element(s): ['S'] AFLOW prototype label: A_hR1_166_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6578933', '1.2150295'] model name: SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S'] representative atom coordinates = [[0 0 0]] spacegroup = 166 cell = [[3.6579, 0, 0], [-1.82895, 3.1678343245031, 0], [0, 0, 4.4444]] ========================================= Step Time Energy fmax BFGS: 0 15:51:43 12.570809 6.7870 BFGS: 1 15:51:43 11.588740 6.3559 BFGS: 2 15:51:43 10.670994 5.9537 BFGS: 3 15:51:43 9.811238 5.5748 BFGS: 4 15:51:43 9.006247 5.2152 BFGS: 5 15:51:43 8.253367 4.8710 BFGS: 6 15:51:43 7.550577 4.5373 BFGS: 7 15:51:43 6.896602 4.2084 BFGS: 8 15:51:43 6.291114 3.8769 BFGS: 9 15:51:43 5.735044 3.5455 BFGS: 10 15:51:43 5.232783 3.1928 BFGS: 11 15:51:43 4.789625 2.8043 BFGS: 12 15:51:43 4.411679 2.3732 BFGS: 13 15:51:43 4.099200 1.9543 BFGS: 14 15:51:43 3.827338 1.7758 BFGS: 15 15:51:43 3.569107 1.6868 BFGS: 16 15:51:43 3.323763 1.6030 BFGS: 17 15:51:43 3.090554 1.5240 BFGS: 18 15:51:43 2.868791 1.4495 BFGS: 19 15:51:43 2.657837 1.3791 BFGS: 20 15:51:43 2.457107 1.3124 BFGS: 21 15:51:43 2.266059 1.2492 BFGS: 22 15:51:43 2.084199 1.1892 BFGS: 23 15:51:43 1.911072 1.1321 BFGS: 24 15:51:43 1.746264 1.0777 BFGS: 25 15:51:43 1.589399 1.0256 BFGS: 26 15:51:43 1.440140 0.9757 BFGS: 27 15:51:43 1.298186 0.9276 BFGS: 28 15:51:43 1.163276 0.8812 BFGS: 29 15:51:43 1.035190 0.8361 BFGS: 30 15:51:43 0.913750 0.7921 BFGS: 31 15:51:43 0.798824 0.7487 BFGS: 32 15:51:44 0.690338 0.7057 BFGS: 33 15:51:44 0.588276 0.6625 BFGS: 34 15:51:44 0.492701 0.6186 BFGS: 35 15:51:44 0.403767 0.5733 BFGS: 36 15:51:44 0.321746 0.5258 BFGS: 37 15:51:44 0.247058 0.4748 BFGS: 38 15:51:44 0.180316 0.4190 BFGS: 39 15:51:44 0.122370 0.3566 BFGS: 40 15:51:44 0.074355 0.2856 BFGS: 41 15:51:44 0.037651 0.2049 BFGS: 42 15:51:44 0.013583 0.1173 BFGS: 43 15:51:44 0.002274 0.0382 BFGS: 44 15:51:44 0.000502 0.0132 BFGS: 45 15:51:44 0.000155 0.0055 BFGS: 46 15:51:44 0.000051 0.0023 BFGS: 47 15:51:44 0.000018 0.0010 BFGS: 48 15:51:44 0.000007 0.0005 BFGS: 49 15:51:44 0.000003 0.0002 BFGS: 50 15:51:44 0.000001 0.0001 BFGS: 51 15:51:44 0.000000 0.0000 BFGS: 52 15:51:44 0.000000 0.0000 BFGS: 53 15:51:44 0.000000 0.0000 BFGS: 54 15:51:44 0.000000 0.0000 BFGS: 55 15:51:44 0.000000 0.0000 BFGS: 56 15:51:44 0.000000 0.0000 BFGS: 57 15:51:44 0.000000 0.0000 BFGS: 58 15:51:44 0.000000 0.0000 BFGS: 59 15:51:44 0.000000 0.0000 BFGS: 60 15:51:44 0.000000 0.0000 BFGS: 61 15:51:44 0.000000 0.0000 BFGS: 62 15:51:44 0.000000 0.0000 BFGS: 63 15:51:44 0.000000 0.0000 Minimization converged after 63 steps. Maximum force component: 1.8733339485410304e-37 eV/Angstrom Maximum stress component: 1.1150483784569954e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S'] basis = [[2.16473054e-33 9.31567505e-33 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[6.3809255934244815, -4.435305093601839e-17, 1.1225924507650823e-16], [-3.1904627967122408, 5.526043663563896, 1.059403566612268e-16], [-2.509910935610128e-16, -3.970562630476108e-16, 7.752922419440547]]) forces = [[-8.33415776e-39 4.33055541e-38 1.87333395e-37] [ 6.66732621e-38 -8.76099155e-54 1.62018071e-37] [-5.24513089e-54 -8.29755367e-54 1.62018071e-37]] stress = [-1.11504838e-10 -1.11504838e-10 -1.09740255e-10 -3.10436383e-27 -1.89127753e-27 -1.33990621e-26] energy per atom = 5.825110620751383e-12 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0