element(s): ['Mo', 'S'] AFLOW prototype label: AB2_hR3_160_a_2a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.1983866', '6.4096354', '0.00022117896', '0.74354539', '0.59023343'] Parameter values for parameter set 1: ['3.2011012', '6.644083', '0.99989077', '0.74034895', '0.59276028'] Parameter values for parameter set 2: ['3.1994073', '6.1587315', '0.99989189', '0.74617118', '0.58693693'] model name: SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S', 'S'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 2.2117896e-04] [0.0000000e+00 0.0000000e+00 7.4354539e-01] [0.0000000e+00 0.0000000e+00 5.9023343e-01]] spacegroup = 160 cell = [[3.1984, 0, 0], [-1.5992, 2.7698956514641, 0], [0, 0, 20.5005]] ========================================= Step Time Energy fmax BFGS: 0 14:21:27 -41.305384 1.045250 BFGS: 1 14:21:27 -41.325069 1.023458 BFGS: 2 14:21:27 -41.387050 0.949096 BFGS: 3 14:21:27 -41.442881 0.870922 BFGS: 4 14:21:27 -41.492182 0.786558 BFGS: 5 14:21:27 -41.534513 0.693686 BFGS: 6 14:21:28 -41.569411 0.590280 BFGS: 7 14:21:28 -41.596474 0.475279 BFGS: 8 14:21:28 -41.615560 0.350042 BFGS: 9 14:21:28 -41.627139 0.220598 BFGS: 10 14:21:28 -41.632767 0.163492 BFGS: 11 14:21:28 -41.634643 0.172618 BFGS: 12 14:21:28 -41.637240 0.170276 BFGS: 13 14:21:28 -41.640701 0.143975 BFGS: 14 14:21:28 -41.644222 0.090887 BFGS: 15 14:21:28 -41.645974 0.068364 BFGS: 16 14:21:28 -41.646655 0.025739 BFGS: 17 14:21:28 -41.646771 0.002751 BFGS: 18 14:21:28 -41.646775 0.000424 BFGS: 19 14:21:28 -41.646775 0.000024 BFGS: 20 14:21:28 -41.646775 0.000001 BFGS: 21 14:21:28 -41.646775 0.000000 BFGS: 22 14:21:28 -41.646775 0.000000 Minimization converged after 22 steps. Maximum force component: 4.2270779440409185e-09 eV/Angstrom Maximum stress component: 3.0410921317924206e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[1.44207204e-33 0.00000000e+00 2.22221880e-04] [6.66666667e-01 3.33333333e-01 3.33555555e-01] [3.33333333e-01 6.66666667e-01 6.66888889e-01] [0.00000000e+00 1.00000000e+00 7.39565303e-01] [6.66666667e-01 3.33333333e-01 7.28986366e-02] [3.33333333e-01 6.66666667e-01 4.06231970e-01] [0.00000000e+00 0.00000000e+00 5.94212474e-01] [6.66666667e-01 3.33333333e-01 9.27545807e-01] [3.33333333e-01 6.66666667e-01 2.60879140e-01]] cellpar = Cell([[3.2030460609968605, -5.18544307180988e-18, 4.501131100696178e-16], [-1.6015230304984307, 2.773919258314963, -9.450786173482925e-17], [2.8741855382311745e-15, 1.0646905897645669e-15, 21.903084948034657]]) forces = [[-5.54689555e-25 -2.05474471e-25 -4.22707794e-09] [-5.54689555e-25 -2.05474471e-25 -4.22707794e-09] [-5.54689555e-25 -2.05474471e-25 -4.22707794e-09] [ 2.69213527e-25 9.97253325e-26 2.05157484e-09] [ 2.69213527e-25 9.97253325e-26 2.05157484e-09] [ 2.69213597e-25 9.97252718e-26 2.05157484e-09] [ 2.85475394e-25 1.05749623e-25 2.17550308e-09] [ 2.85475394e-25 1.05749623e-25 2.17550308e-09] [ 2.85475394e-25 1.05749623e-25 2.17550308e-09]] stress = [ 2.82187733e-12 2.82187733e-12 3.04109213e-12 -2.80291534e-28 -7.97649104e-28 9.73371517e-27] energy per atom = -4.627419497540342 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S', 'S'] representative atom coordinates = [[0. 0. 0.99989077] [0. 0. 0.74034895] [0. 0. 0.59276028]] spacegroup = 160 cell = [[3.2011, 0, 0], [-1.60055, 2.7722339200544, 0], [0, 0, 21.2684]] ========================================= Step Time Energy fmax BFGS: 0 14:21:30 -41.596962 0.621547 BFGS: 1 14:21:30 -41.605930 0.540282 BFGS: 2 14:21:30 -41.621098 0.273830 BFGS: 3 14:21:30 -41.624113 0.224971 BFGS: 4 14:21:31 -41.635935 0.162175 BFGS: 5 14:21:31 -41.643023 0.094159 BFGS: 6 14:21:31 -41.644792 0.066213 BFGS: 7 14:21:31 -41.645229 0.056740 BFGS: 8 14:21:31 -41.645413 0.051324 BFGS: 9 14:21:31 -41.645815 0.039422 BFGS: 10 14:21:31 -41.646367 0.026708 BFGS: 11 14:21:31 -41.646741 0.011848 BFGS: 12 14:21:31 -41.646774 0.002975 BFGS: 13 14:21:31 -41.646775 0.000794 BFGS: 14 14:21:31 -41.646775 0.000047 BFGS: 15 14:21:31 -41.646775 0.000003 BFGS: 16 14:21:31 -41.646775 0.000000 BFGS: 17 14:21:31 -41.646775 0.000000 Minimization converged after 17 steps. Maximum force component: 2.3412454391279667e-09 eV/Angstrom Maximum stress component: 5.0273611767257996e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[3.13935047e-31 6.28554869e-31 9.99888889e-01] [6.66666667e-01 3.33333333e-01 3.33222222e-01] [3.33333333e-01 6.66666667e-01 6.66555556e-01] [2.32272402e-31 4.66770323e-31 7.39315539e-01] [6.66666667e-01 3.33333333e-01 7.26488722e-02] [3.33333333e-01 6.66666667e-01 4.05982206e-01] [1.86054740e-31 3.72623062e-31 5.93795572e-01] [6.66666667e-01 3.33333333e-01 9.27128906e-01] [3.33333333e-01 6.66666667e-01 2.60462239e-01]] cellpar = Cell([[3.203046061061742, -2.9940290498608607e-18, 9.34538683077901e-27], [-1.601523030530871, 2.7739192583711505, 1.8690773808053204e-26], [6.391339588956874e-26, 1.845003388319436e-25, 21.877928109043335]]) forces = [[ 6.83963060e-36 1.97441263e-35 2.34124544e-09] [-3.07002866e-32 3.04119171e-32 2.34124544e-09] [ 6.83963060e-36 1.97441263e-35 2.34124544e-09] [-6.41446367e-36 -1.85167867e-35 -2.19570832e-09] [-6.41446367e-36 -1.85167867e-35 -2.19570832e-09] [-6.41446367e-36 -1.85167867e-35 -2.19570832e-09] [-4.25167025e-37 -1.22733989e-36 -1.45537152e-10] [-4.25167025e-37 -1.22733989e-36 -1.45537152e-10] [-4.25167025e-37 -1.22733989e-36 -1.45537152e-10]] stress = [ 4.16568726e-11 4.16568726e-11 5.02736118e-11 -1.17800445e-33 -4.08072714e-34 1.37223466e-26] energy per atom = -4.627419497540339 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S', 'S'] representative atom coordinates = [[0. 0. 0.99989189] [0. 0. 0.74617118] [0. 0. 0.58693693]] spacegroup = 160 cell = [[3.1994, 0, 0], [-1.5997, 2.7707616768679, 0], [0, 0, 19.7043]] ========================================= Step Time Energy fmax BFGS: 0 14:21:34 -40.783988 1.309337 BFGS: 1 14:21:34 -40.822124 1.322354 BFGS: 2 14:21:34 -40.915748 1.332065 BFGS: 3 14:21:34 -41.001238 1.324208 BFGS: 4 14:21:34 -41.080052 1.302770 BFGS: 5 14:21:34 -41.153001 1.270232 BFGS: 6 14:21:34 -41.220530 1.228091 BFGS: 7 14:21:34 -41.282860 1.177131 BFGS: 8 14:21:34 -41.340066 1.117570 BFGS: 9 14:21:34 -41.392115 1.049158 BFGS: 10 14:21:34 -41.438897 0.971275 BFGS: 11 14:21:34 -41.480249 0.883043 BFGS: 12 14:21:34 -41.515991 0.783550 BFGS: 13 14:21:34 -41.545981 0.672246 BFGS: 14 14:21:34 -41.570201 0.549616 BFGS: 15 14:21:34 -41.588868 0.418108 BFGS: 16 14:21:34 -41.602539 0.282990 BFGS: 17 14:21:35 -41.612145 0.256014 BFGS: 18 14:21:35 -41.618964 0.271905 BFGS: 19 14:21:35 -41.624421 0.266585 BFGS: 20 14:21:35 -41.630643 0.233463 BFGS: 21 14:21:35 -41.637450 0.169202 BFGS: 22 14:21:35 -41.644100 0.130365 BFGS: 23 14:21:35 -41.646225 0.059599 BFGS: 24 14:21:35 -41.646756 0.006164 BFGS: 25 14:21:35 -41.646775 0.000927 BFGS: 26 14:21:35 -41.646775 0.000048 BFGS: 27 14:21:35 -41.646775 0.000002 BFGS: 28 14:21:35 -41.646775 0.000000 BFGS: 29 14:21:35 -41.646775 0.000000 Minimization converged after 29 steps. Maximum force component: 6.617539978670862e-09 eV/Angstrom Maximum stress component: 6.644324242610829e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[7.50304502e-21 4.26577433e-31 9.99888889e-01] [6.66666667e-01 3.33333333e-01 3.33222222e-01] [3.33333333e-01 6.66666667e-01 6.66555556e-01] [1.76162156e-17 0.00000000e+00 7.38999212e-01] [6.66666667e-01 3.33333333e-01 7.23325451e-02] [3.33333333e-01 6.66666667e-01 4.05665878e-01] [2.86673833e-17 5.33221792e-32 5.94111899e-01] [6.66666667e-01 3.33333333e-01 9.27445233e-01] [3.33333333e-01 6.66666667e-01 2.60778566e-01]] cellpar = Cell([[3.2030460610020866, 5.3044288772072445e-17, -8.95121001408283e-16], [-1.601523030501043, 2.773919258319487, 4.733034936464578e-16], [-5.232361372995804e-15, 4.778521059511751e-16, 21.973458655232413]]) forces = [[-1.57578109e-24 1.43910227e-25 6.61753998e-09] [-1.57578109e-24 1.43910227e-25 6.61753998e-09] [-1.57578109e-24 1.43910227e-25 6.61753998e-09] [ 8.20231735e-25 -7.49087141e-26 -3.44458780e-09] [ 8.20231735e-25 -7.49087141e-26 -3.44458780e-09] [ 8.20231735e-25 -7.49087141e-26 -3.44458780e-09] [ 7.55549352e-25 -6.90015126e-26 -3.17295219e-09] [ 7.55549352e-25 -6.90015126e-26 -3.17295219e-09] [ 7.55549352e-25 -6.90015126e-26 -3.17295219e-09]] stress = [ 5.87561015e-12 5.87561015e-12 6.64432424e-12 -1.89437437e-28 3.25592954e-27 -1.32524727e-26] energy per atom = -4.6274194975403375 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0