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: Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 ==== 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 14:53:43 -196.342690 4.295263 BFGS: 1 14:53:43 -200.340877 2.398040 BFGS: 2 14:53:43 -201.465173 1.967533 BFGS: 3 14:53:43 -201.872081 1.224447 BFGS: 4 14:53:43 -201.945713 1.215203 BFGS: 5 14:53:43 -202.055339 1.156249 BFGS: 6 14:53:43 -202.147215 1.083257 BFGS: 7 14:53:43 -202.235026 1.002971 BFGS: 8 14:53:43 -202.320177 0.918044 BFGS: 9 14:53:43 -202.401895 0.829905 BFGS: 10 14:53:43 -202.478938 0.739489 BFGS: 11 14:53:43 -202.550043 0.647500 BFGS: 12 14:53:43 -202.614101 0.554508 BFGS: 13 14:53:43 -202.670231 0.460997 BFGS: 14 14:53:43 -202.717817 0.423301 BFGS: 15 14:53:43 -202.756529 0.453101 BFGS: 16 14:53:43 -202.786357 0.480236 BFGS: 17 14:53:43 -202.808218 0.493261 BFGS: 18 14:53:43 -202.823837 0.505786 BFGS: 19 14:53:43 -202.835223 0.515949 BFGS: 20 14:53:43 -202.845323 0.521217 BFGS: 21 14:53:43 -202.858626 0.517967 BFGS: 22 14:53:43 -202.873795 0.506908 BFGS: 23 14:53:43 -202.890453 0.491722 BFGS: 24 14:53:43 -202.908137 0.474162 BFGS: 25 14:53:43 -202.926410 0.455101 BFGS: 26 14:53:43 -202.944940 0.434995 BFGS: 27 14:53:43 -202.963471 0.414101 BFGS: 28 14:53:43 -202.981794 0.392580 BFGS: 29 14:53:43 -202.999729 0.370539 BFGS: 30 14:53:43 -203.017120 0.348059 BFGS: 31 14:53:43 -203.033828 0.325203 BFGS: 32 14:53:43 -203.049735 0.302026 BFGS: 33 14:53:43 -203.064735 0.278573 BFGS: 34 14:53:43 -203.078741 0.254882 BFGS: 35 14:53:43 -203.091676 0.230989 BFGS: 36 14:53:43 -203.103477 0.206921 BFGS: 37 14:53:43 -203.114089 0.182701 BFGS: 38 14:53:43 -203.123377 0.147408 BFGS: 39 14:53:44 -203.131750 0.116698 BFGS: 40 14:53:44 -203.138710 0.088207 BFGS: 41 14:53:44 -203.143948 0.062124 BFGS: 42 14:53:44 -203.147334 0.037283 BFGS: 43 14:53:44 -203.148569 0.012754 BFGS: 44 14:53:44 -203.148595 0.005966 BFGS: 45 14:53:45 -203.148605 0.002799 BFGS: 46 14:53:45 -203.148606 0.001654 BFGS: 47 14:53:45 -203.148606 0.000264 BFGS: 48 14:53:45 -203.148606 0.000130 BFGS: 49 14:53:45 -203.148606 0.000057 BFGS: 50 14:53:45 -203.148606 0.000014 BFGS: 51 14:53:45 -203.148606 0.000004 BFGS: 52 14:53:45 -203.148606 0.000001 BFGS: 53 14:53:45 -203.148606 0.000000 BFGS: 54 14:53:45 -203.148606 0.000000 BFGS: 55 14:53:45 -203.148606 0.000000 Minimization converged after 55 steps. Maximum force component: 4.692886024226795e-09 eV/Angstrom Maximum stress component: 3.041815904069669e-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 = [[0.5423134 0.4576866 0.93751583] [0.5423134 0.08462679 0.93751583] [0.91537321 0.4576866 0.93751583] [0.4576866 0.5423134 0.06248417] [0.08462679 0.5423134 0.06248417] [0.4576866 0.91537321 0.06248417] [0.20898006 0.79101994 0.27084916] [0.20898006 0.41796012 0.27084916] [0.58203988 0.79101994 0.27084916] [0.12435327 0.87564673 0.3958175 ] [0.75129346 0.87564673 0.3958175 ] [0.12435327 0.24870654 0.3958175 ] [0.87564673 0.12435327 0.6041825 ] [0.87564673 0.75129346 0.6041825 ] [0.24870654 0.12435327 0.6041825 ] [0.79101994 0.20898006 0.72915084] [0.41796012 0.20898006 0.72915084] [0.79101994 0.58203988 0.72915084] [0.12749529 0.87250471 0.14184113] [0.12749529 0.25499057 0.14184113] [0.74500943 0.87250471 0.14184113] [0.87250471 0.12749529 0.85815887] [0.25499057 0.12749529 0.85815887] [0.87250471 0.74500943 0.85815887] [0.79416195 0.20583805 0.47517446] [0.79416195 0.58832391 0.47517446] [0.41167609 0.20583805 0.47517446] [0.53917138 0.46082862 0.19149221] [0.92165724 0.46082862 0.19149221] [0.53917138 0.07834276 0.19149221] [0.46082862 0.53917138 0.80850779] [0.46082862 0.92165724 0.80850779] [0.07834276 0.53917138 0.80850779] [0.20583805 0.79416195 0.52482554] [0.58832391 0.79416195 0.52482554] [0.20583805 0.41167609 0.52482554]] cellpar = Cell([[4.7501385200276465, 4.5888648929141654e-17, 1.8008719075278028e-16], [-2.375069260013823, 4.113740629838956, 3.778696251240445e-16], [3.9922001999303445e-17, 1.839561209999148e-15, 12.969320527684784]]) forces = [[ 9.10679751e-10 -5.25781199e-10 -4.69288602e-09] [ 1.78912146e-25 1.05156240e-09 -4.69288602e-09] [-9.10679751e-10 -5.25781199e-10 -4.69288602e-09] [-9.10679751e-10 5.25781199e-10 4.69288602e-09] [ 9.10679751e-10 5.25781199e-10 4.69288602e-09] [-5.61239430e-26 -1.05156240e-09 4.69288602e-09] [ 9.10679751e-10 -5.25781199e-10 -4.69288602e-09] [ 5.61239430e-26 1.05156240e-09 -4.69288602e-09] [-9.10679751e-10 -5.25781199e-10 -4.69288602e-09] [-9.10679751e-10 5.25781199e-10 4.69288602e-09] [ 9.10679751e-10 5.25781199e-10 4.69288602e-09] [-5.61239430e-26 -1.05156240e-09 4.69288602e-09] [ 9.10679751e-10 -5.25781199e-10 -4.69288602e-09] [ 5.61239430e-26 1.05156240e-09 -4.69288602e-09] [-9.10679751e-10 -5.25781199e-10 -4.69288602e-09] [-9.10679751e-10 5.25781199e-10 4.69288602e-09] [ 9.10679751e-10 5.25781199e-10 4.69288602e-09] [-5.61239430e-26 -1.05156240e-09 4.69288602e-09] [ 2.62818854e-09 -1.51738536e-09 -5.12968247e-10] [ 4.02354034e-25 3.03477072e-09 -5.12968247e-10] [-2.62818854e-09 -1.51738536e-09 -5.12968247e-10] [-2.62818854e-09 1.51738536e-09 5.12968247e-10] [ 2.62818854e-09 1.51738536e-09 5.12968247e-10] [-6.47930440e-25 -3.03477072e-09 5.12968247e-10] [ 2.62818854e-09 -1.51738536e-09 -5.12968247e-10] [ 6.47930440e-25 3.03477072e-09 -5.12968247e-10] [-2.62818854e-09 -1.51738536e-09 -5.12968247e-10] [-2.62818854e-09 1.51738536e-09 5.12968247e-10] [ 2.62818854e-09 1.51738536e-09 5.12968247e-10] [-4.02354034e-25 -3.03477072e-09 5.12968247e-10] [ 2.62818854e-09 -1.51738536e-09 -5.12968247e-10] [-4.24826579e-25 3.03477072e-09 -5.12968247e-10] [-2.62818854e-09 -1.51738536e-09 -5.12968247e-10] [-2.62818854e-09 1.51738536e-09 5.12968247e-10] [ 2.62818854e-09 1.51738536e-09 5.12968247e-10] [ 1.12362723e-26 -3.03477072e-09 5.12968247e-10]] stress = [1.07676296e-10 1.07676296e-10 3.04181590e-10 3.55596777e-25 1.28594779e-25 4.34761246e-26] energy per atom = -5.643016846793251 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0