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 15:40:48 -39.120596 3.7960 BFGS: 1 15:40:48 -39.781341 2.7587 BFGS: 2 15:40:48 -40.381210 1.8504 BFGS: 3 15:40:48 -41.390187 1.7041 BFGS: 4 15:40:48 -41.887478 1.6902 BFGS: 5 15:40:48 -42.309236 1.7451 BFGS: 6 15:40:48 -42.632116 1.7965 BFGS: 7 15:40:48 -42.896961 1.8133 BFGS: 8 15:40:48 -43.128635 1.9003 BFGS: 9 15:40:48 -43.341771 2.0061 BFGS: 10 15:40:48 -43.544837 2.1131 BFGS: 11 15:40:48 -44.167268 2.3270 BFGS: 12 15:40:48 -44.389453 2.4467 BFGS: 13 15:40:48 -44.605960 2.5504 BFGS: 14 15:40:48 -44.818743 2.6373 BFGS: 15 15:40:48 -45.027306 2.7024 BFGS: 16 15:40:48 -45.229896 2.7377 BFGS: 17 15:40:48 -46.042216 2.3798 BFGS: 18 15:40:48 -46.241802 2.1065 BFGS: 19 15:40:48 -46.421473 1.8291 BFGS: 20 15:40:48 -46.580822 1.5457 BFGS: 21 15:40:48 -46.727070 1.2523 BFGS: 22 15:40:48 -46.863744 1.0371 BFGS: 23 15:40:48 -46.992989 1.1926 BFGS: 24 15:40:48 -47.116290 1.3109 BFGS: 25 15:40:48 -47.234595 1.3917 BFGS: 26 15:40:48 -47.348326 1.4423 BFGS: 27 15:40:48 -47.687658 1.3838 BFGS: 28 15:40:48 -47.794479 1.4330 BFGS: 29 15:40:48 -47.897395 1.4609 BFGS: 30 15:40:48 -47.996246 1.4773 BFGS: 31 15:40:48 -48.091241 1.4902 BFGS: 32 15:40:48 -48.182948 1.5058 BFGS: 33 15:40:48 -48.272174 1.5634 BFGS: 34 15:40:48 -48.359794 1.7009 BFGS: 35 15:40:48 -48.446596 1.8291 BFGS: 36 15:40:48 -48.533174 1.9474 BFGS: 37 15:40:48 -48.619892 2.0539 BFGS: 38 15:40:48 -48.706888 2.1456 BFGS: 39 15:40:48 -48.794119 2.2184 BFGS: 40 15:40:48 -48.881383 2.2674 BFGS: 41 15:40:48 -48.968329 2.2875 BFGS: 42 15:40:48 -49.054463 2.2750 BFGS: 43 15:40:48 -49.139189 2.2285 BFGS: 44 15:40:48 -49.221896 2.1520 BFGS: 45 15:40:48 -49.302098 2.0555 BFGS: 46 15:40:48 -49.379511 1.9527 BFGS: 47 15:40:48 -49.453957 1.8516 BFGS: 48 15:40:48 -49.525173 1.7487 BFGS: 49 15:40:48 -49.592928 1.6394 BFGS: 50 15:40:48 -49.657202 1.5238 BFGS: 51 15:40:48 -49.718078 1.4039 BFGS: 52 15:40:48 -49.775716 1.2813 BFGS: 53 15:40:48 -49.830410 1.1571 BFGS: 54 15:40:48 -49.882589 1.0312 BFGS: 55 15:40:48 -49.932666 0.9035 BFGS: 56 15:40:48 -49.980985 0.8101 BFGS: 57 15:40:48 -50.027830 0.8463 BFGS: 58 15:40:48 -50.073455 0.8761 BFGS: 59 15:40:48 -50.118098 0.8988 BFGS: 60 15:40:48 -50.161988 0.9142 BFGS: 61 15:40:48 -50.205334 0.9216 BFGS: 62 15:40:48 -50.248297 0.9207 BFGS: 63 15:40:48 -50.285782 0.9616 BFGS: 64 15:40:48 -50.331091 0.9281 BFGS: 65 15:40:48 -50.374175 0.8928 BFGS: 66 15:40:48 -50.415945 0.8530 BFGS: 67 15:40:48 -50.456388 0.8086 BFGS: 68 15:40:48 -50.495366 0.7589 BFGS: 69 15:40:48 -50.534491 0.6827 BFGS: 70 15:40:48 -50.569879 0.6245 BFGS: 71 15:40:48 -50.604660 0.5513 BFGS: 72 15:40:48 -50.638364 0.5114 BFGS: 73 15:40:48 -50.669646 0.4503 BFGS: 74 15:40:48 -50.695866 0.3554 BFGS: 75 15:40:48 -50.712780 0.2298 BFGS: 76 15:40:48 -50.718464 0.1820 BFGS: 77 15:40:48 -50.725943 0.1376 BFGS: 78 15:40:48 -50.730728 0.0954 BFGS: 79 15:40:48 -50.733024 0.0778 BFGS: 80 15:40:48 -50.733667 0.0685 BFGS: 81 15:40:48 -50.734432 0.0604 BFGS: 82 15:40:48 -50.735266 0.0412 BFGS: 83 15:40:48 -50.735766 0.0465 BFGS: 84 15:40:48 -50.736016 0.0445 BFGS: 85 15:40:48 -50.736176 0.0338 BFGS: 86 15:40:48 -50.736346 0.0326 BFGS: 87 15:40:48 -50.736511 0.0303 BFGS: 88 15:40:48 -50.736650 0.0316 BFGS: 89 15:40:48 -50.736765 0.0246 BFGS: 90 15:40:48 -50.736852 0.0187 BFGS: 91 15:40:48 -50.736902 0.0162 BFGS: 92 15:40:48 -50.736926 0.0156 BFGS: 93 15:40:48 -50.736937 0.0103 BFGS: 94 15:40:48 -50.736943 0.0055 BFGS: 95 15:40:48 -50.736944 0.0037 BFGS: 96 15:40:48 -50.736945 0.0016 BFGS: 97 15:40:48 -50.736945 0.0009 BFGS: 98 15:40:48 -50.736945 0.0010 BFGS: 99 15:40:48 -50.736945 0.0018 BFGS: 100 15:40:48 -50.736945 0.0023 BFGS: 101 15:40:48 -50.736946 0.0022 BFGS: 102 15:40:48 -50.736946 0.0015 BFGS: 103 15:40:48 -50.736946 0.0007 BFGS: 104 15:40:48 -50.736946 0.0009 BFGS: 105 15:40:48 -50.736946 0.0009 BFGS: 106 15:40:48 -50.736946 0.0008 BFGS: 107 15:40:48 -50.736947 0.0009 BFGS: 108 15:40:48 -50.736947 0.0008 BFGS: 109 15:40:48 -50.736947 0.0008 BFGS: 110 15:40:48 -50.736947 0.0009 BFGS: 111 15:40:48 -50.736948 0.0007 BFGS: 112 15:40:48 -50.736948 0.0004 BFGS: 113 15:40:48 -50.736948 0.0002 BFGS: 114 15:40:48 -50.736948 0.0001 BFGS: 115 15:40:48 -50.736948 0.0001 BFGS: 116 15:40:48 -50.736948 0.0001 BFGS: 117 15:40:48 -50.736948 0.0001 BFGS: 118 15:40:48 -50.736948 0.0001 BFGS: 119 15:40:48 -50.736948 0.0000 BFGS: 120 15:40:48 -50.736948 0.0000 BFGS: 121 15:40:48 -50.736948 0.0000 BFGS: 122 15:40:48 -50.736948 0.0000 BFGS: 123 15:40:48 -50.736948 0.0000 BFGS: 124 15:40:48 -50.736948 0.0000 BFGS: 125 15:40:48 -50.736948 0.0000 BFGS: 126 15:40:48 -50.736948 0.0000 BFGS: 127 15:40:48 -50.736948 0.0000 BFGS: 128 15:40:48 -50.736948 0.0000 BFGS: 129 15:40:48 -50.736948 0.0000 BFGS: 130 15:40:48 -50.736948 0.0000 BFGS: 131 15:40:48 -50.736948 0.0000 BFGS: 132 15:40:48 -50.736948 0.0000 BFGS: 133 15:40:48 -50.736948 0.0000 BFGS: 134 15:40:48 -50.736948 0.0000 BFGS: 135 15:40:48 -50.736948 0.0000 BFGS: 136 15:40:48 -50.736948 0.0000 BFGS: 137 15:40:48 -50.736948 0.0000 BFGS: 138 15:40:48 -50.736948 0.0000 BFGS: 139 15:40:48 -50.736948 0.0000 BFGS: 140 15:40:48 -50.736948 0.0000 BFGS: 141 15:40:48 -50.736948 0.0000 BFGS: 142 15:40:48 -50.736948 0.0000 BFGS: 143 15:40:48 -50.736948 0.0000 BFGS: 144 15:40:48 -50.736948 0.0000 BFGS: 145 15:40:48 -50.736948 0.0000 BFGS: 146 15:40:48 -50.736948 0.0000 BFGS: 147 15:40:48 -50.736948 0.0000 BFGS: 148 15:40:48 -50.736948 0.0000 BFGS: 149 15:40:48 -50.736948 0.0000 BFGS: 150 15:40:48 -50.736948 0.0000 BFGS: 151 15:40:48 -50.736948 0.0000 BFGS: 152 15:40:48 -50.736948 0.0000 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