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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 13:29:30 -149.684840 25.2437 BFGS: 1 13:29:30 -156.431621 16.5037 BFGS: 2 13:29:30 -160.192052 13.5723 BFGS: 3 13:29:30 -162.878404 12.1579 BFGS: 4 13:29:30 -165.277554 11.2115 BFGS: 5 13:29:31 -167.564267 10.4906 BFGS: 6 13:29:31 -169.810057 9.9066 BFGS: 7 13:29:31 -172.058010 9.8174 BFGS: 8 13:29:31 -174.336419 9.8974 BFGS: 9 13:29:31 -176.665611 9.8714 BFGS: 10 13:29:31 -179.063097 9.8231 BFGS: 11 13:29:31 -181.241446 9.7753 BFGS: 12 13:29:31 -183.048998 9.7347 BFGS: 13 13:29:31 -184.985584 9.6094 BFGS: 14 13:29:31 -186.972575 9.4444 BFGS: 15 13:29:31 -189.072975 10.2339 BFGS: 16 13:29:31 -191.195002 11.4073 BFGS: 17 13:29:31 -193.374075 12.5781 BFGS: 18 13:29:31 -195.641756 13.7816 BFGS: 19 13:29:31 -197.995636 15.0872 BFGS: 20 13:29:31 -200.359052 16.2897 BFGS: 21 13:29:31 -202.828104 17.5200 BFGS: 22 13:29:31 -205.396647 18.7668 BFGS: 23 13:29:32 -208.090529 20.0378 BFGS: 24 13:29:32 -211.073433 21.4492 BFGS: 25 13:29:32 -213.473805 22.7545 BFGS: 26 13:29:32 -215.801644 23.5499 BFGS: 27 13:29:32 -218.179144 24.2710 BFGS: 28 13:29:32 -220.574896 24.9014 BFGS: 29 13:29:32 -222.965844 25.4246 BFGS: 30 13:29:32 -225.322677 25.8235 BFGS: 31 13:29:32 -227.608546 26.1392 BFGS: 32 13:29:32 -229.828835 26.2698 BFGS: 33 13:29:32 -231.984858 26.2787 BFGS: 34 13:29:32 -234.050530 26.2455 BFGS: 35 13:29:32 -236.017988 26.0158 BFGS: 36 13:29:33 -237.887599 25.6764 BFGS: 37 13:29:33 -239.646398 25.2355 BFGS: 38 13:29:33 -241.298522 24.7565 BFGS: 39 13:29:33 -242.843388 24.1439 BFGS: 40 13:29:33 -244.290683 23.4848 BFGS: 41 13:29:33 -245.637206 22.7343 BFGS: 42 13:29:33 -246.895111 21.9220 BFGS: 43 13:29:33 -248.064619 21.0585 BFGS: 44 13:29:33 -249.153473 20.1459 BFGS: 45 13:29:33 -250.165487 19.1894 BFGS: 46 13:29:33 -251.108375 18.3224 BFGS: 47 13:29:33 -251.988158 17.3931 BFGS: 48 13:29:33 -252.805379 16.3243 BFGS: 49 13:29:34 -253.557900 15.2356 BFGS: 50 13:29:34 -254.257406 14.0902 BFGS: 51 13:29:34 -254.896543 12.9159 BFGS: 52 13:29:34 -255.476677 11.7425 BFGS: 53 13:29:34 -256.010831 10.4876 BFGS: 54 13:29:34 -256.487244 9.2155 BFGS: 55 13:29:34 -256.911663 7.8891 BFGS: 56 13:29:34 -257.281804 6.5180 BFGS: 57 13:29:34 -257.597811 5.0868 BFGS: 58 13:29:34 -257.857821 3.5892 BFGS: 59 13:29:34 -258.059536 2.0136 BFGS: 60 13:29:34 -258.199564 1.6314 BFGS: 61 13:29:35 -258.275322 1.4458 BFGS: 62 13:29:35 -258.295045 2.0665 BFGS: 63 13:29:35 -258.309845 2.0252 BFGS: 64 13:29:35 -258.339267 1.0503 BFGS: 65 13:29:35 -258.345382 0.2346 BFGS: 66 13:29:35 -258.345867 0.0162 BFGS: 67 13:29:36 -258.345878 0.0030 BFGS: 68 13:29:36 -258.345878 0.0004 BFGS: 69 13:29:36 -258.345878 0.0000 BFGS: 70 13:29:36 -258.345878 0.0000 BFGS: 71 13:29:36 -258.345878 0.0000 Minimization converged after 71 steps. Maximum force component: 1.650678200707358e-09 eV/Angstrom Maximum stress component: 1.5892118781856635e-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 1.11155469e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.25692230e-30 2.38476539e-30 2.01333156e-01] [5.02768921e-30 9.53906158e-30 7.98666844e-01] [6.66666667e-01 3.33333333e-01 5.34666489e-01] [6.66666667e-01 3.33333333e-01 1.32000178e-01] [3.33333333e-01 6.66666667e-01 8.67999822e-01] [3.33333333e-01 6.66666667e-01 4.65333511e-01]] cellpar = Cell([[3.0557240199743503, 1.7437955537262542e-16, 3.7768394498624294e-16], [-1.5278620099871747, 2.6463346282520903, 3.864758388938606e-15], [2.667440658091657e-15, 3.0244981408473614e-14, 13.355038704523304]]) forces = [[-8.03513739e-31 4.63908873e-31 -1.87293652e-29] [-2.67837913e-30 1.85563549e-30 9.36468260e-30] [-1.60702748e-30 9.27817747e-31 -1.87293652e-29] [ 3.29691875e-25 3.73827303e-24 1.65067820e-09] [-3.29696893e-25 -3.73826747e-24 -1.65067820e-09] [ 3.29694750e-25 3.73827118e-24 1.65067820e-09] [-3.29694214e-25 -3.73826932e-24 -1.65067820e-09] [ 3.29697964e-25 3.73826376e-24 1.65067820e-09] [-3.29696893e-25 -3.73826932e-24 -1.65067820e-09]] stress = [ 3.13380545e-11 3.13380545e-11 1.58921188e-10 -4.50774996e-25 2.10301419e-25 -1.05378461e-26] energy per atom = -28.705097602051264 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0