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 13:27:17 -41.305384 1.0453 BFGS: 1 13:27:17 -41.325069 1.0235 BFGS: 2 13:27:17 -41.387050 0.9491 BFGS: 3 13:27:17 -41.442881 0.8709 BFGS: 4 13:27:17 -41.492182 0.7866 BFGS: 5 13:27:17 -41.534513 0.6937 BFGS: 6 13:27:17 -41.569411 0.5903 BFGS: 7 13:27:17 -41.596474 0.4753 BFGS: 8 13:27:17 -41.615560 0.3500 BFGS: 9 13:27:17 -41.627139 0.2206 BFGS: 10 13:27:17 -41.632767 0.1635 BFGS: 11 13:27:17 -41.634643 0.1726 BFGS: 12 13:27:17 -41.637240 0.1703 BFGS: 13 13:27:17 -41.640701 0.1440 BFGS: 14 13:27:17 -41.644222 0.0909 BFGS: 15 13:27:17 -41.645974 0.0684 BFGS: 16 13:27:17 -41.646655 0.0257 BFGS: 17 13:27:17 -41.646771 0.0028 BFGS: 18 13:27:17 -41.646775 0.0004 BFGS: 19 13:27:17 -41.646775 0.0000 BFGS: 20 13:27:17 -41.646775 0.0000 BFGS: 21 13:27:18 -41.646775 0.0000 BFGS: 22 13:27:18 -41.646775 0.0000 Minimization converged after 22 steps. Maximum force component: 4.227067225758956e-09 eV/Angstrom Maximum stress component: 3.0403607637700678e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.00000000e+00 1.40595590e-33 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([[3.203046060996861, -1.0274293511700897e-17, 3.941710549235148e-16], [-1.601523030498431, 2.7739192583149617, -3.8565806588722107e-17], [2.496624169911785e-15, 1.2826757473993987e-15, 21.90308494803468]]) forces = [[-4.81822457e-25 -2.47543057e-25 -4.22706723e-09] [-4.81822457e-25 -2.47543057e-25 -4.22706723e-09] [-4.81822457e-25 -2.47543057e-25 -4.22706723e-09] [ 2.33849921e-25 1.20143683e-25 2.05158419e-09] [ 2.33849921e-25 1.20143683e-25 2.05158419e-09] [ 2.33849921e-25 1.20143683e-25 2.05158419e-09] [ 2.47972396e-25 1.27399497e-25 2.17548304e-09] [ 2.47972396e-25 1.27399497e-25 2.17548304e-09] [ 2.47972396e-25 1.27399497e-25 2.17548304e-09]] stress = [ 2.82143221e-12 2.82143221e-12 3.04036076e-12 -3.38973193e-28 -6.95751872e-28 1.78920285e-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 13:27:19 -41.596962 0.6215 BFGS: 1 13:27:19 -41.605930 0.5403 BFGS: 2 13:27:19 -41.621098 0.2738 BFGS: 3 13:27:19 -41.624113 0.2250 BFGS: 4 13:27:19 -41.635935 0.1622 BFGS: 5 13:27:19 -41.643023 0.0942 BFGS: 6 13:27:19 -41.644792 0.0662 BFGS: 7 13:27:19 -41.645229 0.0567 BFGS: 8 13:27:19 -41.645413 0.0513 BFGS: 9 13:27:19 -41.645815 0.0394 BFGS: 10 13:27:19 -41.646367 0.0267 BFGS: 11 13:27:20 -41.646741 0.0118 BFGS: 12 13:27:20 -41.646774 0.0030 BFGS: 13 13:27:20 -41.646775 0.0008 BFGS: 14 13:27:20 -41.646775 0.0000 BFGS: 15 13:27:20 -41.646775 0.0000 BFGS: 16 13:27:20 -41.646775 0.0000 BFGS: 17 13:27:20 -41.646775 0.0000 Minimization converged after 17 steps. Maximum force component: 2.341238799184742e-09 eV/Angstrom Maximum stress component: 5.027388591727452e-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] [2.31930015e-31 4.67455099e-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([[3.2030460610617433, -3.2619947084907535e-18, 9.34538683073039e-27], [-1.6015230305308716, 2.7739192583711514, 1.8690773807957902e-26], [6.391339588923652e-26, 1.8450033883113112e-25, 21.877928109043374]]) forces = [[ 6.83961121e-36 1.97440704e-35 2.34123880e-09] [ 6.83961121e-36 1.97440704e-35 2.34123880e-09] [ 6.83961121e-36 1.97440704e-35 2.34123880e-09] [-1.05287990e-31 6.07658292e-32 -2.19571044e-09] [-1.05287990e-31 6.07658292e-32 -2.19571044e-09] [-3.51002730e-32 3.03736562e-32 -2.19571044e-09] [-3.50942837e-32 3.03909458e-32 -1.45528381e-10] [-3.50942837e-32 3.03909458e-32 -1.45528381e-10] [-5.26412130e-32 3.03909458e-32 -1.45528381e-10]] stress = [ 4.16574471e-11 4.16574471e-11 5.02738859e-11 -1.17801088e-33 -4.08074941e-34 2.37342225e-27] energy per atom = -4.627419497540337 =============================================== ==== 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 13:27:21 -40.783988 1.3093 BFGS: 1 13:27:21 -40.822124 1.3224 BFGS: 2 13:27:21 -40.915748 1.3321 BFGS: 3 13:27:21 -41.001238 1.3242 BFGS: 4 13:27:21 -41.080052 1.3028 BFGS: 5 13:27:21 -41.153001 1.2702 BFGS: 6 13:27:21 -41.220530 1.2281 BFGS: 7 13:27:21 -41.282860 1.1771 BFGS: 8 13:27:21 -41.340066 1.1176 BFGS: 9 13:27:21 -41.392115 1.0492 BFGS: 10 13:27:21 -41.438897 0.9713 BFGS: 11 13:27:21 -41.480249 0.8830 BFGS: 12 13:27:21 -41.515991 0.7835 BFGS: 13 13:27:21 -41.545981 0.6722 BFGS: 14 13:27:21 -41.570201 0.5496 BFGS: 15 13:27:21 -41.588868 0.4181 BFGS: 16 13:27:21 -41.602539 0.2830 BFGS: 17 13:27:21 -41.612145 0.2560 BFGS: 18 13:27:21 -41.618964 0.2719 BFGS: 19 13:27:21 -41.624421 0.2666 BFGS: 20 13:27:21 -41.630643 0.2335 BFGS: 21 13:27:21 -41.637450 0.1692 BFGS: 22 13:27:21 -41.644100 0.1304 BFGS: 23 13:27:21 -41.646225 0.0596 BFGS: 24 13:27:21 -41.646756 0.0062 BFGS: 25 13:27:21 -41.646775 0.0009 BFGS: 26 13:27:21 -41.646775 0.0000 BFGS: 27 13:27:21 -41.646775 0.0000 BFGS: 28 13:27:21 -41.646775 0.0000 BFGS: 29 13:27:21 -41.646775 0.0000 Minimization converged after 29 steps. Maximum force component: 6.617486652977284e-09 eV/Angstrom Maximum stress component: 6.643923904008845e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[7.50304502e-21 0.00000000e+00 9.99888889e-01] [6.66666667e-01 3.33333333e-01 3.33222222e-01] [3.33333333e-01 6.66666667e-01 6.66555556e-01] [1.76162156e-17 7.10962389e-32 7.38999212e-01] [6.66666667e-01 3.33333333e-01 7.23325451e-02] [3.33333333e-01 6.66666667e-01 4.05665878e-01] [2.86673833e-17 0.00000000e+00 5.94111899e-01] [6.66666667e-01 3.33333333e-01 9.27445233e-01] [3.33333333e-01 6.66666667e-01 2.60778566e-01]] cellpar = Cell([[3.203046061002087, 3.7438283035275064e-17, -5.828462937053255e-16], [-1.6015230305010433, 2.7739192583194865, 1.6102878594357664e-16], [-3.2326089809089942e-15, -6.767054759322504e-16, 21.973458655232236]]) forces = [[-9.73526613e-25 -2.03795384e-25 6.61748665e-09] [-9.73526613e-25 -2.03795384e-25 6.61748665e-09] [-9.73526613e-25 -2.03795384e-25 6.61748665e-09] [ 5.06742725e-25 1.06080129e-25 -3.44455218e-09] [ 5.06742725e-25 1.06080129e-25 -3.44455218e-09] [ 5.06742725e-25 1.06080129e-25 -3.44455218e-09] [ 4.66783905e-25 9.77152592e-26 -3.17293458e-09] [ 4.66783905e-25 9.77152592e-26 -3.17293458e-09] [ 4.66783905e-25 9.77152592e-26 -3.17293458e-09]] stress = [ 5.87549187e-12 5.87549187e-12 6.64392390e-12 4.93256527e-28 2.07333855e-27 -3.18976878e-26] energy per atom = -4.627419497540338 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0