element(s): ['Mo', 'S'] AFLOW prototype label: AB2_hP6_194_c_f Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.2022', '4.3403285', '0.63731291'] Parameter values for parameter set 1: ['3.2022', '4.1167947', '0.6308899'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.63731291]] spacegroup = 194 cell = [[3.2022, 0, 0], [-1.6011, 2.7731865479985, 0], [0, 0, 13.8986]] ========================================= Step Time Energy fmax BFGS: 0 13:25:19 -94.061119 28.8076 BFGS: 1 13:25:19 -99.631051 17.7281 BFGS: 2 13:25:19 -102.817030 13.8029 BFGS: 3 13:25:19 -104.996213 11.8421 BFGS: 4 13:25:19 -106.872794 10.4780 BFGS: 5 13:25:20 -108.582375 9.3892 BFGS: 6 13:25:20 -110.168974 8.4601 BFGS: 7 13:25:20 -111.649182 7.6330 BFGS: 8 13:25:20 -113.032927 6.8769 BFGS: 9 13:25:20 -114.324803 6.1836 BFGS: 10 13:25:20 -115.545182 5.5613 BFGS: 11 13:25:20 -116.598215 5.1138 BFGS: 12 13:25:20 -117.399261 4.9309 BFGS: 13 13:25:20 -118.109726 4.8570 BFGS: 14 13:25:20 -118.790625 4.9620 BFGS: 15 13:25:20 -119.471375 5.8748 BFGS: 16 13:25:20 -120.163864 6.7662 BFGS: 17 13:25:20 -120.881061 7.7227 BFGS: 18 13:25:20 -121.640699 8.7233 BFGS: 19 13:25:20 -122.461566 9.8030 BFGS: 20 13:25:20 -123.365135 10.9691 BFGS: 21 13:25:20 -124.372445 12.2201 BFGS: 22 13:25:20 -125.502018 13.5462 BFGS: 23 13:25:20 -126.768970 14.9365 BFGS: 24 13:25:20 -128.183838 16.3786 BFGS: 25 13:25:20 -129.750820 17.8928 BFGS: 26 13:25:20 -131.472328 19.3194 BFGS: 27 13:25:20 -133.343685 20.7146 BFGS: 28 13:25:20 -135.357917 22.0509 BFGS: 29 13:25:20 -137.503542 23.2969 BFGS: 30 13:25:20 -139.765357 24.5075 BFGS: 31 13:25:20 -142.117929 25.4763 BFGS: 32 13:25:20 -144.533688 26.2217 BFGS: 33 13:25:21 -146.973887 26.6934 BFGS: 34 13:25:21 -149.391680 26.8451 BFGS: 35 13:25:21 -151.739868 26.6916 BFGS: 36 13:25:21 -153.967689 26.1309 BFGS: 37 13:25:21 -156.026559 25.0634 BFGS: 38 13:25:21 -157.872086 23.5442 BFGS: 39 13:25:21 -159.486673 21.8077 BFGS: 40 13:25:21 -160.870850 19.4804 BFGS: 41 13:25:21 -162.061995 17.5663 BFGS: 42 13:25:21 -163.118267 18.2728 BFGS: 43 13:25:21 -164.101927 18.6313 BFGS: 44 13:25:21 -165.067087 18.6199 BFGS: 45 13:25:21 -166.027418 18.1598 BFGS: 46 13:25:22 -166.993008 17.2768 BFGS: 47 13:25:22 -167.949268 16.0373 BFGS: 48 13:25:22 -168.876610 14.4678 BFGS: 49 13:25:22 -169.746912 12.6314 BFGS: 50 13:25:22 -170.533109 10.6428 BFGS: 51 13:25:22 -171.210424 8.5232 BFGS: 52 13:25:22 -171.733648 6.3140 BFGS: 53 13:25:22 -172.080247 4.1043 BFGS: 54 13:25:22 -172.263780 3.0288 BFGS: 55 13:25:22 -172.302453 1.5933 BFGS: 56 13:25:22 -172.309983 0.5817 BFGS: 57 13:25:22 -172.312724 0.3830 BFGS: 58 13:25:22 -172.313817 0.2206 BFGS: 59 13:25:22 -172.314577 0.1607 BFGS: 60 13:25:22 -172.314734 0.0498 BFGS: 61 13:25:22 -172.314747 0.0036 BFGS: 62 13:25:22 -172.314748 0.0003 BFGS: 63 13:25:22 -172.314748 0.0000 BFGS: 64 13:25:22 -172.314748 0.0000 BFGS: 65 13:25:22 -172.314748 0.0000 BFGS: 66 13:25:22 -172.314748 0.0000 Minimization converged after 66 steps. Maximum force component: 1.4535309540377904e-08 eV/Angstrom Maximum stress component: 3.750271162930015e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'S', 'S', 'S', 'S'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.33333333 0.66666667 0.55198757] [0.66666666 0.33333334 0.05198757] [0.66666666 0.33333334 0.44801243] [0.33333333 0.66666667 0.94801243]] cellpar = Cell([[3.0569450975776356, -2.692452109970398e-18, 8.407641368775311e-16], [-1.5284725487888178, 2.6473921124765303, 3.57775233559479e-15], [3.592688877586916e-15, 1.9480675062936766e-14, 8.895949179138697]]) forces = [[-2.61246318e-30 1.74035345e-30 9.35688870e-30] [ 6.63163731e-30 -3.13263621e-30 -9.35688870e-30] [-5.87017993e-24 -3.18299516e-23 -1.45353095e-08] [-5.87018970e-24 -3.18299430e-23 -1.45353095e-08] [ 5.87017353e-24 3.18299571e-23 1.45353095e-08] [ 5.87017845e-24 3.18299625e-23 1.45353095e-08]] stress = [-3.75027116e-10 -3.75027116e-10 -2.34157617e-10 1.35058516e-24 -8.84783062e-26 -1.07504986e-25] energy per atom = -28.719124621829085 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.6308899 ]] spacegroup = 194 cell = [[3.2022, 0, 0], [-1.6011, 2.7731865479985, 0], [0, 0, 13.1828]] ========================================= Step Time Energy fmax BFGS: 0 13:25:23 -96.086167 28.5876 BFGS: 1 13:25:23 -101.507725 17.9198 BFGS: 2 13:25:23 -104.737447 14.2269 BFGS: 3 13:25:23 -107.028501 12.3956 BFGS: 4 13:25:23 -109.047007 11.1211 BFGS: 5 13:25:23 -110.929354 10.1244 BFGS: 6 13:25:23 -112.731283 9.2954 BFGS: 7 13:25:23 -114.487917 8.5891 BFGS: 8 13:25:23 -116.238547 7.9932 BFGS: 9 13:25:23 -118.029183 7.5511 BFGS: 10 13:25:23 -119.710602 7.2909 BFGS: 11 13:25:23 -121.158908 7.2172 BFGS: 12 13:25:23 -122.533043 7.2822 BFGS: 13 13:25:23 -123.909875 7.9306 BFGS: 14 13:25:23 -125.296124 9.4387 BFGS: 15 13:25:23 -126.698303 11.0469 BFGS: 16 13:25:23 -128.127627 12.8033 BFGS: 17 13:25:23 -129.665766 15.0501 BFGS: 18 13:25:23 -131.304393 17.7940 BFGS: 19 13:25:23 -132.979650 20.5711 BFGS: 20 13:25:23 -134.744449 23.7259 BFGS: 21 13:25:23 -136.535174 27.0800 BFGS: 22 13:25:23 -138.129961 30.2629 BFGS: 23 13:25:23 -139.191677 32.9010 BFGS: 24 13:25:23 -139.457053 36.0278 BFGS: 25 13:25:24 -139.539797 34.6484 BFGS: 26 13:25:24 -139.564367 34.6676 BFGS: 27 13:25:24 -139.686623 34.5846 BFGS: 28 13:25:24 -139.840194 34.3720 BFGS: 29 13:25:24 -140.308598 33.5927 BFGS: 30 13:25:24 -141.274778 31.8854 BFGS: 31 13:25:24 -143.349284 28.7291 BFGS: 32 13:25:24 -145.246047 27.1406 BFGS: 33 13:25:24 -147.161871 26.2932 BFGS: 34 13:25:24 -149.105308 25.7387 BFGS: 35 13:25:24 -151.051044 25.2202 BFGS: 36 13:25:24 -153.006023 24.7522 BFGS: 37 13:25:24 -154.933677 24.0866 BFGS: 38 13:25:24 -156.840128 23.3683 BFGS: 39 13:25:24 -158.671941 22.3854 BFGS: 40 13:25:24 -160.429151 21.4425 BFGS: 41 13:25:24 -162.035927 19.9393 BFGS: 42 13:25:24 -163.583305 18.4385 BFGS: 43 13:25:24 -164.943325 16.6013 BFGS: 44 13:25:24 -166.180026 14.7091 BFGS: 45 13:25:24 -167.244992 12.7192 BFGS: 46 13:25:24 -168.175496 10.5984 BFGS: 47 13:25:24 -168.974220 8.5063 BFGS: 48 13:25:24 -169.653159 6.5062 BFGS: 49 13:25:24 -170.233262 5.5992 BFGS: 50 13:25:24 -170.729595 5.7980 BFGS: 51 13:25:24 -171.157734 5.8028 BFGS: 52 13:25:24 -171.528446 5.5640 BFGS: 53 13:25:24 -171.838217 5.0131 BFGS: 54 13:25:24 -172.083632 3.9965 BFGS: 55 13:25:24 -172.234540 2.4108 BFGS: 56 13:25:24 -172.283661 1.3836 BFGS: 57 13:25:24 -172.311449 0.8187 BFGS: 58 13:25:24 -172.314036 0.4179 BFGS: 59 13:25:24 -172.314745 0.0133 BFGS: 60 13:25:24 -172.314748 0.0006 BFGS: 61 13:25:24 -172.314748 0.0001 BFGS: 62 13:25:25 -172.314748 0.0000 BFGS: 63 13:25:25 -172.314748 0.0000 Minimization converged after 63 steps. Maximum force component: 3.212185763825379e-10 eV/Angstrom Maximum stress component: 4.5674735641977395e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'S', 'S', 'S', 'S'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.33333333 0.66666667 0.55198757] [0.66666666 0.33333334 0.05198757] [0.66666666 0.33333334 0.44801243] [0.33333333 0.66666667 0.94801243]] cellpar = Cell([[3.056945097626662, 4.558696634921962e-17, -3.340582252042703e-16], [-1.528472548813331, 2.6473921125189905, -6.681164504085415e-16], [-1.0432163066210584e-15, -3.011506077253379e-15, 8.895949178884097]]) forces = [[-1.60766965e-30 -1.39228276e-30 6.14892773e-46] [ 2.00958706e-30 6.96141379e-31 -4.39209123e-46] [ 3.76560203e-26 1.08746264e-25 -3.21218576e-10] [ 3.76753123e-26 1.08740695e-25 -3.21218576e-10] [-3.76532069e-26 -1.08751137e-25 3.21218576e-10] [-3.76785277e-26 -1.08735126e-25 3.21218576e-10]] stress = [-4.56747356e-10 -4.56747356e-10 -3.06054923e-10 -7.72201093e-24 -2.67498299e-24 -2.38592473e-26] energy per atom = -28.71912462182915 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0