element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 16:47:52 -44.582943 1.294661 BFGS: 1 16:47:52 -44.627672 1.114112 BFGS: 2 16:47:52 -44.713948 0.593020 BFGS: 3 16:47:52 -44.745741 0.109926 BFGS: 4 16:47:52 -44.745977 0.110109 BFGS: 5 16:47:52 -44.746487 0.110527 BFGS: 6 16:47:52 -44.748119 0.114754 BFGS: 7 16:47:52 -44.751497 0.202700 BFGS: 8 16:47:52 -44.755169 0.259199 BFGS: 9 16:47:52 -44.759177 0.301204 BFGS: 10 16:47:52 -44.763432 0.335633 BFGS: 11 16:47:52 -44.767860 0.365644 BFGS: 12 16:47:52 -44.772411 0.392833 BFGS: 13 16:47:52 -44.777052 0.417975 BFGS: 14 16:47:52 -44.781759 0.441437 BFGS: 15 16:47:52 -44.786513 0.463387 BFGS: 16 16:47:53 -44.791294 0.483877 BFGS: 17 16:47:53 -44.796082 0.502879 BFGS: 18 16:47:53 -44.800854 0.520297 BFGS: 19 16:47:53 -44.805586 0.535966 BFGS: 20 16:47:53 -44.810252 0.549650 BFGS: 21 16:47:53 -44.814824 0.561029 BFGS: 22 16:47:53 -44.819282 0.569624 BFGS: 23 16:47:53 -44.823602 0.574836 BFGS: 24 16:47:53 -44.827770 0.575701 BFGS: 25 16:47:53 -44.831792 0.570770 BFGS: 26 16:47:53 -44.835717 0.557709 BFGS: 27 16:47:53 -44.839661 0.532552 BFGS: 28 16:47:53 -44.843908 0.487426 BFGS: 29 16:47:53 -44.849074 0.403369 BFGS: 30 16:47:53 -44.856325 0.215520 BFGS: 31 16:47:53 -44.860830 0.069909 BFGS: 32 16:47:53 -44.862544 0.012913 BFGS: 33 16:47:53 -44.862685 0.005361 BFGS: 34 16:47:53 -44.862694 0.001705 BFGS: 35 16:47:54 -44.862694 0.001491 BFGS: 36 16:47:54 -44.862695 0.000877 BFGS: 37 16:47:54 -44.862695 0.000766 BFGS: 38 16:47:54 -44.862695 0.000245 BFGS: 39 16:47:54 -44.862695 0.000028 BFGS: 40 16:47:54 -44.862695 0.000002 BFGS: 41 16:47:54 -44.862695 0.000000 BFGS: 42 16:47:54 -44.862695 0.000000 Minimization converged after 42 steps. Maximum force component: 4.0339910565963844e-11 eV/Angstrom Maximum stress component: 2.5475616248052297e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.37510767e-30 2.26074886e-30 3.33247149e-01] [0.00000000e+00 1.00000000e+00 6.66752851e-01] [6.66666667e-01 3.33333333e-01 6.66580483e-01] [6.66666667e-01 3.33333333e-01 8.61838873e-05] [3.33333333e-01 6.66666667e-01 9.99913816e-01] [3.33333333e-01 6.66666667e-01 3.33419517e-01]] cellpar = Cell([[2.417512518563526, 5.32794491671881e-18, -3.8446234929503505e-16], [-1.208756259281763, 2.093627255042915, -2.482356334513939e-15], [-2.297614775120795e-15, -1.664959453836638e-14, 10.07342774351844]]) forces = [[ 9.20650596e-27 6.66725358e-26 -4.03399106e-11] [-9.20565837e-27 -6.66710677e-26 4.03399106e-11] [ 9.20142041e-27 6.66754719e-26 -4.03399106e-11] [-9.20142041e-27 -6.66725358e-26 4.03399106e-11] [ 9.20269180e-27 6.66747379e-26 -4.03399106e-11] [-9.20184420e-27 -6.66732698e-26 4.03399106e-11]] stress = [ 2.54756162e-10 2.54756162e-10 -4.61992017e-11 3.12389420e-25 1.36770292e-25 1.67761743e-25] energy per atom = -7.477115872793401 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0