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 15:54:29 -44.582943 1.2947 BFGS: 1 15:54:29 -44.627672 1.1141 BFGS: 2 15:54:29 -44.713948 0.5930 BFGS: 3 15:54:29 -44.745741 0.1099 BFGS: 4 15:54:29 -44.745977 0.1101 BFGS: 5 15:54:29 -44.746487 0.1105 BFGS: 6 15:54:29 -44.748119 0.1148 BFGS: 7 15:54:29 -44.751497 0.2027 BFGS: 8 15:54:29 -44.755169 0.2592 BFGS: 9 15:54:29 -44.759177 0.3012 BFGS: 10 15:54:29 -44.763432 0.3356 BFGS: 11 15:54:29 -44.767860 0.3656 BFGS: 12 15:54:29 -44.772411 0.3928 BFGS: 13 15:54:29 -44.777052 0.4180 BFGS: 14 15:54:29 -44.781759 0.4414 BFGS: 15 15:54:29 -44.786513 0.4634 BFGS: 16 15:54:30 -44.791294 0.4839 BFGS: 17 15:54:30 -44.796082 0.5029 BFGS: 18 15:54:30 -44.800854 0.5203 BFGS: 19 15:54:30 -44.805586 0.5360 BFGS: 20 15:54:30 -44.810252 0.5497 BFGS: 21 15:54:30 -44.814824 0.5610 BFGS: 22 15:54:30 -44.819282 0.5696 BFGS: 23 15:54:30 -44.823602 0.5748 BFGS: 24 15:54:30 -44.827770 0.5757 BFGS: 25 15:54:30 -44.831792 0.5708 BFGS: 26 15:54:30 -44.835717 0.5577 BFGS: 27 15:54:30 -44.839661 0.5326 BFGS: 28 15:54:30 -44.843908 0.4874 BFGS: 29 15:54:30 -44.849074 0.4034 BFGS: 30 15:54:30 -44.856325 0.2155 BFGS: 31 15:54:30 -44.860830 0.0699 BFGS: 32 15:54:30 -44.862544 0.0129 BFGS: 33 15:54:30 -44.862685 0.0054 BFGS: 34 15:54:30 -44.862694 0.0017 BFGS: 35 15:54:31 -44.862694 0.0015 BFGS: 36 15:54:31 -44.862695 0.0009 BFGS: 37 15:54:31 -44.862695 0.0008 BFGS: 38 15:54:31 -44.862695 0.0002 BFGS: 39 15:54:31 -44.862695 0.0000 BFGS: 40 15:54:31 -44.862695 0.0000 BFGS: 41 15:54:31 -44.862695 0.0000 BFGS: 42 15:54:31 -44.862695 0.0000 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