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 15:20:38 -39.006274 1.089742 BFGS: 1 15:20:38 -39.126201 1.152652 BFGS: 2 15:20:38 -39.381229 1.531507 BFGS: 3 15:20:38 -39.533052 1.750551 BFGS: 4 15:20:38 -39.644560 1.864151 BFGS: 5 15:20:38 -39.739751 1.909847 BFGS: 6 15:20:38 -39.827222 1.910215 BFGS: 7 15:20:38 -39.909970 1.878504 BFGS: 8 15:20:38 -39.988903 1.822772 BFGS: 9 15:20:38 -40.064104 1.748172 BFGS: 10 15:20:38 -40.135319 1.658132 BFGS: 11 15:20:38 -40.202173 1.554988 BFGS: 12 15:20:38 -40.264266 1.440340 BFGS: 13 15:20:38 -40.321220 1.315313 BFGS: 14 15:20:38 -40.372699 1.180762 BFGS: 15 15:20:38 -40.418417 1.037492 BFGS: 16 15:20:38 -40.458138 0.886480 BFGS: 17 15:20:38 -40.491701 0.729107 BFGS: 18 15:20:38 -40.519069 0.567372 BFGS: 19 15:20:38 -40.540451 0.404086 BFGS: 20 15:20:38 -40.556566 0.395224 BFGS: 21 15:20:38 -40.569165 0.426456 BFGS: 22 15:20:38 -40.581642 0.429407 BFGS: 23 15:20:38 -40.597861 0.389951 BFGS: 24 15:20:38 -40.619653 0.292349 BFGS: 25 15:20:38 -40.638856 0.232369 BFGS: 26 15:20:38 -40.648020 0.088765 BFGS: 27 15:20:38 -40.649143 0.024280 BFGS: 28 15:20:38 -40.649290 0.003336 BFGS: 29 15:20:38 -40.649297 0.003390 BFGS: 30 15:20:38 -40.649313 0.002602 BFGS: 31 15:20:38 -40.649327 0.002713 BFGS: 32 15:20:38 -40.649340 0.001626 BFGS: 33 15:20:38 -40.649344 0.000256 BFGS: 34 15:20:38 -40.649346 0.000298 BFGS: 35 15:20:38 -40.649346 0.000333 BFGS: 36 15:20:38 -40.649347 0.000154 BFGS: 37 15:20:38 -40.649347 0.000017 BFGS: 38 15:20:38 -40.649347 0.000046 BFGS: 39 15:20:38 -40.649347 0.000038 BFGS: 40 15:20:38 -40.649347 0.000012 BFGS: 41 15:20:38 -40.649347 0.000005 BFGS: 42 15:20:38 -40.649347 0.000008 BFGS: 43 15:20:38 -40.649347 0.000005 BFGS: 44 15:20:38 -40.649347 0.000001 BFGS: 45 15:20:38 -40.649347 0.000001 BFGS: 46 15:20:38 -40.649347 0.000001 BFGS: 47 15:20:38 -40.649347 0.000001 BFGS: 48 15:20:38 -40.649347 0.000001 BFGS: 49 15:20:38 -40.649347 0.000000 BFGS: 50 15:20:38 -40.649347 0.000000 BFGS: 51 15:20:38 -40.649347 0.000000 BFGS: 52 15:20:38 -40.649347 0.000000 BFGS: 53 15:20:38 -40.649347 0.000000 BFGS: 54 15:20:38 -40.649347 0.000000 BFGS: 55 15:20:38 -40.649347 0.000000 BFGS: 56 15:20:38 -40.649347 0.000000 BFGS: 57 15:20:38 -40.649347 0.000000 BFGS: 58 15:20:38 -40.649347 0.000000 BFGS: 59 15:20:38 -40.649347 0.000000 BFGS: 60 15:20:38 -40.649347 0.000000 BFGS: 61 15:20:38 -40.649347 0.000000 BFGS: 62 15:20:38 -40.649347 0.000000 Minimization converged after 62 steps. Maximum force component: 3.8021055113145805e-09 eV/Angstrom Maximum stress component: 1.7841714054248378e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 2.78633597e-31 2.61031724e-01] [1.71645374e-31 0.00000000e+00 7.38968276e-01] [6.66666667e-01 3.33333333e-01 5.94365058e-01] [6.66666667e-01 3.33333333e-01 7.23016089e-02] [3.33333333e-01 6.66666667e-01 9.27698391e-01] [3.33333333e-01 6.66666667e-01 4.05634942e-01]] cellpar = Cell([[3.269161088485532, -5.6998031021202386e-18, -4.0302985297382303e-16], [-1.6345805442427659, 2.831176551692058, -1.1019705750986132e-16], [-2.4566424099964994e-15, -2.0806256253640613e-15, 21.677122011685253]]) forces = [[-5.01455379e-31 2.48156055e-31 2.85003902e-30] [-9.68974578e-46 -8.20662107e-46 8.55011705e-30] [-4.29818896e-31 2.48156055e-31 2.85003902e-30] [ 4.30887837e-25 3.64935876e-25 -3.80210551e-09] [-4.30888105e-25 -3.64935689e-25 3.80210551e-09] [ 4.30887908e-25 3.64935752e-25 -3.80210551e-09] [-4.30888088e-25 -3.64935689e-25 3.80210551e-09] [ 4.30887864e-25 3.64935845e-25 -3.80210551e-09] [-4.30888088e-25 -3.64935689e-25 3.80210551e-09]] stress = [ 1.87054429e-11 1.87054429e-11 -1.78417141e-10 -1.78482981e-26 -1.98758221e-26 -2.92688632e-26] energy per atom = -4.516594078916164 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0