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 10:40:31 50.675066 4.926195 BFGS: 1 10:40:31 46.292371 4.572246 BFGS: 2 10:40:31 42.582895 4.265047 BFGS: 3 10:40:31 39.405056 3.993355 BFGS: 4 10:40:32 36.659613 3.747256 BFGS: 5 10:40:32 34.274811 3.517936 BFGS: 6 10:40:32 32.197909 3.299132 BFGS: 7 10:40:32 30.386265 3.098429 BFGS: 8 10:40:32 28.790430 2.948827 BFGS: 9 10:40:33 27.363846 2.823449 BFGS: 10 10:40:33 26.084449 2.708234 BFGS: 11 10:40:33 24.936330 2.601986 BFGS: 12 10:40:33 23.906225 2.504076 BFGS: 13 10:40:33 22.982281 2.414906 BFGS: 14 10:40:33 22.152050 2.336497 BFGS: 15 10:40:33 21.400318 2.270308 BFGS: 16 10:40:33 20.712529 2.212630 BFGS: 17 10:40:34 20.081765 2.162392 BFGS: 18 10:40:34 19.504214 2.118510 BFGS: 19 10:40:34 18.975078 2.079098 BFGS: 20 10:40:34 18.488506 2.042646 BFGS: 21 10:40:34 18.038526 2.008170 BFGS: 22 10:40:34 17.619659 1.975052 BFGS: 23 10:40:34 17.227127 1.972468 BFGS: 24 10:40:35 16.856863 1.978236 BFGS: 25 10:40:35 16.505442 1.980438 BFGS: 26 10:40:35 16.169981 1.979582 BFGS: 27 10:40:35 15.848058 1.976123 BFGS: 28 10:40:35 15.537632 1.970447 BFGS: 29 10:40:35 15.236982 1.962881 BFGS: 30 10:40:35 14.944654 1.953701 BFGS: 31 10:40:36 14.659418 1.943138 BFGS: 32 10:40:36 14.380233 1.931384 BFGS: 33 10:40:36 14.106225 1.918601 BFGS: 34 10:40:36 13.836656 1.904928 BFGS: 35 10:40:36 13.570915 1.890479 BFGS: 36 10:40:36 13.308497 1.875352 BFGS: 37 10:40:36 13.048992 1.859628 BFGS: 38 10:40:37 12.792080 1.843379 BFGS: 39 10:40:37 12.537517 1.826663 BFGS: 40 10:40:37 12.285127 1.809529 BFGS: 41 10:40:37 12.034801 1.792018 BFGS: 42 10:40:37 11.786484 1.774163 BFGS: 43 10:40:37 11.540169 1.755992 BFGS: 44 10:40:37 11.295893 1.737525 BFGS: 45 10:40:38 11.053729 1.718775 BFGS: 46 10:40:38 10.813775 1.699752 BFGS: 47 10:40:38 10.576150 1.680456 BFGS: 48 10:40:38 10.340987 1.660886 BFGS: 49 10:40:38 10.108420 1.641031 BFGS: 50 10:40:38 9.878579 1.620876 BFGS: 51 10:40:38 9.651584 1.600398 BFGS: 52 10:40:39 9.427535 1.579569 BFGS: 53 10:40:39 9.206512 1.558354 BFGS: 54 10:40:39 8.988570 1.536710 BFGS: 55 10:40:39 8.773745 1.514588 BFGS: 56 10:40:39 8.562058 1.491934 BFGS: 57 10:40:39 8.353521 1.468685 BFGS: 58 10:40:39 8.148136 1.444774 BFGS: 59 10:40:40 7.945894 1.420129 BFGS: 60 10:40:40 7.746774 1.394677 BFGS: 61 10:40:40 7.550738 1.368345 BFGS: 62 10:40:40 7.357731 1.341067 BFGS: 63 10:40:40 7.167672 1.312786 BFGS: 64 10:40:40 6.980458 1.283466 BFGS: 65 10:40:40 6.795953 1.253095 BFGS: 66 10:40:41 6.613992 1.221703 BFGS: 67 10:40:41 6.434375 1.189365 BFGS: 68 10:40:41 6.256874 1.156221 BFGS: 69 10:40:41 6.081234 1.122478 BFGS: 70 10:40:41 5.907184 1.088414 BFGS: 71 10:40:41 5.734452 1.054383 BFGS: 72 10:40:42 5.562777 1.020796 BFGS: 73 10:40:42 5.391934 0.988105 BFGS: 74 10:40:42 5.221750 0.956774 BFGS: 75 10:40:42 5.052118 0.927250 BFGS: 76 10:40:42 4.883015 0.899923 BFGS: 77 10:40:42 4.714497 0.875101 BFGS: 78 10:40:42 4.546705 0.852982 BFGS: 79 10:40:43 4.379849 0.833633 BFGS: 80 10:40:43 4.214194 0.816977 BFGS: 81 10:40:43 4.050035 0.802772 BFGS: 82 10:40:43 3.887667 0.790608 BFGS: 83 10:40:43 3.727359 0.779926 BFGS: 84 10:40:43 3.569320 0.770098 BFGS: 85 10:40:43 3.413686 0.760587 BFGS: 86 10:40:44 3.260525 0.751084 BFGS: 87 10:40:44 3.109865 0.741488 BFGS: 88 10:40:44 2.961731 0.731775 BFGS: 89 10:40:44 2.816152 0.721926 BFGS: 90 10:40:44 2.673169 0.711921 BFGS: 91 10:40:44 2.532829 0.701737 BFGS: 92 10:40:45 2.395195 0.691348 BFGS: 93 10:40:45 2.260337 0.680728 BFGS: 94 10:40:45 2.128344 0.669843 BFGS: 95 10:40:45 1.999316 0.658659 BFGS: 96 10:40:46 1.873372 0.647133 BFGS: 97 10:40:46 1.750650 0.635218 BFGS: 98 10:40:46 1.631305 0.622862 BFGS: 99 10:40:46 1.515513 0.610000 BFGS: 100 10:40:46 1.403466 0.596561 BFGS: 101 10:40:46 1.295370 0.582462 BFGS: 102 10:40:46 1.191431 0.567609 BFGS: 103 10:40:46 1.091834 0.551901 BFGS: 104 10:40:47 0.996710 0.535231 BFGS: 105 10:40:47 0.906288 0.517552 BFGS: 106 10:40:47 0.821028 0.498972 BFGS: 107 10:40:47 0.740402 0.479546 BFGS: 108 10:40:47 0.663666 0.459372 BFGS: 109 10:40:47 0.590176 0.438423 BFGS: 110 10:40:48 0.519865 0.416444 BFGS: 111 10:40:48 0.452955 0.393270 BFGS: 112 10:40:48 0.389629 0.368813 BFGS: 113 10:40:48 0.330094 0.342994 BFGS: 114 10:40:48 0.274575 0.315739 BFGS: 115 10:40:48 0.223333 0.286985 BFGS: 116 10:40:49 0.176662 0.256697 BFGS: 117 10:40:49 0.134890 0.224881 BFGS: 118 10:40:49 0.098379 0.191627 BFGS: 119 10:40:49 0.067494 0.157177 BFGS: 120 10:40:49 0.042560 0.124551 BFGS: 121 10:40:49 0.023768 0.090891 BFGS: 122 10:40:49 0.011027 0.057664 BFGS: 123 10:40:50 0.003762 0.028732 BFGS: 124 10:40:50 0.000762 0.009309 BFGS: 125 10:40:50 0.000251 0.004051 BFGS: 126 10:40:50 0.000082 0.001703 BFGS: 127 10:40:50 0.000030 0.000756 BFGS: 128 10:40:50 0.000011 0.000338 BFGS: 129 10:40:51 0.000004 0.000154 BFGS: 130 10:40:51 0.000002 0.000070 BFGS: 131 10:40:51 0.000001 0.000033 BFGS: 132 10:40:51 0.000000 0.000015 BFGS: 133 10:40:51 0.000000 0.000007 BFGS: 134 10:40:51 0.000000 0.000003 BFGS: 135 10:40:51 0.000000 0.000002 BFGS: 136 10:40:52 0.000000 0.000001 BFGS: 137 10:40:52 0.000000 0.000000 BFGS: 138 10:40:52 0.000000 0.000000 BFGS: 139 10:40:52 0.000000 0.000000 BFGS: 140 10:40:52 0.000000 0.000000 BFGS: 141 10:40:52 0.000000 0.000000 BFGS: 142 10:40:53 0.000000 0.000000 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