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 15:20:31 -94.061119 28.807638 BFGS: 1 15:20:32 -99.631051 17.728070 BFGS: 2 15:20:32 -102.817030 13.802930 BFGS: 3 15:20:32 -104.996213 11.842062 BFGS: 4 15:20:32 -106.872794 10.478002 BFGS: 5 15:20:32 -108.582375 9.389245 BFGS: 6 15:20:32 -110.168974 8.460131 BFGS: 7 15:20:32 -111.649182 7.633000 BFGS: 8 15:20:32 -113.032927 6.876925 BFGS: 9 15:20:32 -114.324803 6.183557 BFGS: 10 15:20:32 -115.545182 5.561271 BFGS: 11 15:20:32 -116.598215 5.113795 BFGS: 12 15:20:32 -117.399261 4.930871 BFGS: 13 15:20:32 -118.109726 4.857020 BFGS: 14 15:20:32 -118.790625 4.961967 BFGS: 15 15:20:32 -119.471375 5.874765 BFGS: 16 15:20:32 -120.163864 6.766184 BFGS: 17 15:20:32 -120.881061 7.722700 BFGS: 18 15:20:32 -121.640699 8.723297 BFGS: 19 15:20:32 -122.461566 9.803010 BFGS: 20 15:20:32 -123.365135 10.969100 BFGS: 21 15:20:32 -124.372445 12.220102 BFGS: 22 15:20:32 -125.502018 13.546211 BFGS: 23 15:20:32 -126.768970 14.936476 BFGS: 24 15:20:32 -128.183838 16.378556 BFGS: 25 15:20:32 -129.750820 17.892850 BFGS: 26 15:20:32 -131.472328 19.319412 BFGS: 27 15:20:32 -133.343685 20.714649 BFGS: 28 15:20:32 -135.357917 22.050865 BFGS: 29 15:20:32 -137.503542 23.296877 BFGS: 30 15:20:32 -139.765357 24.507501 BFGS: 31 15:20:33 -142.117929 25.476319 BFGS: 32 15:20:33 -144.533688 26.221675 BFGS: 33 15:20:33 -146.973887 26.693406 BFGS: 34 15:20:33 -149.391680 26.845061 BFGS: 35 15:20:33 -151.739868 26.691627 BFGS: 36 15:20:33 -153.967689 26.130852 BFGS: 37 15:20:33 -156.026559 25.063373 BFGS: 38 15:20:33 -157.872086 23.544172 BFGS: 39 15:20:33 -159.486673 21.807677 BFGS: 40 15:20:33 -160.870850 19.480355 BFGS: 41 15:20:33 -162.061995 17.566294 BFGS: 42 15:20:33 -163.118267 18.272756 BFGS: 43 15:20:33 -164.101927 18.631274 BFGS: 44 15:20:33 -165.067087 18.619887 BFGS: 45 15:20:33 -166.027418 18.159832 BFGS: 46 15:20:33 -166.993008 17.276757 BFGS: 47 15:20:33 -167.949268 16.037313 BFGS: 48 15:20:33 -168.876610 14.467765 BFGS: 49 15:20:33 -169.746912 12.631429 BFGS: 50 15:20:33 -170.533109 10.642769 BFGS: 51 15:20:33 -171.210424 8.523238 BFGS: 52 15:20:33 -171.733648 6.314034 BFGS: 53 15:20:33 -172.080247 4.104348 BFGS: 54 15:20:33 -172.263780 3.028828 BFGS: 55 15:20:33 -172.302453 1.593315 BFGS: 56 15:20:33 -172.309983 0.581666 BFGS: 57 15:20:34 -172.312724 0.382973 BFGS: 58 15:20:34 -172.313817 0.220574 BFGS: 59 15:20:34 -172.314577 0.160674 BFGS: 60 15:20:34 -172.314734 0.049827 BFGS: 61 15:20:34 -172.314747 0.003587 BFGS: 62 15:20:34 -172.314748 0.000317 BFGS: 63 15:20:34 -172.314748 0.000028 BFGS: 64 15:20:34 -172.314748 0.000002 BFGS: 65 15:20:34 -172.314748 0.000000 BFGS: 66 15:20:34 -172.314748 0.000000 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 15:20:36 -96.086167 28.587579 BFGS: 1 15:20:36 -101.507725 17.919830 BFGS: 2 15:20:36 -104.737447 14.226922 BFGS: 3 15:20:36 -107.028501 12.395602 BFGS: 4 15:20:36 -109.047007 11.121128 BFGS: 5 15:20:36 -110.929354 10.124428 BFGS: 6 15:20:36 -112.731283 9.295434 BFGS: 7 15:20:36 -114.487917 8.589119 BFGS: 8 15:20:36 -116.238547 7.993210 BFGS: 9 15:20:36 -118.029183 7.551092 BFGS: 10 15:20:36 -119.710602 7.290905 BFGS: 11 15:20:36 -121.158908 7.217230 BFGS: 12 15:20:36 -122.533043 7.282151 BFGS: 13 15:20:36 -123.909875 7.930645 BFGS: 14 15:20:36 -125.296124 9.438748 BFGS: 15 15:20:36 -126.698303 11.046873 BFGS: 16 15:20:36 -128.127627 12.803337 BFGS: 17 15:20:36 -129.665766 15.050091 BFGS: 18 15:20:36 -131.304393 17.794034 BFGS: 19 15:20:37 -132.979650 20.571118 BFGS: 20 15:20:37 -134.744449 23.725863 BFGS: 21 15:20:37 -136.535174 27.079984 BFGS: 22 15:20:37 -138.129961 30.262894 BFGS: 23 15:20:37 -139.191677 32.901003 BFGS: 24 15:20:37 -139.457053 36.027769 BFGS: 25 15:20:37 -139.539797 34.648396 BFGS: 26 15:20:37 -139.564367 34.667620 BFGS: 27 15:20:37 -139.686623 34.584558 BFGS: 28 15:20:37 -139.840194 34.372028 BFGS: 29 15:20:37 -140.308598 33.592702 BFGS: 30 15:20:37 -141.274778 31.885386 BFGS: 31 15:20:37 -143.349284 28.729083 BFGS: 32 15:20:37 -145.246047 27.140588 BFGS: 33 15:20:37 -147.161871 26.293241 BFGS: 34 15:20:37 -149.105308 25.738731 BFGS: 35 15:20:37 -151.051044 25.220239 BFGS: 36 15:20:37 -153.006023 24.752152 BFGS: 37 15:20:37 -154.933677 24.086567 BFGS: 38 15:20:37 -156.840128 23.368263 BFGS: 39 15:20:37 -158.671941 22.385400 BFGS: 40 15:20:37 -160.429151 21.442508 BFGS: 41 15:20:37 -162.035927 19.939273 BFGS: 42 15:20:37 -163.583305 18.438550 BFGS: 43 15:20:37 -164.943325 16.601268 BFGS: 44 15:20:37 -166.180026 14.709147 BFGS: 45 15:20:37 -167.244992 12.719159 BFGS: 46 15:20:37 -168.175496 10.598372 BFGS: 47 15:20:37 -168.974220 8.506253 BFGS: 48 15:20:38 -169.653159 6.506208 BFGS: 49 15:20:38 -170.233262 5.599194 BFGS: 50 15:20:38 -170.729595 5.797969 BFGS: 51 15:20:38 -171.157734 5.802760 BFGS: 52 15:20:38 -171.528446 5.563981 BFGS: 53 15:20:38 -171.838217 5.013079 BFGS: 54 15:20:38 -172.083632 3.996489 BFGS: 55 15:20:38 -172.234540 2.410841 BFGS: 56 15:20:38 -172.283661 1.383646 BFGS: 57 15:20:38 -172.311449 0.818685 BFGS: 58 15:20:38 -172.314036 0.417887 BFGS: 59 15:20:38 -172.314745 0.013318 BFGS: 60 15:20:38 -172.314748 0.000620 BFGS: 61 15:20:38 -172.314748 0.000067 BFGS: 62 15:20:38 -172.314748 0.000001 BFGS: 63 15:20:38 -172.314748 0.000000 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