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_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== 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 13:29:36 -44.433442 1.4573 BFGS: 1 13:29:36 -44.519509 1.2448 BFGS: 2 13:29:36 -44.657614 0.7715 BFGS: 3 13:29:36 -44.723997 0.6728 BFGS: 4 13:29:36 -44.756959 0.6334 BFGS: 5 13:29:36 -44.804906 0.5115 BFGS: 6 13:29:36 -44.854353 0.5164 BFGS: 7 13:29:36 -44.901701 0.4559 BFGS: 8 13:29:36 -44.941902 0.3357 BFGS: 9 13:29:36 -44.968951 0.4204 BFGS: 10 13:29:36 -44.980602 0.5373 BFGS: 11 13:29:36 -45.000061 0.6783 BFGS: 12 13:29:36 -45.021214 0.7597 BFGS: 13 13:29:36 -45.043990 0.8038 BFGS: 14 13:29:36 -45.067878 0.8233 BFGS: 15 13:29:36 -45.092500 0.8245 BFGS: 16 13:29:36 -45.117539 0.8104 BFGS: 17 13:29:37 -45.142675 0.7824 BFGS: 18 13:29:37 -45.167557 0.7415 BFGS: 19 13:29:37 -45.191788 0.6878 BFGS: 20 13:29:37 -45.214908 0.6211 BFGS: 21 13:29:37 -45.236377 0.5407 BFGS: 22 13:29:37 -45.255542 0.4453 BFGS: 23 13:29:37 -45.271581 0.3327 BFGS: 24 13:29:37 -45.283370 0.1982 BFGS: 25 13:29:37 -45.288989 0.0462 BFGS: 26 13:29:37 -45.289367 0.0259 BFGS: 27 13:29:37 -45.289607 0.0028 BFGS: 28 13:29:37 -45.289609 0.0007 BFGS: 29 13:29:37 -45.289610 0.0001 BFGS: 30 13:29:37 -45.289610 0.0000 BFGS: 31 13:29:37 -45.289610 0.0000 BFGS: 32 13:29:37 -45.289610 0.0000 Minimization converged after 32 steps. Maximum force component: 4.2015692355721646e-09 eV/Angstrom Maximum stress component: 5.095137571803557e-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 0.00000000e+00 2.43696822e-01] [6.70146122e-31 1.10175524e-30 7.56303178e-01] [6.66666667e-01 3.33333333e-01 5.77030155e-01] [6.66666667e-01 3.33333333e-01 8.96365115e-02] [3.33333333e-01 6.66666667e-01 9.10363488e-01] [3.33333333e-01 6.66666667e-01 4.22969845e-01]] cellpar = Cell([[3.3070797621652, -9.89276380281175e-18, -4.2340720437026183e-16], [-1.6535398810825999, 2.864015086376462, -1.3522744083774717e-15], [-2.251826188795355e-15, -9.482721654972459e-15, 16.58173343391163]]) forces = [[-9.05842338e-32 -3.13792991e-32 1.45340903e-30] [-3.94750588e-46 -1.66234409e-45 2.90681805e-30] [-1.44934774e-31 -8.30738487e-46 1.45340903e-30] [-5.70579709e-25 -2.40278333e-24 4.20156924e-09] [ 5.70580035e-25 2.40278314e-24 -4.20156924e-09] [-5.70579600e-25 -2.40278333e-24 4.20156924e-09] [ 5.70579962e-25 2.40278314e-24 -4.20156924e-09] [-5.70579636e-25 -2.40278333e-24 4.20156924e-09] [ 5.70579854e-25 2.40278345e-24 -4.20156924e-09]] stress = [ 5.09513757e-10 5.09513757e-10 1.46895395e-10 5.43756541e-25 -2.10190982e-25 -1.56901784e-25] energy per atom = -5.03217884767119 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0