element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:52:10 -218.559791 1.848775 BFGS: 1 15:52:11 -218.702390 1.811990 BFGS: 2 15:52:12 -218.916610 1.739458 BFGS: 3 15:52:13 -219.108815 1.665738 BFGS: 4 15:52:13 -219.291858 1.591600 BFGS: 5 15:52:14 -219.468863 1.517247 BFGS: 6 15:52:15 -219.640393 1.442669 BFGS: 7 15:52:16 -219.806140 1.367908 BFGS: 8 15:52:17 -219.965491 1.292822 BFGS: 9 15:52:17 -220.117769 1.217316 BFGS: 10 15:52:18 -220.262330 1.141382 BFGS: 11 15:52:19 -220.398600 1.064899 BFGS: 12 15:52:20 -220.526094 0.987864 BFGS: 13 15:52:21 -220.644407 0.910243 BFGS: 14 15:52:22 -220.753207 0.832039 BFGS: 15 15:52:23 -220.852216 0.753150 BFGS: 16 15:52:24 -220.941213 0.673685 BFGS: 17 15:52:25 -221.020006 0.593534 BFGS: 18 15:52:25 -221.088434 0.512748 BFGS: 19 15:52:26 -221.146363 0.431298 BFGS: 20 15:52:27 -221.193677 0.349196 BFGS: 21 15:52:27 -221.230274 0.266438 BFGS: 22 15:52:28 -221.256072 0.183064 BFGS: 23 15:52:29 -221.271012 0.099062 BFGS: 24 15:52:30 -221.275173 0.024938 BFGS: 25 15:52:31 -221.275203 0.024913 BFGS: 26 15:52:32 -221.275352 0.022105 BFGS: 27 15:52:33 -221.275380 0.020887 BFGS: 28 15:52:33 -221.275569 0.012071 BFGS: 29 15:52:34 -221.275634 0.006658 BFGS: 30 15:52:35 -221.275653 0.003721 BFGS: 31 15:52:36 -221.275655 0.001853 BFGS: 32 15:52:36 -221.275655 0.000998 BFGS: 33 15:52:37 -221.275655 0.000193 BFGS: 34 15:52:37 -221.275656 0.000049 BFGS: 35 15:52:38 -221.275656 0.000007 BFGS: 36 15:52:39 -221.275656 0.000002 BFGS: 37 15:52:39 -221.275656 0.000000 BFGS: 38 15:52:41 -221.275656 0.000000 BFGS: 39 15:52:42 -221.275656 0.000000 BFGS: 40 15:52:43 -221.275656 0.000000 BFGS: 41 15:52:44 -221.275656 0.000000 Minimization converged after 41 steps. Maximum force component: 4.246910230894705e-09 eV/Angstrom Maximum stress component: 1.1616768015660135e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 0.00000000e+00 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 0.00000000e+00 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333333e-03] [0.00000000e+00 0.00000000e+00 8.75000000e-01] [0.00000000e+00 0.00000000e+00 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.4393547109024354, 5.476202247803117e-18, 8.756211617858182e-19], [-1.2196773554512172, 2.1125431484827546, -6.838754132682027e-16], [-2.1070923247688688e-16, -9.769554548151456e-15, 29.875871716476123]]) forces = [[-2.71343659e-26 -1.25808758e-24 3.84730571e-09] [ 2.71344728e-26 1.25808739e-24 -3.84730571e-09] [-2.71344728e-26 -1.25808739e-24 3.84730571e-09] [ 2.71342590e-26 1.25808739e-24 -3.84730571e-09] [-2.71341521e-26 -1.25808758e-24 3.84730571e-09] [ 2.71344728e-26 1.25808739e-24 -3.84730571e-09] [ 3.32626273e-27 1.54222503e-25 -4.71621473e-10] [-3.32642309e-27 -1.54222225e-25 4.71621473e-10] [ 3.32626273e-27 1.54222503e-25 -4.71621473e-10] [-3.32604892e-27 -1.54222873e-25 4.71621473e-10] [ 3.32653000e-27 1.54222503e-25 -4.71621473e-10] [-3.32615583e-27 -1.54222688e-25 4.71621473e-10] [-3.65377148e-27 -1.69410049e-25 5.18065600e-10] [ 3.65382493e-27 1.69409957e-25 -5.18065600e-10] [-3.65374475e-27 -1.69409957e-25 5.18065600e-10] [ 3.65377148e-27 1.69410049e-25 -5.18065600e-10] [-3.65382493e-27 -1.69409957e-25 5.18065600e-10] [ 3.65390511e-27 1.69409957e-25 -5.18065600e-10] [ 2.99530799e-26 1.38876028e-24 -4.24691023e-09] [-2.99530265e-26 -1.38876000e-24 4.24691023e-09] [ 2.99533472e-26 1.38876000e-24 -4.24691023e-09] [-2.99535610e-26 -1.38875945e-24 4.24691023e-09] [ 2.99535610e-26 1.38876019e-24 -4.24691023e-09] [-2.99534541e-26 -1.38875963e-24 4.24691023e-09] [-1.12842376e-26 -5.23174604e-25 1.59989981e-09] [ 1.12842376e-26 5.23174604e-25 -1.59989981e-09] [-1.12844782e-26 -5.23174604e-25 1.59989981e-09] [ 1.12842911e-26 5.23174511e-25 -1.59989981e-09] [-1.12844514e-26 -5.23174604e-25 1.59989981e-09] [ 1.12844514e-26 5.23174604e-25 -1.59989981e-09]] stress = [ 4.87641532e-11 4.87641532e-11 -1.16167680e-10 -5.62025203e-26 6.02569457e-26 -3.40568015e-26] energy per atom = -7.375855183759992 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0