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 13:29:35 -39.006274 1.0897 BFGS: 1 13:29:35 -39.126201 1.1527 BFGS: 2 13:29:35 -39.381229 1.5315 BFGS: 3 13:29:35 -39.533052 1.7506 BFGS: 4 13:29:35 -39.644560 1.8642 BFGS: 5 13:29:35 -39.739751 1.9098 BFGS: 6 13:29:35 -39.827222 1.9102 BFGS: 7 13:29:35 -39.909970 1.8785 BFGS: 8 13:29:35 -39.988903 1.8228 BFGS: 9 13:29:35 -40.064104 1.7482 BFGS: 10 13:29:35 -40.135319 1.6581 BFGS: 11 13:29:35 -40.202173 1.5550 BFGS: 12 13:29:35 -40.264266 1.4403 BFGS: 13 13:29:35 -40.321220 1.3153 BFGS: 14 13:29:35 -40.372699 1.1808 BFGS: 15 13:29:35 -40.418417 1.0375 BFGS: 16 13:29:35 -40.458138 0.8865 BFGS: 17 13:29:35 -40.491701 0.7291 BFGS: 18 13:29:35 -40.519069 0.5674 BFGS: 19 13:29:35 -40.540451 0.4041 BFGS: 20 13:29:35 -40.556566 0.3952 BFGS: 21 13:29:35 -40.569165 0.4265 BFGS: 22 13:29:35 -40.581642 0.4294 BFGS: 23 13:29:35 -40.597861 0.3900 BFGS: 24 13:29:35 -40.619653 0.2923 BFGS: 25 13:29:35 -40.638856 0.2324 BFGS: 26 13:29:35 -40.648020 0.0888 BFGS: 27 13:29:35 -40.649143 0.0243 BFGS: 28 13:29:35 -40.649290 0.0033 BFGS: 29 13:29:35 -40.649297 0.0034 BFGS: 30 13:29:35 -40.649313 0.0026 BFGS: 31 13:29:35 -40.649327 0.0027 BFGS: 32 13:29:35 -40.649340 0.0016 BFGS: 33 13:29:35 -40.649344 0.0003 BFGS: 34 13:29:35 -40.649346 0.0003 BFGS: 35 13:29:35 -40.649346 0.0003 BFGS: 36 13:29:35 -40.649347 0.0002 BFGS: 37 13:29:35 -40.649347 0.0000 BFGS: 38 13:29:35 -40.649347 0.0000 BFGS: 39 13:29:35 -40.649347 0.0000 BFGS: 40 13:29:35 -40.649347 0.0000 BFGS: 41 13:29:35 -40.649347 0.0000 BFGS: 42 13:29:35 -40.649347 0.0000 BFGS: 43 13:29:35 -40.649347 0.0000 BFGS: 44 13:29:35 -40.649347 0.0000 BFGS: 45 13:29:35 -40.649347 0.0000 BFGS: 46 13:29:35 -40.649347 0.0000 BFGS: 47 13:29:35 -40.649347 0.0000 BFGS: 48 13:29:35 -40.649347 0.0000 BFGS: 49 13:29:35 -40.649347 0.0000 BFGS: 50 13:29:35 -40.649347 0.0000 BFGS: 51 13:29:35 -40.649347 0.0000 BFGS: 52 13:29:35 -40.649347 0.0000 BFGS: 53 13:29:35 -40.649347 0.0000 BFGS: 54 13:29:35 -40.649347 0.0000 BFGS: 55 13:29:35 -40.649347 0.0000 BFGS: 56 13:29:35 -40.649347 0.0000 BFGS: 57 13:29:35 -40.649347 0.0000 BFGS: 58 13:29:35 -40.649347 0.0000 BFGS: 59 13:29:35 -40.649347 0.0000 BFGS: 60 13:29:35 -40.649347 0.0000 BFGS: 61 13:29:35 -40.649347 0.0000 BFGS: 62 13:29:35 -40.649347 0.0000 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