element(s): ['Mo', 'S'] AFLOW prototype label: A3B4_hR14_148_f_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.312171', '1.1887898', '0.22155979', '0.21357065', '0.40435064', '0.55047443', '0.39106956', '0.13147612', '0.73364809'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S', 'S'] representative atom coordinates = [[0.16100919 0.9851146 0.38946524] [0. 0. 0.22155979] [0.31491683 0.28725514 0.41873126]] spacegroup = 148 cell = [[9.3122, 0, 0], [-4.6561, 8.0646017651215, 0], [0, 0, 11.0702]] ========================================= Step Time Energy fmax BFGS: 0 01:46:13 -190.923112 2.4614 BFGS: 1 01:46:13 -193.235289 1.8915 BFGS: 2 01:46:13 -199.220146 1.8892 BFGS: 3 01:46:13 -201.377521 1.6181 BFGS: 4 01:46:13 -202.875175 1.3075 BFGS: 5 01:46:13 -203.938974 0.9485 BFGS: 6 01:46:13 -204.661761 0.9737 BFGS: 7 01:46:13 -205.160604 1.0770 BFGS: 8 01:46:13 -205.534757 1.1404 BFGS: 9 01:46:13 -205.863732 1.1157 BFGS: 10 01:46:13 -206.132714 1.0430 BFGS: 11 01:46:13 -206.339504 0.9415 BFGS: 12 01:46:13 -206.488806 0.8315 BFGS: 13 01:46:13 -206.601549 0.7263 BFGS: 14 01:46:13 -206.597801 0.6091 BFGS: 15 01:46:13 -206.676566 0.5162 BFGS: 16 01:46:13 -206.748322 0.4508 BFGS: 17 01:46:13 -206.816970 0.4394 BFGS: 18 01:46:13 -206.881321 0.4381 BFGS: 19 01:46:13 -206.942456 0.4313 BFGS: 20 01:46:13 -207.002025 0.4194 BFGS: 21 01:46:13 -207.060922 0.4033 BFGS: 22 01:46:13 -207.119306 0.3835 BFGS: 23 01:46:13 -207.176887 0.3606 BFGS: 24 01:46:13 -207.233129 0.3350 BFGS: 25 01:46:13 -207.287351 0.3096 BFGS: 26 01:46:13 -207.338794 0.2875 BFGS: 27 01:46:13 -207.386657 0.2614 BFGS: 28 01:46:13 -207.430122 0.2315 BFGS: 29 01:46:13 -207.468371 0.1982 BFGS: 30 01:46:13 -207.500592 0.1615 BFGS: 31 01:46:13 -207.525965 0.1213 BFGS: 32 01:46:13 -207.543627 0.0901 BFGS: 33 01:46:13 -207.552520 0.0647 BFGS: 34 01:46:13 -207.553551 0.0467 BFGS: 35 01:46:13 -207.554020 0.0297 BFGS: 36 01:46:13 -207.554365 0.0164 BFGS: 37 01:46:13 -207.554446 0.0176 BFGS: 38 01:46:13 -207.554488 0.0181 BFGS: 39 01:46:13 -207.554533 0.0191 BFGS: 40 01:46:13 -207.554590 0.0210 BFGS: 41 01:46:13 -207.554646 0.0230 BFGS: 42 01:46:13 -207.554699 0.0242 BFGS: 43 01:46:13 -207.554754 0.0243 BFGS: 44 01:46:13 -207.554822 0.0232 BFGS: 45 01:46:13 -207.554926 0.0210 BFGS: 46 01:46:13 -207.555111 0.0182 BFGS: 47 01:46:13 -207.555444 0.0238 BFGS: 48 01:46:13 -207.555949 0.0267 BFGS: 49 01:46:13 -207.556525 0.0223 BFGS: 50 01:46:13 -207.556986 0.0111 BFGS: 51 01:46:13 -207.557170 0.0098 BFGS: 52 01:46:13 -207.557231 0.0072 BFGS: 53 01:46:13 -207.557257 0.0029 BFGS: 54 01:46:13 -207.557261 0.0005 BFGS: 55 01:46:13 -207.557261 0.0001 BFGS: 56 01:46:13 -207.557261 0.0000 BFGS: 57 01:46:13 -207.557261 0.0000 BFGS: 58 01:46:13 -207.557261 0.0000 BFGS: 59 01:46:13 -207.557261 0.0000 BFGS: 60 01:46:13 -207.557261 0.0000 BFGS: 61 01:46:13 -207.557261 0.0000 BFGS: 62 01:46:13 -207.557261 0.0000 BFGS: 63 01:46:13 -207.557261 0.0000 BFGS: 64 01:46:13 -207.557261 0.0000 BFGS: 65 01:46:13 -207.557261 0.0000 Minimization converged after 65 steps. Maximum force component: 5.447471090587552e-09 eV/Angstrom Maximum stress component: 1.6781031298086505e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[1.70678048e-01 9.71625043e-01 3.85642565e-01] [2.83749572e-02 1.99053006e-01 3.85642565e-01] [8.00946994e-01 8.29321952e-01 3.85642565e-01] [8.37344715e-01 3.04958376e-01 7.18975898e-01] [6.95041624e-01 5.32386339e-01 7.18975898e-01] [4.67613661e-01 1.62655285e-01 7.18975898e-01] [5.04011382e-01 6.38291709e-01 5.23092315e-02] [3.61708291e-01 8.65719672e-01 5.23092315e-02] [1.34280328e-01 4.95988618e-01 5.23092315e-02] [8.29321952e-01 2.83749572e-02 6.14357435e-01] [9.71625043e-01 8.00946994e-01 6.14357435e-01] [1.99053006e-01 1.70678048e-01 6.14357435e-01] [4.95988618e-01 3.61708291e-01 9.47690769e-01] [6.38291709e-01 1.34280328e-01 9.47690769e-01] [8.65719672e-01 5.04011382e-01 9.47690769e-01] [1.62655285e-01 6.95041624e-01 2.81024102e-01] [3.04958376e-01 4.67613661e-01 2.81024102e-01] [5.32386339e-01 8.37344715e-01 2.81024102e-01] [1.35689396e-16 1.00000000e+00 2.22706379e-01] [6.66666667e-01 3.33333333e-01 5.56039712e-01] [3.33333333e-01 6.66666667e-01 8.89373045e-01] [1.35689396e-16 1.00000000e+00 7.77293621e-01] [6.66666667e-01 3.33333333e-01 1.10626955e-01] [3.33333333e-01 6.66666667e-01 4.43960288e-01] [3.53569826e-01 2.78288867e-01 4.18514217e-01] [7.21711133e-01 7.52809583e-02 4.18514217e-01] [9.24719042e-01 6.46430174e-01 4.18514217e-01] [2.02364923e-02 6.11622201e-01 7.51847551e-01] [3.88377799e-01 4.08614292e-01 7.51847551e-01] [5.91385708e-01 9.79763508e-01 7.51847551e-01] [6.86903159e-01 9.44955534e-01 8.51808840e-02] [5.50444660e-02 7.41947625e-01 8.51808840e-02] [2.58052375e-01 3.13096841e-01 8.51808840e-02] [6.46430174e-01 7.21711133e-01 5.81485783e-01] [2.78288867e-01 9.24719042e-01 5.81485783e-01] [7.52809583e-02 3.53569826e-01 5.81485783e-01] [3.13096841e-01 5.50444660e-02 9.14819116e-01] [9.44955534e-01 2.58052375e-01 9.14819116e-01] [7.41947625e-01 6.86903159e-01 9.14819116e-01] [9.79763508e-01 3.88377799e-01 2.48152449e-01] [6.11622201e-01 5.91385708e-01 2.48152449e-01] [4.08614292e-01 2.02364923e-02 2.48152449e-01]] cellpar = Cell([[9.006767583856266, -2.7139508868841976e-13, 5.850886090707583e-37], [-4.503383791927899, 7.800089533601858, 1.9401865507740793e-36], [1.9647713268433367e-35, 2.2723408606656764e-35, 10.804469654765303]]) forces = [[ 4.39448757e-09 -2.25421265e-09 2.75643637e-09] [-2.45038362e-10 4.93284420e-09 2.75643637e-09] [-4.14944921e-09 -2.67863155e-09 2.75643637e-09] [ 4.39448757e-09 -2.25421265e-09 2.75643637e-09] [-2.45038362e-10 4.93284420e-09 2.75643637e-09] [-4.14944921e-09 -2.67863155e-09 2.75643637e-09] [ 4.39448757e-09 -2.25421265e-09 2.75643637e-09] [-2.45038362e-10 4.93284420e-09 2.75643637e-09] [-4.14944921e-09 -2.67863155e-09 2.75643637e-09] [-4.39448757e-09 2.25421265e-09 -2.75643637e-09] [ 2.45038362e-10 -4.93284420e-09 -2.75643637e-09] [ 4.14944921e-09 2.67863155e-09 -2.75643637e-09] [-4.39448757e-09 2.25421265e-09 -2.75643637e-09] [ 2.45038362e-10 -4.93284420e-09 -2.75643637e-09] [ 4.14944921e-09 2.67863155e-09 -2.75643637e-09] [-4.39448757e-09 2.25421265e-09 -2.75643637e-09] [ 2.45038362e-10 -4.93284420e-09 -2.75643637e-09] [ 4.14944921e-09 2.67863155e-09 -2.75643637e-09] [-4.68738367e-31 4.70035018e-31 -5.44747109e-09] [-9.86817615e-31 3.41843649e-31 -5.44747109e-09] [-4.93408808e-31 5.12765474e-31 -5.44747109e-09] [ 7.89454092e-31 -3.41843649e-31 5.44747109e-09] [ 4.93408808e-31 -5.12765474e-31 5.44747109e-09] [ 7.89454092e-31 -3.41843649e-31 5.44747109e-09] [-1.43194231e-09 -1.81696589e-10 1.54039583e-09] [ 8.73325015e-10 -1.14925012e-09 1.54039583e-09] [ 5.58617291e-10 1.33094671e-09 1.54039583e-09] [-1.43194231e-09 -1.81696589e-10 1.54039583e-09] [ 8.73325015e-10 -1.14925012e-09 1.54039583e-09] [ 5.58617291e-10 1.33094671e-09 1.54039583e-09] [-1.43194231e-09 -1.81696589e-10 1.54039583e-09] [ 8.73325015e-10 -1.14925012e-09 1.54039583e-09] [ 5.58617291e-10 1.33094671e-09 1.54039583e-09] [ 1.43194231e-09 1.81696589e-10 -1.54039583e-09] [-8.73325015e-10 1.14925012e-09 -1.54039583e-09] [-5.58617291e-10 -1.33094671e-09 -1.54039583e-09] [ 1.43194231e-09 1.81696589e-10 -1.54039583e-09] [-8.73325015e-10 1.14925012e-09 -1.54039583e-09] [-5.58617291e-10 -1.33094671e-09 -1.54039583e-09] [ 1.43194231e-09 1.81696589e-10 -1.54039583e-09] [-8.73325015e-10 1.14925012e-09 -1.54039583e-09] [-5.58617291e-10 -1.33094671e-09 -1.54039583e-09]] stress = [-1.01125483e-11 -1.01125483e-11 -1.67810313e-11 -2.08010318e-33 -3.44634407e-47 2.41331989e-27] energy per atom = -4.941839556333303 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0