54 13:16:58 -40.649347 0.000000 BFGS: 55 13:16:58 -40.649347 0.000000 BFGS: 56 13:16:58 -40.649347 0.000000 BFGS: 57 13:16:58 -40.649347 0.000000 BFGS: 58 13:16:58 -40.649347 0.000000 BFGS: 59 13:16:58 -40.649347 0.000000 BFGS: 60 13:16:58 -40.649347 0.000000 BFGS: 61 13:16:58 -40.649347 0.000000 BFGS: 62 13:16:58 -40.649347 0.000000 Minimization converged after 62 steps. Maximum force component: 5.333280265280944e-09 eV/Angstrom Maximum stress component: 2.50174880152683e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.00000000e+00 6.67655714e-33 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [2.72717057e-31 2.43804397e-31 2.61031926e-01] [1.74512115e-30 8.35900790e-31 7.38968074e-01] [6.66666667e-01 3.33333333e-01 5.94365260e-01] [6.66666667e-01 3.33333333e-01 7.23014070e-02] [3.33333333e-01 6.66666667e-01 9.27698593e-01] [3.33333333e-01 6.66666667e-01 4.05634740e-01]] cellpar = Cell([[3.2691610884934055, 3.591584916862052e-17, -3.8308683834344244e-16], [-1.6345805442467025, 2.8311765516988805, -1.3013977364083316e-16], [-2.3286922657866375e-15, -2.1544846688106248e-15, 21.67718253635302]]) forces = [[-2.14909448e-31 2.48156055e-31 1.18751957e-29] [ 7.16364827e-32 1.24078028e-31 1.33002192e-29] [-2.14909448e-31 2.48156055e-31 1.14001879e-29] [ 5.72933248e-25 5.30072079e-25 -5.33328027e-09] [-5.72932997e-25 -5.30071955e-25 5.33328027e-09] [ 5.72933069e-25 5.30072079e-25 -5.33328027e-09] [-5.72932747e-25 -5.30071955e-25 5.33328027e-09] [ 5.72933087e-25 5.30072048e-25 -5.33328027e-09] [-5.72932675e-25 -5.30071955e-25 5.33328027e-09]] stress = [-1.50537144e-12 -1.50537144e-12 -2.50174880e-10 -2.85749236e-26 -2.94777115e-26 1.11935470e-27] energy per atom = -4.5165940789161505 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0