element(s): ['B'] AFLOW prototype label: A_hR15_166_ac2h Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8081228', '2.0673177', '0.86537159', '0.69320346', '0.1989522', '0.49400341', '0.16933466'] model name: Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.86537159] [0.16475042 0.83524958 0.52845304] [0.10822292 0.89177708 0.38578049]] spacegroup = 166 cell = [[5.8081, 0, 0], [-2.90405, 5.0299621477204, 0], [0, 0, 12.0072]] ========================================= Step Time Energy fmax BFGS: 0 15:58:20 -234.972520 5.467867 BFGS: 1 15:58:20 -237.623832 0.790866 BFGS: 2 15:58:21 -237.744674 0.304960 BFGS: 3 15:58:22 -237.796244 0.134126 BFGS: 4 15:58:22 -237.801523 0.062639 BFGS: 5 15:58:23 -237.802442 0.063028 BFGS: 6 15:58:23 -237.802799 0.072491 BFGS: 7 15:58:23 -237.803044 0.077942 BFGS: 8 15:58:23 -237.803315 0.080821 BFGS: 9 15:58:23 -237.803789 0.082164 BFGS: 10 15:58:24 -237.804793 0.081370 BFGS: 11 15:58:24 -237.806973 0.075961 BFGS: 12 15:58:25 -237.809338 0.088979 BFGS: 13 15:58:26 -237.811939 0.095358 BFGS: 14 15:58:27 -237.814655 0.095053 BFGS: 15 15:58:27 -237.817353 0.089765 BFGS: 16 15:58:27 -237.819902 0.080622 BFGS: 17 15:58:28 -237.822180 0.068410 BFGS: 18 15:58:28 -237.824079 0.053664 BFGS: 19 15:58:28 -237.825502 0.036678 BFGS: 20 15:58:29 -237.826358 0.017397 BFGS: 21 15:58:29 -237.826567 0.011902 BFGS: 22 15:58:29 -237.826576 0.011875 BFGS: 23 15:58:30 -237.826600 0.011686 BFGS: 24 15:58:30 -237.826613 0.011382 BFGS: 25 15:58:30 -237.826672 0.010123 BFGS: 26 15:58:31 -237.826739 0.011997 BFGS: 27 15:58:31 -237.826805 0.008822 BFGS: 28 15:58:32 -237.826828 0.003598 BFGS: 29 15:58:33 -237.826833 0.001171 BFGS: 30 15:58:33 -237.826834 0.000705 BFGS: 31 15:58:34 -237.826834 0.000386 BFGS: 32 15:58:34 -237.826834 0.000124 BFGS: 33 15:58:35 -237.826834 0.000024 BFGS: 34 15:58:35 -237.826834 0.000007 BFGS: 35 15:58:35 -237.826834 0.000002 BFGS: 36 15:58:35 -237.826834 0.000000 BFGS: 37 15:58:35 -237.826834 0.000000 BFGS: 38 15:58:35 -237.826834 0.000000 Minimization converged after 38 steps. Maximum force component: 2.9094291464349397e-09 eV/Angstrom Maximum stress component: 1.4249179431062393e-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', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[8.90207619e-33 2.91029414e-33 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 3.18315400e-32 8.61532911e-01] [0.00000000e+00 8.82887777e-17 1.38467089e-01] [6.66666667e-01 3.33333333e-01 1.94866245e-01] [6.66666667e-01 3.33333333e-01 4.71800422e-01] [3.33333333e-01 6.66666667e-01 5.28199578e-01] [3.33333333e-01 6.66666667e-01 8.05133755e-01] [1.63252200e-01 8.36747800e-01 5.26469395e-01] [1.63252200e-01 3.26504399e-01 5.26469395e-01] [6.73495601e-01 8.36747800e-01 5.26469395e-01] [8.36747800e-01 1.63252200e-01 4.73530605e-01] [3.26504399e-01 1.63252200e-01 4.73530605e-01] [8.36747800e-01 6.73495601e-01 4.73530605e-01] [8.29918866e-01 1.70081134e-01 8.59802729e-01] [8.29918866e-01 6.59837732e-01 8.59802729e-01] [3.40162268e-01 1.70081134e-01 8.59802729e-01] [5.03414467e-01 4.96585533e-01 8.06863938e-01] [9.93171066e-01 4.96585533e-01 8.06863938e-01] [5.03414467e-01 6.82893418e-03 8.06863938e-01] [4.96585533e-01 5.03414467e-01 1.93136062e-01] [4.96585533e-01 9.93171066e-01 1.93136062e-01] [6.82893418e-03 5.03414467e-01 1.93136062e-01] [1.70081134e-01 8.29918866e-01 1.40197271e-01] [6.59837732e-01 8.29918866e-01 1.40197271e-01] [1.70081134e-01 3.40162268e-01 1.40197271e-01] [1.02628870e-01 8.97371130e-01 3.85261207e-01] [1.02628870e-01 2.05257741e-01 3.85261207e-01] [7.94742259e-01 8.97371130e-01 3.85261207e-01] [8.97371130e-01 1.02628870e-01 6.14738793e-01] [2.05257741e-01 1.02628870e-01 6.14738793e-01] [8.97371130e-01 7.94742259e-01 6.14738793e-01] [7.69295537e-01 2.30704463e-01 7.18594540e-01] [7.69295537e-01 5.38591074e-01 7.18594540e-01] [4.61408926e-01 2.30704463e-01 7.18594540e-01] [5.64037796e-01 4.35962204e-01 9.48072126e-01] [8.71924408e-01 4.35962204e-01 9.48072126e-01] [5.64037796e-01 1.28075592e-01 9.48072126e-01] [4.35962204e-01 5.64037796e-01 5.19278735e-02] [4.35962204e-01 8.71924408e-01 5.19278735e-02] [1.28075592e-01 5.64037796e-01 5.19278735e-02] [2.30704463e-01 7.69295537e-01 2.81405460e-01] [5.38591074e-01 7.69295537e-01 2.81405460e-01] [2.30704463e-01 4.61408926e-01 2.81405460e-01]] cellpar = Cell([[5.828358450485707, 1.7402750148063757e-19, 3.0070580504644455e-33], [-2.9141792252428536, 5.047506480482329, 6.287745668330197e-33], [6.219185411188104e-33, -1.6804111999330404e-31, 11.854477637726093]]) forces = [[ 8.98000805e-33 1.72820336e-33 -2.59764832e-30] [ 2.99333602e-33 1.72820336e-33 -5.19529664e-31] [ 8.98000805e-33 1.72820336e-33 -2.07811866e-30] [-1.27715670e-30 -4.42420059e-31 -3.82929096e-10] [ 5.42791598e-31 -8.84840118e-31 3.82929096e-10] [ 5.74720515e-31 -1.10605015e-31 -3.82929096e-10] [ 5.10862680e-31 -8.84840118e-31 3.82929096e-10] [ 5.10862680e-31 5.42814591e-42 -3.82929096e-10] [-1.27715670e-31 8.84840118e-31 3.82929096e-10] [ 2.51963955e-09 -1.45471457e-09 5.34607062e-10] [ 3.56671372e-25 2.90942915e-09 5.34607062e-10] [-2.51963955e-09 -1.45471457e-09 5.34607062e-10] [-2.51963955e-09 1.45471457e-09 -5.34607062e-10] [ 2.51963955e-09 1.45471457e-09 -5.34607062e-10] [-8.47038275e-25 -2.90942915e-09 -5.34607062e-10] [ 2.51963955e-09 -1.45471457e-09 5.34607062e-10] [ 6.57990442e-25 2.90942915e-09 5.34607062e-10] [-2.51963955e-09 -1.45471457e-09 5.34607062e-10] [-2.51963955e-09 1.45471457e-09 -5.34607062e-10] [ 2.51963955e-09 1.45471457e-09 -5.34607062e-10] [-3.56671372e-25 -2.90942915e-09 -5.34607062e-10] [ 2.51963955e-09 -1.45471457e-09 5.34607062e-10] [-5.69189341e-26 2.90942915e-09 5.34607062e-10] [-2.51963955e-09 -1.45471457e-09 5.34607062e-10] [-2.51963955e-09 1.45471457e-09 -5.34607062e-10] [ 2.51963955e-09 1.45471457e-09 -5.34607062e-10] [ 2.63714087e-25 -2.90942915e-09 -5.34607062e-10] [ 1.90937401e-10 -1.10237760e-10 -1.84011050e-09] [-2.77238549e-26 2.20475519e-10 -1.84011050e-09] [-1.90937401e-10 -1.10237760e-10 -1.84011050e-09] [-1.90937401e-10 1.10237760e-10 1.84011050e-09] [ 1.90937401e-10 1.10237760e-10 1.84011050e-09] [-4.28073752e-26 -2.20475519e-10 1.84011050e-09] [ 1.90937401e-10 -1.10237760e-10 -1.84011050e-09] [-2.77238549e-26 2.20475519e-10 -1.84011050e-09] [-1.90937401e-10 -1.10237760e-10 -1.84011050e-09] [-1.90937401e-10 1.10237760e-10 1.84011050e-09] [ 1.90937401e-10 1.10237760e-10 1.84011050e-09] [-4.28073752e-26 -2.20475519e-10 1.84011050e-09] [ 1.90937401e-10 -1.10237760e-10 -1.84011050e-09] [-3.95393444e-26 2.20475519e-10 -1.84011050e-09] [-1.90937401e-10 -1.10237760e-10 -1.84011050e-09] [-1.90937401e-10 1.10237760e-10 1.84011050e-09] [ 1.90937401e-10 1.10237760e-10 1.84011050e-09] [ 4.65562967e-26 -2.20475519e-10 1.84011050e-09]] stress = [-2.87441586e-11 -2.87441586e-11 -1.42491794e-10 -5.85947367e-33 -1.01489061e-32 7.83980484e-27] energy per atom = -5.285040756562783 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0