element(s): ['B'] AFLOW prototype label: A_hR12_166_2h Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8988308', '2.5607033', '0.98974191', '0.34592194', '0.77898512', '0.36935047'] model name: Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B'] representative atom coordinates = [[0.54793999 0.45206001 0.94180192] [0.13654488 0.86345512 0.14244024]] spacegroup = 166 cell = [[4.8988, 0, 0], [-2.4494, 4.2424852480592, 0], [0, 0, 12.5445]] ========================================= Step Time Energy fmax BFGS: 0 15:47:59 -189.170022 2.7814 BFGS: 1 15:47:59 -191.026487 1.6738 BFGS: 2 15:47:59 -192.311017 0.7567 BFGS: 3 15:47:59 -192.479221 0.6820 BFGS: 4 15:47:59 -192.533514 0.6942 BFGS: 5 15:48:00 -192.573214 0.7081 BFGS: 6 15:48:00 -192.599445 0.6957 BFGS: 7 15:48:00 -192.636155 0.6591 BFGS: 8 15:48:00 -192.669950 0.6176 BFGS: 9 15:48:00 -192.702758 0.5768 BFGS: 10 15:48:00 -192.735189 0.5383 BFGS: 11 15:48:00 -192.767402 0.5025 BFGS: 12 15:48:00 -192.799338 0.4690 BFGS: 13 15:48:00 -192.830832 0.4377 BFGS: 14 15:48:00 -192.861665 0.4083 BFGS: 15 15:48:00 -192.891594 0.3806 BFGS: 16 15:48:00 -192.920366 0.3543 BFGS: 17 15:48:00 -192.947738 0.3294 BFGS: 18 15:48:00 -192.973477 0.3056 BFGS: 19 15:48:00 -192.997374 0.2829 BFGS: 20 15:48:00 -193.019244 0.2611 BFGS: 21 15:48:00 -193.038930 0.2402 BFGS: 22 15:48:00 -193.056305 0.2201 BFGS: 23 15:48:00 -193.071276 0.2009 BFGS: 24 15:48:00 -193.083782 0.1823 BFGS: 25 15:48:00 -193.093800 0.1646 BFGS: 26 15:48:00 -193.101359 0.1476 BFGS: 27 15:48:00 -193.106571 0.1316 BFGS: 28 15:48:00 -193.109726 0.1444 BFGS: 29 15:48:00 -193.111465 0.1528 BFGS: 30 15:48:00 -193.113779 0.1575 BFGS: 31 15:48:00 -193.118927 0.1602 BFGS: 32 15:48:00 -193.125898 0.1589 BFGS: 33 15:48:00 -193.134551 0.1544 BFGS: 34 15:48:01 -193.144533 0.1477 BFGS: 35 15:48:01 -193.155460 0.1470 BFGS: 36 15:48:01 -193.166974 0.1563 BFGS: 37 15:48:01 -193.178771 0.1621 BFGS: 38 15:48:01 -193.190589 0.1645 BFGS: 39 15:48:01 -193.202214 0.1641 BFGS: 40 15:48:01 -193.213464 0.1610 BFGS: 41 15:48:01 -193.224189 0.1555 BFGS: 42 15:48:01 -193.234262 0.1480 BFGS: 43 15:48:01 -193.243576 0.1385 BFGS: 44 15:48:01 -193.252038 0.1274 BFGS: 45 15:48:01 -193.259569 0.1147 BFGS: 46 15:48:01 -193.266100 0.1005 BFGS: 47 15:48:01 -193.271570 0.0849 BFGS: 48 15:48:01 -193.275920 0.0679 BFGS: 49 15:48:01 -193.279099 0.0495 BFGS: 50 15:48:01 -193.281051 0.0292 BFGS: 51 15:48:01 -193.281708 0.0080 BFGS: 52 15:48:01 -193.281742 0.0055 BFGS: 53 15:48:01 -193.281792 0.0005 BFGS: 54 15:48:01 -193.281792 0.0003 BFGS: 55 15:48:01 -193.281792 0.0001 BFGS: 56 15:48:01 -193.281792 0.0000 BFGS: 57 15:48:01 -193.281792 0.0000 BFGS: 58 15:48:01 -193.281792 0.0000 BFGS: 59 15:48:01 -193.281792 0.0000 BFGS: 60 15:48:01 -193.281792 0.0000 BFGS: 61 15:48:01 -193.281792 0.0000 BFGS: 62 15:48:01 -193.281792 0.0000 Minimization converged after 62 steps. Maximum force component: 3.3253620628242695e-09 eV/Angstrom Maximum stress component: 1.0655142560963499e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.54159201 0.45840799 0.9367769 ] [0.54159201 0.08318403 0.9367769 ] [0.91681597 0.45840799 0.9367769 ] [0.45840799 0.54159201 0.0632231 ] [0.08318403 0.54159201 0.0632231 ] [0.45840799 0.91681597 0.0632231 ] [0.20825868 0.79174132 0.27011024] [0.20825868 0.41651736 0.27011024] [0.58348264 0.79174132 0.27011024] [0.12507465 0.87492535 0.39655643] [0.74985069 0.87492535 0.39655643] [0.12507465 0.25014931 0.39655643] [0.87492535 0.12507465 0.60344357] [0.87492535 0.74985069 0.60344357] [0.25014931 0.12507465 0.60344357] [0.79174132 0.20825868 0.72988976] [0.41651736 0.20825868 0.72988976] [0.79174132 0.58348264 0.72988976] [0.12732719 0.87267281 0.14178305] [0.12732719 0.25465439 0.14178305] [0.74534561 0.87267281 0.14178305] [0.87267281 0.12732719 0.85821695] [0.25465439 0.12732719 0.85821695] [0.87267281 0.74534561 0.85821695] [0.79399386 0.20600614 0.47511639] [0.79399386 0.58798772 0.47511639] [0.41201228 0.20600614 0.47511639] [0.53933947 0.46066053 0.19155028] [0.92132105 0.46066053 0.19155028] [0.53933947 0.07867895 0.19155028] [0.46066053 0.53933947 0.80844972] [0.46066053 0.92132105 0.80844972] [0.07867895 0.53933947 0.80844972] [0.20600614 0.79399386 0.52488361] [0.58798772 0.79399386 0.52488361] [0.20600614 0.41201228 0.52488361]] cellpar = Cell([[4.878674116223359, 9.858446296980862e-18, 2.270953817376373e-16], [-2.439337058111679, 4.225055721435027, 4.561769177932837e-16], [1.142461061331113e-16, 2.0567122902951115e-15, 13.367453823960068]]) forces = [[ 2.87984802e-09 -1.66268103e-09 -3.05502364e-10] [ 8.43010189e-25 3.32536206e-09 -3.05502364e-10] [-2.87984802e-09 -1.66268103e-09 -3.05502364e-10] [-2.87984802e-09 1.66268103e-09 3.05502364e-10] [ 2.87984802e-09 1.66268103e-09 3.05502364e-10] [-1.09523173e-24 -3.32536206e-09 3.05502364e-10] [ 2.87984802e-09 -1.66268103e-09 -3.05502364e-10] [ 5.90788649e-25 3.32536206e-09 -3.05502364e-10] [-2.87984802e-09 -1.66268103e-09 -3.05502364e-10] [-2.87984802e-09 1.66268103e-09 3.05502364e-10] [ 2.87984802e-09 1.66268103e-09 3.05502364e-10] [-1.00437895e-24 -3.32536206e-09 3.05502364e-10] [ 2.87984802e-09 -1.66268103e-09 -3.05502364e-10] [ 4.29419883e-25 3.32536206e-09 -3.05502364e-10] [-2.87984802e-09 -1.66268103e-09 -3.05502364e-10] [-2.87984802e-09 1.66268103e-09 3.05502364e-10] [ 2.87984802e-09 1.66268103e-09 3.05502364e-10] [-1.77198342e-25 -3.32536206e-09 3.05502364e-10] [-1.73059099e-09 9.99157173e-10 2.09464368e-10] [-4.50581325e-25 -1.99831435e-09 2.09464368e-10] [ 1.73059099e-09 9.99157173e-10 2.09464368e-10] [ 1.73059099e-09 -9.99157173e-10 -2.09464368e-10] [-1.73059099e-09 -9.99157173e-10 -2.09464368e-10] [ 7.02802865e-25 1.99831435e-09 -2.09464368e-10] [-1.73059099e-09 9.99157173e-10 2.09464368e-10] [-7.02802865e-25 -1.99831435e-09 2.09464368e-10] [ 1.73059099e-09 9.99157173e-10 2.09464368e-10] [ 1.73059099e-09 -9.99157173e-10 -2.09464368e-10] [-1.73059099e-09 -9.99157173e-10 -2.09464368e-10] [ 4.50581325e-25 1.99831435e-09 -2.09464368e-10] [-1.73059099e-09 9.99157173e-10 2.09464368e-10] [-2.43786172e-25 -1.99831435e-09 2.09464368e-10] [ 1.73059099e-09 9.99157173e-10 2.09464368e-10] [ 1.73059099e-09 -9.99157173e-10 -2.09464368e-10] [-1.73059099e-09 -9.99157173e-10 -2.09464368e-10] [-8.43536842e-27 1.99831435e-09 -2.09464368e-10]] stress = [ 1.06551426e-10 1.06551426e-10 -4.15607862e-11 -2.72711805e-26 -4.68539544e-27 -6.61292383e-26] energy per atom = -5.368938669998932 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0