element(s): ['Mo', 'S'] AFLOW prototype label: A2B3_mP10_11_2e_3e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7347', '0.36879343', '0.70785488', '102.7153', '0.0095636536', '0.31331124', '0.62593492', '0.10710792', '0.80257625', '0.50647501', '0.15726137', '0.97148994', '0.51330638', '0.72588052'] model name: SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Mo', 'S', 'S', 'S'] representative atom coordinates = [[0.68668876 0.25 0.00956365] [0.89289208 0.25 0.62593492] [0.49352499 0.25 0.80257625] [0.02851006 0.25 0.15726137] [0.27411948 0.25 0.51330638]] spacegroup = 11 cell = [[6.1829, 0, 0], [0, 3.2213, 0], [1.922565981525, 0, 8.5204884916701]] ========================================= Step Time Energy fmax BFGS: 0 14:50:07 -39.120596 3.796004 BFGS: 1 14:50:07 -39.781341 2.758704 BFGS: 2 14:50:07 -40.381210 1.850382 BFGS: 3 14:50:07 -41.390187 1.704098 BFGS: 4 14:50:07 -41.887478 1.690243 BFGS: 5 14:50:07 -42.309236 1.745088 BFGS: 6 14:50:07 -42.632116 1.796502 BFGS: 7 14:50:07 -42.896961 1.813294 BFGS: 8 14:50:07 -43.128635 1.900253 BFGS: 9 14:50:07 -43.341771 2.006127 BFGS: 10 14:50:07 -43.544837 2.113064 BFGS: 11 14:50:07 -44.167268 2.327025 BFGS: 12 14:50:07 -44.389453 2.446705 BFGS: 13 14:50:07 -44.605960 2.550370 BFGS: 14 14:50:07 -44.818743 2.637323 BFGS: 15 14:50:07 -45.027306 2.702450 BFGS: 16 14:50:07 -45.229896 2.737702 BFGS: 17 14:50:07 -46.042216 2.379787 BFGS: 18 14:50:07 -46.241802 2.106528 BFGS: 19 14:50:07 -46.421473 1.829072 BFGS: 20 14:50:07 -46.580822 1.545714 BFGS: 21 14:50:07 -46.727070 1.252310 BFGS: 22 14:50:07 -46.863744 1.037080 BFGS: 23 14:50:07 -46.992989 1.192609 BFGS: 24 14:50:07 -47.116290 1.310898 BFGS: 25 14:50:07 -47.234595 1.391654 BFGS: 26 14:50:07 -47.348326 1.442338 BFGS: 27 14:50:07 -47.687658 1.383784 BFGS: 28 14:50:07 -47.794479 1.432978 BFGS: 29 14:50:07 -47.897395 1.460884 BFGS: 30 14:50:07 -47.996246 1.477296 BFGS: 31 14:50:07 -48.091241 1.490214 BFGS: 32 14:50:07 -48.182948 1.505847 BFGS: 33 14:50:07 -48.272174 1.563426 BFGS: 34 14:50:07 -48.359794 1.700893 BFGS: 35 14:50:07 -48.446596 1.829105 BFGS: 36 14:50:07 -48.533174 1.947387 BFGS: 37 14:50:07 -48.619892 2.053906 BFGS: 38 14:50:07 -48.706888 2.145618 BFGS: 39 14:50:07 -48.794119 2.218392 BFGS: 40 14:50:07 -48.881383 2.267351 BFGS: 41 14:50:07 -48.968329 2.287519 BFGS: 42 14:50:07 -49.054463 2.274954 BFGS: 43 14:50:07 -49.139189 2.228501 BFGS: 44 14:50:07 -49.221896 2.151992 BFGS: 45 14:50:07 -49.302098 2.055531 BFGS: 46 14:50:07 -49.379511 1.952703 BFGS: 47 14:50:07 -49.453957 1.851554 BFGS: 48 14:50:07 -49.525173 1.748711 BFGS: 49 14:50:07 -49.592928 1.639371 BFGS: 50 14:50:07 -49.657202 1.523842 BFGS: 51 14:50:07 -49.718078 1.403857 BFGS: 52 14:50:07 -49.775716 1.281264 BFGS: 53 14:50:07 -49.830410 1.157082 BFGS: 54 14:50:07 -49.882589 1.031234 BFGS: 55 14:50:07 -49.932666 0.903524 BFGS: 56 14:50:07 -49.980985 0.810079 BFGS: 57 14:50:07 -50.027830 0.846307 BFGS: 58 14:50:07 -50.073455 0.876059 BFGS: 59 14:50:07 -50.118098 0.898832 BFGS: 60 14:50:07 -50.161988 0.914151 BFGS: 61 14:50:07 -50.205334 0.921575 BFGS: 62 14:50:08 -50.248297 0.920713 BFGS: 63 14:50:08 -50.285782 0.961585 BFGS: 64 14:50:08 -50.331091 0.928094 BFGS: 65 14:50:08 -50.374175 0.892777 BFGS: 66 14:50:08 -50.415945 0.853034 BFGS: 67 14:50:08 -50.456388 0.808585 BFGS: 68 14:50:08 -50.495366 0.758908 BFGS: 69 14:50:08 -50.534491 0.682701 BFGS: 70 14:50:08 -50.569879 0.624527 BFGS: 71 14:50:08 -50.604660 0.551300 BFGS: 72 14:50:08 -50.638364 0.511449 BFGS: 73 14:50:08 -50.669646 0.450335 BFGS: 74 14:50:08 -50.695866 0.355366 BFGS: 75 14:50:08 -50.712780 0.229758 BFGS: 76 14:50:08 -50.718464 0.181954 BFGS: 77 14:50:08 -50.725943 0.137560 BFGS: 78 14:50:08 -50.730728 0.095351 BFGS: 79 14:50:08 -50.733024 0.077760 BFGS: 80 14:50:08 -50.733667 0.068473 BFGS: 81 14:50:08 -50.734432 0.060445 BFGS: 82 14:50:08 -50.735266 0.041198 BFGS: 83 14:50:08 -50.735766 0.046482 BFGS: 84 14:50:08 -50.736016 0.044454 BFGS: 85 14:50:08 -50.736176 0.033840 BFGS: 86 14:50:08 -50.736346 0.032582 BFGS: 87 14:50:08 -50.736511 0.030341 BFGS: 88 14:50:08 -50.736650 0.031620 BFGS: 89 14:50:08 -50.736765 0.024577 BFGS: 90 14:50:08 -50.736852 0.018742 BFGS: 91 14:50:08 -50.736902 0.016205 BFGS: 92 14:50:08 -50.736926 0.015580 BFGS: 93 14:50:08 -50.736937 0.010291 BFGS: 94 14:50:08 -50.736943 0.005522 BFGS: 95 14:50:08 -50.736944 0.003690 BFGS: 96 14:50:08 -50.736945 0.001646 BFGS: 97 14:50:08 -50.736945 0.000942 BFGS: 98 14:50:08 -50.736945 0.001011 BFGS: 99 14:50:08 -50.736945 0.001829 BFGS: 100 14:50:08 -50.736945 0.002265 BFGS: 101 14:50:08 -50.736946 0.002188 BFGS: 102 14:50:08 -50.736946 0.001479 BFGS: 103 14:50:08 -50.736946 0.000724 BFGS: 104 14:50:08 -50.736946 0.000857 BFGS: 105 14:50:08 -50.736946 0.000857 BFGS: 106 14:50:08 -50.736946 0.000814 BFGS: 107 14:50:08 -50.736947 0.000878 BFGS: 108 14:50:08 -50.736947 0.000823 BFGS: 109 14:50:08 -50.736947 0.000776 BFGS: 110 14:50:08 -50.736947 0.000861 BFGS: 111 14:50:08 -50.736948 0.000719 BFGS: 112 14:50:08 -50.736948 0.000413 BFGS: 113 14:50:08 -50.736948 0.000215 BFGS: 114 14:50:08 -50.736948 0.000100 BFGS: 115 14:50:08 -50.736948 0.000111 BFGS: 116 14:50:08 -50.736948 0.000098 BFGS: 117 14:50:08 -50.736948 0.000085 BFGS: 118 14:50:08 -50.736948 0.000052 BFGS: 119 14:50:08 -50.736948 0.000026 BFGS: 120 14:50:08 -50.736948 0.000015 BFGS: 121 14:50:08 -50.736948 0.000010 BFGS: 122 14:50:08 -50.736948 0.000010 BFGS: 123 14:50:09 -50.736948 0.000006 BFGS: 124 14:50:09 -50.736948 0.000003 BFGS: 125 14:50:09 -50.736948 0.000002 BFGS: 126 14:50:09 -50.736948 0.000002 BFGS: 127 14:50:09 -50.736948 0.000002 BFGS: 128 14:50:09 -50.736948 0.000001 BFGS: 129 14:50:09 -50.736948 0.000001 BFGS: 130 14:50:09 -50.736948 0.000001 BFGS: 131 14:50:09 -50.736948 0.000000 BFGS: 132 14:50:09 -50.736948 0.000000 BFGS: 133 14:50:09 -50.736948 0.000000 BFGS: 134 14:50:09 -50.736948 0.000000 BFGS: 135 14:50:09 -50.736948 0.000000 BFGS: 136 14:50:09 -50.736948 0.000000 BFGS: 137 14:50:09 -50.736948 0.000001 BFGS: 138 14:50:09 -50.736948 0.000000 BFGS: 139 14:50:09 -50.736948 0.000000 BFGS: 140 14:50:09 -50.736948 0.000000 BFGS: 141 14:50:09 -50.736948 0.000000 BFGS: 142 14:50:09 -50.736948 0.000000 BFGS: 143 14:50:09 -50.736948 0.000000 BFGS: 144 14:50:09 -50.736948 0.000000 BFGS: 145 14:50:09 -50.736948 0.000000 BFGS: 146 14:50:09 -50.736948 0.000000 BFGS: 147 14:50:09 -50.736948 0.000000 BFGS: 148 14:50:09 -50.736948 0.000000 BFGS: 149 14:50:09 -50.736948 0.000000 BFGS: 150 14:50:09 -50.736948 0.000000 BFGS: 151 14:50:09 -50.736948 0.000000 BFGS: 152 14:50:09 -50.736948 0.000000 Minimization converged after 152 steps. Maximum force component: 1.358500614517639e-09 eV/Angstrom Maximum stress component: 6.009514983283788e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.63726686 0.25 0.9740146 ] [0.36273314 0.75 0.0259854 ] [0.83585347 0.25 0.67407546] [0.16414653 0.75 0.32592454] [0.4599335 0.25 0.81661216] [0.5400665 0.75 0.18338784] [0.07189894 0.25 0.17216547] [0.92810106 0.75 0.82783453] [0.20367456 0.25 0.49287059] [0.79632544 0.75 0.50712941]] cellpar = Cell([[7.989668391477408, 1.0927567992498452e-16, 1.3335644548549772], [5.714123280595254e-17, 3.0268609056459086, -9.066824239610982e-18], [4.334252060580944, 1.27351723814064e-17, 9.18456537882411]]) forces = [[ 5.01728759e-10 7.83772262e-27 -9.35893419e-11] [-5.01728759e-10 -7.83772262e-27 9.35893419e-11] [ 3.62779269e-10 4.90630368e-27 7.06360256e-11] [-3.62779269e-10 -4.90630368e-27 -7.06360256e-11] [-1.00970669e-09 -1.07576104e-26 -7.23386059e-10] [ 1.00970669e-09 1.07576104e-26 7.23386059e-10] [-1.35850061e-09 -1.80252024e-26 -3.27671425e-10] [ 1.35850061e-09 1.80252024e-26 3.27671425e-10] [ 9.55755021e-10 9.68265039e-27 7.75652440e-10] [-9.55755021e-10 -9.68265039e-27 -7.75652440e-10]] stress = [-6.00951498e-11 -2.54459669e-11 -2.85433284e-11 5.99878108e-28 -1.93944111e-11 1.21871992e-27] energy per atom = -5.073694773786281 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0