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_2011pot2_ZrB__MO_728716510644_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 14:53:45 -189.170022 2.781447 BFGS: 1 14:53:46 -191.026487 1.673759 BFGS: 2 14:53:46 -192.311017 0.756707 BFGS: 3 14:53:46 -192.479221 0.681997 BFGS: 4 14:53:46 -192.533514 0.694199 BFGS: 5 14:53:46 -192.573214 0.708110 BFGS: 6 14:53:46 -192.599445 0.695702 BFGS: 7 14:53:46 -192.636155 0.659075 BFGS: 8 14:53:47 -192.669950 0.617647 BFGS: 9 14:53:47 -192.702758 0.576829 BFGS: 10 14:53:47 -192.735189 0.538349 BFGS: 11 14:53:47 -192.767402 0.502476 BFGS: 12 14:53:47 -192.799338 0.469029 BFGS: 13 14:53:47 -192.830832 0.437736 BFGS: 14 14:53:47 -192.861665 0.408334 BFGS: 15 14:53:47 -192.891594 0.380597 BFGS: 16 14:53:47 -192.920366 0.354331 BFGS: 17 14:53:48 -192.947738 0.329372 BFGS: 18 14:53:48 -192.973477 0.305585 BFGS: 19 14:53:48 -192.997374 0.282853 BFGS: 20 14:53:48 -193.019244 0.261083 BFGS: 21 14:53:48 -193.038930 0.240196 BFGS: 22 14:53:48 -193.056305 0.220135 BFGS: 23 14:53:48 -193.071276 0.200855 BFGS: 24 14:53:48 -193.083782 0.182334 BFGS: 25 14:53:48 -193.093800 0.164574 BFGS: 26 14:53:48 -193.101359 0.147611 BFGS: 27 14:53:49 -193.106571 0.131552 BFGS: 28 14:53:49 -193.109726 0.144420 BFGS: 29 14:53:49 -193.111465 0.152769 BFGS: 30 14:53:49 -193.113779 0.157492 BFGS: 31 14:53:49 -193.118927 0.160194 BFGS: 32 14:53:49 -193.125898 0.158888 BFGS: 33 14:53:49 -193.134551 0.154449 BFGS: 34 14:53:49 -193.144533 0.147744 BFGS: 35 14:53:49 -193.155460 0.147036 BFGS: 36 14:53:49 -193.166974 0.156343 BFGS: 37 14:53:49 -193.178771 0.162070 BFGS: 38 14:53:49 -193.190589 0.164539 BFGS: 39 14:53:49 -193.202214 0.164072 BFGS: 40 14:53:49 -193.213464 0.160976 BFGS: 41 14:53:50 -193.224189 0.155530 BFGS: 42 14:53:50 -193.234262 0.147981 BFGS: 43 14:53:50 -193.243576 0.138542 BFGS: 44 14:53:50 -193.252038 0.127393 BFGS: 45 14:53:50 -193.259569 0.114675 BFGS: 46 14:53:50 -193.266100 0.100494 BFGS: 47 14:53:50 -193.271570 0.084912 BFGS: 48 14:53:50 -193.275920 0.067933 BFGS: 49 14:53:50 -193.279099 0.049465 BFGS: 50 14:53:50 -193.281051 0.029197 BFGS: 51 14:53:50 -193.281708 0.008039 BFGS: 52 14:53:50 -193.281742 0.005542 BFGS: 53 14:53:50 -193.281792 0.000514 BFGS: 54 14:53:50 -193.281792 0.000282 BFGS: 55 14:53:50 -193.281792 0.000115 BFGS: 56 14:53:50 -193.281792 0.000027 BFGS: 57 14:53:50 -193.281792 0.000011 BFGS: 58 14:53:50 -193.281792 0.000005 BFGS: 59 14:53:50 -193.281792 0.000002 BFGS: 60 14:53:51 -193.281792 0.000000 BFGS: 61 14:53:51 -193.281792 0.000000 BFGS: 62 14:53:51 -193.281792 0.000000 Minimization converged after 62 steps. Maximum force component: 3.3253504274700217e-09 eV/Angstrom Maximum stress component: 1.0654921796794182e-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([[4.8786741162233564, 1.5214085417507783e-17, 2.27095381737639e-16], [-2.439337058111678, 4.225055721435022, 4.56176917793285e-16], [1.1424610613310858e-16, 2.0567122902951068e-15, 13.367453823960068]]) forces = [[ 2.87983795e-09 -1.66267521e-09 -3.05493815e-10] [ 1.79211422e-25 3.32535043e-09 -3.05493815e-10] [-2.87983795e-09 -1.66267521e-09 -3.05493815e-10] [-2.87983795e-09 1.66267521e-09 3.05493815e-10] [ 2.87983795e-09 1.66267521e-09 3.05493815e-10] [-1.79211422e-25 -3.32535043e-09 3.05493815e-10] [ 2.87983795e-09 -1.66267521e-09 -3.05493815e-10] [ 1.79211422e-25 3.32535043e-09 -3.05493815e-10] [-2.87983795e-09 -1.66267521e-09 -3.05493815e-10] [-2.87983795e-09 1.66267521e-09 3.05493815e-10] [ 2.87983795e-09 1.66267521e-09 3.05493815e-10] [-1.79211422e-25 -3.32535043e-09 3.05493815e-10] [ 2.87983795e-09 -1.66267521e-09 -3.05493815e-10] [ 1.79211422e-25 3.32535043e-09 -3.05493815e-10] [-2.87983795e-09 -1.66267521e-09 -3.05493815e-10] [-2.87983795e-09 1.66267521e-09 3.05493815e-10] [ 2.87983795e-09 1.66267521e-09 3.05493815e-10] [-1.79211422e-25 -3.32535043e-09 3.05493815e-10] [-1.73059189e-09 9.99157693e-10 2.09460579e-10] [ 3.20669455e-25 -1.99831539e-09 2.09460579e-10] [ 1.73059189e-09 9.99157693e-10 2.09460579e-10] [ 1.73059189e-09 -9.99157693e-10 -2.09460579e-10] [-1.73059189e-09 -9.99157693e-10 -2.09460579e-10] [-3.20669455e-25 1.99831539e-09 -2.09460579e-10] [-1.73059189e-09 9.99157693e-10 2.09460579e-10] [ 3.20669455e-25 -1.99831539e-09 2.09460579e-10] [ 1.73059189e-09 9.99157693e-10 2.09460579e-10] [ 1.73059189e-09 -9.99157693e-10 -2.09460579e-10] [-1.73059189e-09 -9.99157693e-10 -2.09460579e-10] [-5.72890995e-25 1.99831539e-09 -2.09460579e-10] [-1.73059189e-09 9.99157693e-10 2.09460579e-10] [ 1.13874302e-25 -1.99831539e-09 2.09460579e-10] [ 1.73059189e-09 9.99157693e-10 2.09460579e-10] [ 1.73059189e-09 -9.99157693e-10 -2.09460579e-10] [-1.73059189e-09 -9.99157693e-10 -2.09460579e-10] [-1.13874302e-25 1.99831539e-09 -2.09460579e-10]] stress = [ 1.06549218e-10 1.06549218e-10 -4.15621257e-11 -2.72711914e-26 -4.68549823e-27 6.47344601e-27] energy per atom = -5.368938669998926 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0