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 15:50:37 -234.972520 5.4679 BFGS: 1 15:50:37 -237.623832 0.7909 BFGS: 2 15:50:37 -237.744674 0.3050 BFGS: 3 15:50:37 -237.796244 0.1341 BFGS: 4 15:50:37 -237.801523 0.0626 BFGS: 5 15:50:37 -237.802442 0.0630 BFGS: 6 15:50:37 -237.802799 0.0725 BFGS: 7 15:50:37 -237.803044 0.0779 BFGS: 8 15:50:37 -237.803315 0.0808 BFGS: 9 15:50:37 -237.803789 0.0822 BFGS: 10 15:50:37 -237.804793 0.0814 BFGS: 11 15:50:38 -237.806973 0.0760 BFGS: 12 15:50:38 -237.809338 0.0890 BFGS: 13 15:50:38 -237.811939 0.0954 BFGS: 14 15:50:38 -237.814655 0.0951 BFGS: 15 15:50:38 -237.817353 0.0898 BFGS: 16 15:50:38 -237.819902 0.0806 BFGS: 17 15:50:38 -237.822180 0.0684 BFGS: 18 15:50:38 -237.824079 0.0537 BFGS: 19 15:50:38 -237.825502 0.0367 BFGS: 20 15:50:38 -237.826358 0.0174 BFGS: 21 15:50:38 -237.826567 0.0119 BFGS: 22 15:50:38 -237.826576 0.0119 BFGS: 23 15:50:38 -237.826600 0.0117 BFGS: 24 15:50:38 -237.826613 0.0114 BFGS: 25 15:50:38 -237.826672 0.0101 BFGS: 26 15:50:38 -237.826739 0.0120 BFGS: 27 15:50:38 -237.826805 0.0088 BFGS: 28 15:50:39 -237.826828 0.0036 BFGS: 29 15:50:39 -237.826833 0.0012 BFGS: 30 15:50:39 -237.826834 0.0007 BFGS: 31 15:50:39 -237.826834 0.0004 BFGS: 32 15:50:39 -237.826834 0.0001 BFGS: 33 15:50:39 -237.826834 0.0000 BFGS: 34 15:50:39 -237.826834 0.0000 BFGS: 35 15:50:39 -237.826834 0.0000 BFGS: 36 15:50:39 -237.826834 0.0000 BFGS: 37 15:50:39 -237.826834 0.0000 BFGS: 38 15:50:39 -237.826834 0.0000 Minimization converged after 38 steps. Maximum force component: 2.909424121321684e-09 eV/Angstrom Maximum stress component: 1.4248932900945892e-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 = [[0.00000000e+00 1.71193773e-34 5.03309692e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 3.18271053e-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([[5.828358450485709, -1.0301741079247003e-18, 3.0069684729679115e-33], [-2.9141792252428544, 5.0475064804823315, 6.287775455842559e-33], [6.218686790174549e-33, -1.6804176547209695e-31, 11.854477637726106]]) forces = [[ 2.99333602e-33 -1.72820336e-33 -1.29882416e-30] [ 1.99555735e-33 -3.52718784e-52 2.07811866e-30] [ 2.99333602e-33 -1.72820336e-33 -1.29882416e-30] [ 2.26695314e-30 -1.27195767e-30 -3.82939690e-10] [-1.91573505e-30 1.10605015e-30 3.82939690e-10] [ 1.91573505e-30 -1.10605015e-30 -3.82939690e-10] [-1.02172536e-30 8.84840118e-31 3.82939690e-10] [ 2.04345072e-30 -8.84840118e-31 -3.82939690e-10] [-1.02172536e-30 8.84840118e-31 3.82939690e-10] [ 2.51963520e-09 -1.45471206e-09 5.34580094e-10] [ 2.90408062e-25 2.90942412e-09 5.34580094e-10] [-2.51963520e-09 -1.45471206e-09 5.34580094e-10] [-2.51963520e-09 1.45471206e-09 -5.34580094e-10] [ 2.51963520e-09 1.45471206e-09 -5.34580094e-10] [ 6.13549147e-25 -2.90942412e-09 -5.34580094e-10] [ 2.51963520e-09 -1.45471206e-09 5.34580094e-10] [-6.13549147e-25 2.90942412e-09 5.34580094e-10] [-2.51963520e-09 -1.45471206e-09 5.34580094e-10] [-2.51963520e-09 1.45471206e-09 -5.34580094e-10] [ 2.51963520e-09 1.45471206e-09 -5.34580094e-10] [-3.84931978e-25 -2.90942412e-09 -5.34580094e-10] [ 2.51963520e-09 -1.45471206e-09 5.34580094e-10] [-3.12230077e-25 2.90942412e-09 5.34580094e-10] [-2.51963520e-09 -1.45471206e-09 5.34580094e-10] [-2.51963520e-09 1.45471206e-09 -5.34580094e-10] [ 2.51963520e-09 1.45471206e-09 -5.34580094e-10] [-1.01360229e-25 -2.90942412e-09 -5.34580094e-10] [ 1.90937778e-10 -1.10237977e-10 -1.84013194e-09] [-2.20037739e-26 2.20475955e-10 -1.84013194e-09] [-1.90937778e-10 -1.10237977e-10 -1.84013194e-09] [-1.90937778e-10 1.10237977e-10 1.84013194e-09] [ 1.90937778e-10 1.10237977e-10 1.84013194e-09] [ 7.96986930e-27 -2.20475955e-10 1.84013194e-09] [ 1.90937778e-10 -1.10237977e-10 -1.84013194e-09] [-3.38192634e-26 2.20475955e-10 -1.84013194e-09] [-1.90937778e-10 -1.10237977e-10 -1.84013194e-09] [-1.90937778e-10 1.10237977e-10 1.84013194e-09] [ 1.90937778e-10 1.10237977e-10 1.84013194e-09] [ 2.90207262e-26 -2.20475955e-10 1.84013194e-09] [ 1.90937778e-10 -1.10237977e-10 -1.84013194e-09] [ 3.84562025e-27 2.20475955e-10 -1.84013194e-09] [-1.90937778e-10 -1.10237977e-10 -1.84013194e-09] [-1.90937778e-10 1.10237977e-10 1.84013194e-09] [ 1.90937778e-10 1.10237977e-10 1.84013194e-09] [ 1.49868216e-26 -2.20475955e-10 1.84013194e-09]] stress = [-2.87409903e-11 -2.87409903e-11 -1.42489329e-10 1.75044462e-41 6.21724981e-42 -3.79222401e-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