element(s): ['S'] AFLOW prototype label: A_hR6_148_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.042824', '0.49229402', '0.77292025', '0.10472167', '0.87686834'] model name: SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S'] representative atom coordinates = [[0.85321825 0.47858317 0.25150342]] spacegroup = 148 cell = [[11.0428, 0, 0], [-5.5214, 9.5633453289108, 0], [0, 0, 5.4363]] ========================================= Step Time Energy fmax BFGS: 0 16:05:49 50.675066 4.9262 BFGS: 1 16:05:49 46.292371 4.5722 BFGS: 2 16:05:49 42.582895 4.2650 BFGS: 3 16:05:49 39.405056 3.9934 BFGS: 4 16:05:49 36.659613 3.7473 BFGS: 5 16:05:49 34.274811 3.5179 BFGS: 6 16:05:49 32.197909 3.2991 BFGS: 7 16:05:49 30.386265 3.0984 BFGS: 8 16:05:49 28.790430 2.9488 BFGS: 9 16:05:49 27.363846 2.8234 BFGS: 10 16:05:49 26.084449 2.7082 BFGS: 11 16:05:49 24.936330 2.6020 BFGS: 12 16:05:49 23.906225 2.5041 BFGS: 13 16:05:49 22.982281 2.4149 BFGS: 14 16:05:49 22.152050 2.3365 BFGS: 15 16:05:49 21.400318 2.2703 BFGS: 16 16:05:49 20.712529 2.2126 BFGS: 17 16:05:49 20.081765 2.1624 BFGS: 18 16:05:49 19.504214 2.1185 BFGS: 19 16:05:49 18.975078 2.0791 BFGS: 20 16:05:49 18.488506 2.0426 BFGS: 21 16:05:49 18.038526 2.0082 BFGS: 22 16:05:49 17.619659 1.9751 BFGS: 23 16:05:49 17.227127 1.9725 BFGS: 24 16:05:49 16.856863 1.9782 BFGS: 25 16:05:49 16.505442 1.9804 BFGS: 26 16:05:49 16.169981 1.9796 BFGS: 27 16:05:49 15.848058 1.9761 BFGS: 28 16:05:49 15.537632 1.9704 BFGS: 29 16:05:49 15.236982 1.9629 BFGS: 30 16:05:49 14.944654 1.9537 BFGS: 31 16:05:49 14.659418 1.9431 BFGS: 32 16:05:49 14.380233 1.9314 BFGS: 33 16:05:49 14.106225 1.9186 BFGS: 34 16:05:49 13.836656 1.9049 BFGS: 35 16:05:49 13.570915 1.8905 BFGS: 36 16:05:49 13.308497 1.8754 BFGS: 37 16:05:49 13.048992 1.8596 BFGS: 38 16:05:49 12.792080 1.8434 BFGS: 39 16:05:49 12.537517 1.8267 BFGS: 40 16:05:49 12.285127 1.8095 BFGS: 41 16:05:49 12.034801 1.7920 BFGS: 42 16:05:49 11.786484 1.7742 BFGS: 43 16:05:49 11.540169 1.7560 BFGS: 44 16:05:49 11.295893 1.7375 BFGS: 45 16:05:49 11.053729 1.7188 BFGS: 46 16:05:49 10.813775 1.6998 BFGS: 47 16:05:49 10.576150 1.6805 BFGS: 48 16:05:49 10.340987 1.6609 BFGS: 49 16:05:49 10.108420 1.6410 BFGS: 50 16:05:49 9.878579 1.6209 BFGS: 51 16:05:49 9.651584 1.6004 BFGS: 52 16:05:49 9.427535 1.5796 BFGS: 53 16:05:49 9.206512 1.5584 BFGS: 54 16:05:49 8.988570 1.5367 BFGS: 55 16:05:49 8.773745 1.5146 BFGS: 56 16:05:49 8.562058 1.4919 BFGS: 57 16:05:49 8.353521 1.4687 BFGS: 58 16:05:49 8.148136 1.4448 BFGS: 59 16:05:49 7.945894 1.4201 BFGS: 60 16:05:49 7.746774 1.3947 BFGS: 61 16:05:49 7.550738 1.3683 BFGS: 62 16:05:49 7.357731 1.3411 BFGS: 63 16:05:49 7.167672 1.3128 BFGS: 64 16:05:49 6.980458 1.2835 BFGS: 65 16:05:49 6.795953 1.2531 BFGS: 66 16:05:49 6.613992 1.2217 BFGS: 67 16:05:49 6.434375 1.1894 BFGS: 68 16:05:49 6.256874 1.1562 BFGS: 69 16:05:49 6.081234 1.1225 BFGS: 70 16:05:49 5.907184 1.0884 BFGS: 71 16:05:49 5.734452 1.0544 BFGS: 72 16:05:49 5.562777 1.0208 BFGS: 73 16:05:49 5.391934 0.9881 BFGS: 74 16:05:49 5.221750 0.9568 BFGS: 75 16:05:49 5.052118 0.9272 BFGS: 76 16:05:49 4.883015 0.8999 BFGS: 77 16:05:49 4.714497 0.8751 BFGS: 78 16:05:49 4.546705 0.8530 BFGS: 79 16:05:49 4.379849 0.8336 BFGS: 80 16:05:49 4.214194 0.8170 BFGS: 81 16:05:49 4.050035 0.8028 BFGS: 82 16:05:49 3.887667 0.7906 BFGS: 83 16:05:49 3.727359 0.7799 BFGS: 84 16:05:49 3.569320 0.7701 BFGS: 85 16:05:49 3.413686 0.7606 BFGS: 86 16:05:49 3.260525 0.7511 BFGS: 87 16:05:49 3.109865 0.7415 BFGS: 88 16:05:49 2.961731 0.7318 BFGS: 89 16:05:50 2.816152 0.7219 BFGS: 90 16:05:50 2.673169 0.7119 BFGS: 91 16:05:50 2.532829 0.7017 BFGS: 92 16:05:50 2.395195 0.6913 BFGS: 93 16:05:50 2.260337 0.6807 BFGS: 94 16:05:50 2.128344 0.6698 BFGS: 95 16:05:50 1.999316 0.6587 BFGS: 96 16:05:50 1.873372 0.6471 BFGS: 97 16:05:50 1.750650 0.6352 BFGS: 98 16:05:50 1.631305 0.6229 BFGS: 99 16:05:50 1.515513 0.6100 BFGS: 100 16:05:50 1.403466 0.5966 BFGS: 101 16:05:50 1.295370 0.5825 BFGS: 102 16:05:50 1.191431 0.5676 BFGS: 103 16:05:50 1.091834 0.5519 BFGS: 104 16:05:50 0.996710 0.5352 BFGS: 105 16:05:50 0.906288 0.5176 BFGS: 106 16:05:50 0.821028 0.4990 BFGS: 107 16:05:50 0.740402 0.4795 BFGS: 108 16:05:50 0.663666 0.4594 BFGS: 109 16:05:50 0.590176 0.4384 BFGS: 110 16:05:50 0.519865 0.4164 BFGS: 111 16:05:50 0.452955 0.3933 BFGS: 112 16:05:50 0.389629 0.3688 BFGS: 113 16:05:50 0.330094 0.3430 BFGS: 114 16:05:50 0.274575 0.3157 BFGS: 115 16:05:50 0.223333 0.2870 BFGS: 116 16:05:50 0.176662 0.2567 BFGS: 117 16:05:50 0.134890 0.2249 BFGS: 118 16:05:50 0.098379 0.1916 BFGS: 119 16:05:50 0.067494 0.1572 BFGS: 120 16:05:50 0.042560 0.1246 BFGS: 121 16:05:50 0.023768 0.0909 BFGS: 122 16:05:50 0.011027 0.0577 BFGS: 123 16:05:50 0.003762 0.0287 BFGS: 124 16:05:50 0.000762 0.0093 BFGS: 125 16:05:50 0.000251 0.0041 BFGS: 126 16:05:50 0.000082 0.0017 BFGS: 127 16:05:50 0.000030 0.0008 BFGS: 128 16:05:50 0.000011 0.0003 BFGS: 129 16:05:50 0.000004 0.0002 BFGS: 130 16:05:50 0.000002 0.0001 BFGS: 131 16:05:50 0.000001 0.0000 BFGS: 132 16:05:50 0.000000 0.0000 BFGS: 133 16:05:50 0.000000 0.0000 BFGS: 134 16:05:50 0.000000 0.0000 BFGS: 135 16:05:50 0.000000 0.0000 BFGS: 136 16:05:50 0.000000 0.0000 BFGS: 137 16:05:50 0.000000 0.0000 BFGS: 138 16:05:50 0.000000 0.0000 BFGS: 139 16:05:50 0.000000 0.0000 BFGS: 140 16:05:50 0.000000 0.0000 BFGS: 141 16:05:50 0.000000 0.0000 BFGS: 142 16:05:50 0.000000 0.0000 Minimization converged after 142 steps. Maximum force component: 6.2932746401765655e-09 eV/Angstrom Maximum stress component: 1.4652972574105726e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.8506276 0.51875688 0.08135903] [0.48124312 0.33187072 0.08135903] [0.66812928 0.1493724 0.08135903] [0.51729427 0.85209021 0.41469236] [0.14790979 0.66520406 0.41469236] [0.33479594 0.48270573 0.41469236] [0.18396094 0.18542355 0.7480257 ] [0.81457645 0.99853739 0.7480257 ] [0.00146261 0.81603906 0.7480257 ] [0.1493724 0.48124312 0.91864097] [0.51875688 0.66812928 0.91864097] [0.33187072 0.8506276 0.91864097] [0.81603906 0.81457645 0.2519743 ] [0.18542355 0.00146261 0.2519743 ] [0.99853739 0.18396094 0.2519743 ] [0.48270573 0.14790979 0.58530764] [0.85209021 0.33479594 0.58530764] [0.66520406 0.51729427 0.58530764]] cellpar = Cell([[14.879719649568573, 1.909377016774643e-13, 2.5627956039949935e-16], [-7.439859824784453, 12.886215217716774, -1.4148482225285043e-15], [1.2399533726671442e-16, 4.067073319274659e-15, 7.182145470124512]]) forces = [[ 1.19919403e-09 2.11035777e-09 6.29327464e-09] [-2.42722046e-09 -1.66463873e-11 6.29327464e-09] [ 1.22802642e-09 -2.09371138e-09 6.29327464e-09] [ 1.19919403e-09 2.11035777e-09 6.29327464e-09] [-2.42722046e-09 -1.66463873e-11 6.29327464e-09] [ 1.22802642e-09 -2.09371138e-09 6.29327464e-09] [ 1.19919403e-09 2.11035777e-09 6.29327464e-09] [-2.42722046e-09 -1.66463873e-11 6.29327464e-09] [ 1.22802642e-09 -2.09371138e-09 6.29327464e-09] [-1.19919403e-09 -2.11035777e-09 -6.29327464e-09] [ 2.42722046e-09 1.66463873e-11 -6.29327464e-09] [-1.22802642e-09 2.09371138e-09 -6.29327464e-09] [-1.19919403e-09 -2.11035777e-09 -6.29327464e-09] [ 2.42722046e-09 1.66463873e-11 -6.29327464e-09] [-1.22802642e-09 2.09371138e-09 -6.29327464e-09] [-1.19919403e-09 -2.11035777e-09 -6.29327464e-09] [ 2.42722046e-09 1.66463873e-11 -6.29327464e-09] [-1.22802642e-09 2.09371138e-09 -6.29327464e-09]] stress = [-4.35954572e-11 -4.35954572e-11 -1.46529726e-10 -2.21119100e-26 -7.86683848e-27 1.13906405e-26] energy per atom = 3.6297591840403793e-12 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0