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 14:16:50 -94.061119 28.807638 BFGS: 1 14:16:50 -99.631051 17.728070 BFGS: 2 14:16:50 -102.817030 13.802930 BFGS: 3 14:16:50 -104.996213 11.842062 BFGS: 4 14:16:51 -106.872794 10.478002 BFGS: 5 14:16:51 -108.582375 9.389245 BFGS: 6 14:16:51 -110.168974 8.460131 BFGS: 7 14:16:51 -111.649182 7.633000 BFGS: 8 14:16:51 -113.032927 6.876925 BFGS: 9 14:16:51 -114.324803 6.183557 BFGS: 10 14:16:51 -115.545182 5.561271 BFGS: 11 14:16:51 -116.598215 5.113795 BFGS: 12 14:16:51 -117.399261 4.930871 BFGS: 13 14:16:51 -118.109726 4.857020 BFGS: 14 14:16:51 -118.790625 4.961967 BFGS: 15 14:16:51 -119.471375 5.874765 BFGS: 16 14:16:51 -120.163864 6.766184 BFGS: 17 14:16:51 -120.881061 7.722700 BFGS: 18 14:16:51 -121.640699 8.723297 BFGS: 19 14:16:51 -122.461566 9.803010 BFGS: 20 14:16:51 -123.365135 10.969100 BFGS: 21 14:16:51 -124.372445 12.220102 BFGS: 22 14:16:51 -125.502018 13.546211 BFGS: 23 14:16:51 -126.768970 14.936476 BFGS: 24 14:16:52 -128.183838 16.378556 BFGS: 25 14:16:52 -129.750820 17.892850 BFGS: 26 14:16:52 -131.472328 19.319412 BFGS: 27 14:16:52 -133.343685 20.714649 BFGS: 28 14:16:53 -135.357917 22.050865 BFGS: 29 14:16:53 -137.503542 23.296877 BFGS: 30 14:16:53 -139.765357 24.507501 BFGS: 31 14:16:54 -142.117929 25.476319 BFGS: 32 14:16:54 -144.533688 26.221675 BFGS: 33 14:16:54 -146.973887 26.693406 BFGS: 34 14:16:54 -149.391680 26.845061 BFGS: 35 14:16:55 -151.739868 26.691627 BFGS: 36 14:16:55 -153.967689 26.130852 BFGS: 37 14:16:55 -156.026559 25.063373 BFGS: 38 14:16:56 -157.872086 23.544172 BFGS: 39 14:16:56 -159.486673 21.807677 BFGS: 40 14:16:56 -160.870850 19.480355 BFGS: 41 14:16:56 -162.061995 17.566294 BFGS: 42 14:16:56 -163.118267 18.272756 BFGS: 43 14:16:57 -164.101927 18.631274 BFGS: 44 14:16:57 -165.067087 18.619887 BFGS: 45 14:16:57 -166.027418 18.159832 BFGS: 46 14:16:57 -166.993008 17.276757 BFGS: 47 14:16:58 -167.949268 16.037313 BFGS: 48 14:16:58 -168.876610 14.467765 BFGS: 49 14:16:58 -169.746912 12.631429 BFGS: 50 14:16:59 -170.533109 10.642769 BFGS: 51 14:16:59 -171.210424 8.523238 BFGS: 52 14:16:59 -171.733648 6.314034 BFGS: 53 14:16:59 -172.080247 4.104348 BFGS: 54 14:16:59 -172.263780 3.028828 BFGS: 55 14:16:59 -172.302453 1.593315 BFGS: 56 14:16:59 -172.309983 0.581666 BFGS: 57 14:17:00 -172.312724 0.382973 BFGS: 58 14:17:00 -172.313817 0.220574 BFGS: 59 14:17:00 -172.314577 0.160674 BFGS: 60 14:17:00 -172.314734 0.049827 BFGS: 61 14:17:00 -172.314747 0.003587 BFGS: 62 14:17:00 -172.314748 0.000317 BFGS: 63 14:17:00 -172.314748 0.000028 BFGS: 64 14:17:00 -172.314748 0.000002 BFGS: 65 14:17:00 -172.314748 0.000000 BFGS: 66 14:17:00 -172.314748 0.000000 Minimization converged after 66 steps. Maximum force component: 1.4535269129777689e-08 eV/Angstrom Maximum stress component: 3.750240365361809e-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, -2.6620811373892507e-19, -8.643657608916234e-16], [-1.5284725487888178, 2.6473921124765303, -3.487077858339253e-15], [-3.615511576971659e-15, -1.8688522189914872e-14, 8.895949179138698]]) forces = [[ 1.90142382e-45 9.82842969e-45 -4.67844435e-30] [-1.90142382e-45 -9.82842969e-45 4.67844435e-30] [ 5.90745943e-24 3.05355422e-23 -1.45352691e-08] [ 5.90745661e-24 3.05355387e-23 -1.45352691e-08] [-5.90744647e-24 -3.05355424e-23 1.45352691e-08] [-5.90745340e-24 -3.05355443e-23 1.45352691e-08]] stress = [-3.75024037e-10 -3.75024037e-10 -2.34154360e-10 -1.31788686e-24 9.90158512e-26 2.10611996e-25] energy per atom = -28.71912462182908 =============================================== ==== 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 14:17:03 -96.086167 28.587579 BFGS: 1 14:17:03 -101.507725 17.919830 BFGS: 2 14:17:03 -104.737447 14.226922 BFGS: 3 14:17:03 -107.028501 12.395602 BFGS: 4 14:17:03 -109.047007 11.121128 BFGS: 5 14:17:03 -110.929354 10.124428 BFGS: 6 14:17:03 -112.731283 9.295434 BFGS: 7 14:17:03 -114.487917 8.589119 BFGS: 8 14:17:03 -116.238547 7.993210 BFGS: 9 14:17:03 -118.029183 7.551092 BFGS: 10 14:17:03 -119.710602 7.290905 BFGS: 11 14:17:03 -121.158908 7.217230 BFGS: 12 14:17:03 -122.533043 7.282151 BFGS: 13 14:17:03 -123.909875 7.930645 BFGS: 14 14:17:03 -125.296124 9.438748 BFGS: 15 14:17:03 -126.698303 11.046873 BFGS: 16 14:17:03 -128.127627 12.803337 BFGS: 17 14:17:03 -129.665766 15.050091 BFGS: 18 14:17:03 -131.304393 17.794034 BFGS: 19 14:17:04 -132.979650 20.571118 BFGS: 20 14:17:04 -134.744449 23.725863 BFGS: 21 14:17:04 -136.535174 27.079984 BFGS: 22 14:17:04 -138.129961 30.262894 BFGS: 23 14:17:04 -139.191677 32.901003 BFGS: 24 14:17:04 -139.457053 36.027769 BFGS: 25 14:17:04 -139.539797 34.648396 BFGS: 26 14:17:04 -139.564367 34.667620 BFGS: 27 14:17:04 -139.686623 34.584558 BFGS: 28 14:17:05 -139.840194 34.372028 BFGS: 29 14:17:05 -140.308598 33.592702 BFGS: 30 14:17:05 -141.274778 31.885386 BFGS: 31 14:17:05 -143.349284 28.729083 BFGS: 32 14:17:05 -145.246047 27.140588 BFGS: 33 14:17:05 -147.161871 26.293241 BFGS: 34 14:17:05 -149.105308 25.738731 BFGS: 35 14:17:06 -151.051044 25.220239 BFGS: 36 14:17:06 -153.006023 24.752152 BFGS: 37 14:17:06 -154.933677 24.086567 BFGS: 38 14:17:06 -156.840128 23.368263 BFGS: 39 14:17:06 -158.671941 22.385400 BFGS: 40 14:17:06 -160.429151 21.442508 BFGS: 41 14:17:06 -162.035927 19.939273 BFGS: 42 14:17:07 -163.583305 18.438550 BFGS: 43 14:17:07 -164.943325 16.601268 BFGS: 44 14:17:07 -166.180026 14.709147 BFGS: 45 14:17:07 -167.244992 12.719159 BFGS: 46 14:17:07 -168.175496 10.598372 BFGS: 47 14:17:07 -168.974220 8.506253 BFGS: 48 14:17:07 -169.653159 6.506208 BFGS: 49 14:17:07 -170.233262 5.599194 BFGS: 50 14:17:07 -170.729595 5.797969 BFGS: 51 14:17:07 -171.157734 5.802760 BFGS: 52 14:17:07 -171.528446 5.563981 BFGS: 53 14:17:07 -171.838217 5.013079 BFGS: 54 14:17:07 -172.083632 3.996489 BFGS: 55 14:17:07 -172.234540 2.410841 BFGS: 56 14:17:08 -172.283661 1.383646 BFGS: 57 14:17:08 -172.311449 0.818685 BFGS: 58 14:17:08 -172.314036 0.417887 BFGS: 59 14:17:08 -172.314745 0.013318 BFGS: 60 14:17:08 -172.314748 0.000620 BFGS: 61 14:17:08 -172.314748 0.000067 BFGS: 62 14:17:08 -172.314748 0.000001 BFGS: 63 14:17:08 -172.314748 0.000000 Minimization converged after 63 steps. Maximum force component: 3.208912129206787e-10 eV/Angstrom Maximum stress component: 4.5674958906471296e-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([[3.0569450976266626, 1.525716393938354e-20, -9.39440596918466e-16], [-1.5284725488133313, 2.6473921125189905, -1.9619955463200396e-15], [-2.970116835823979e-15, -8.875926296857796e-15, 8.895949178884097]]) forces = [[-1.20575224e-30 6.96141379e-31 -2.68884541e-46] [ 2.41150448e-30 -1.39228276e-30 -7.01766652e-30] [ 1.07132878e-25 3.20170348e-25 -3.20891213e-10] [ 1.07138103e-25 3.20169651e-25 -3.20891213e-10] [-1.07144132e-25 -3.20159209e-25 3.20891213e-10] [-1.07139711e-25 -3.20166867e-25 3.20891213e-10]] stress = [-4.56749589e-10 -4.56749589e-10 -3.06050975e-10 -1.00026142e-24 2.09710351e-25 3.35640367e-25] 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