element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 17:49:31 -135.070940 8.188047 BFGS: 1 17:49:32 -136.572179 8.162782 BFGS: 2 17:49:32 -137.754650 8.232110 BFGS: 3 17:49:33 -138.924403 8.936045 BFGS: 4 17:49:33 -140.051717 8.769755 BFGS: 5 17:49:33 -140.691972 3.397289 BFGS: 6 17:49:34 -140.839885 3.809655 BFGS: 7 17:49:34 -140.551278 8.387983 BFGS: 8 17:49:35 -140.745348 3.702884 BFGS: 9 17:49:36 -140.808189 2.853095 BFGS: 10 17:49:36 -140.892041 2.022587 BFGS: 11 17:49:37 -140.884596 1.383454 BFGS: 12 17:49:37 -140.919435 0.895851 BFGS: 13 17:49:38 -140.870611 3.379544 BFGS: 14 17:49:38 -140.937486 0.642206 BFGS: 15 17:49:38 -140.952250 1.407367 BFGS: 16 17:49:39 -140.967246 3.395622 BFGS: 17 17:49:39 -140.989601 1.736279 BFGS: 18 17:49:40 -140.998623 1.746919 BFGS: 19 17:49:40 -141.009331 1.514747 BFGS: 20 17:49:40 -141.024603 1.094472 BFGS: 21 17:49:41 -141.033809 0.958918 BFGS: 22 17:49:41 -141.034701 1.057744 BFGS: 23 17:49:42 -141.034903 1.081644 BFGS: 24 17:49:42 -141.035053 1.074960 BFGS: 25 17:49:42 -141.035105 1.058190 BFGS: 26 17:49:43 -141.035130 1.034966 BFGS: 27 17:49:44 -141.035131 1.032826 BFGS: 28 17:49:44 -141.035135 1.025204 BFGS: 29 17:49:45 -141.035138 1.022769 BFGS: 30 17:49:46 -141.035152 1.014031 BFGS: 31 17:49:46 -141.035181 1.002957 BFGS: 32 17:49:47 -141.035265 0.982639 BFGS: 33 17:49:47 -141.035478 0.949594 BFGS: 34 17:49:48 -141.036046 0.891792 BFGS: 35 17:49:48 -141.037520 0.790973 BFGS: 36 17:49:49 -141.041310 0.956787 BFGS: 37 17:49:49 -141.050567 1.381528 BFGS: 38 17:49:50 -141.070351 1.741241 BFGS: 39 17:49:50 -141.093101 1.575242 BFGS: 40 17:49:51 -141.111120 0.894351 BFGS: 41 17:49:51 -141.115490 0.214262 BFGS: 42 17:49:51 -141.116027 0.106185 BFGS: 43 17:49:52 -141.116212 0.041963 BFGS: 44 17:49:52 -141.116234 0.014254 BFGS: 45 17:49:52 -141.116236 0.003389 BFGS: 46 17:49:53 -141.116236 0.000364 BFGS: 47 17:49:53 -141.116236 0.000113 BFGS: 48 17:49:53 -141.116236 0.000011 BFGS: 49 17:49:53 -141.116236 0.000002 BFGS: 50 17:49:54 -141.116236 0.000000 BFGS: 51 17:49:54 -141.116236 0.000000 BFGS: 52 17:49:54 -141.116236 0.000000 Minimization converged after 52 steps. Maximum force component: 2.4521816970696017e-09 eV/Angstrom Maximum stress component: 1.8925170482924882e-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'] basis = [[2.24570170e-33 0.00000000e+00 4.58804660e-02] [8.69906468e-34 2.82589656e-33 5.45880466e-01] [0.00000000e+00 0.00000000e+00 9.54119534e-01] [3.13435632e-33 0.00000000e+00 4.54119534e-01] [3.33333333e-01 6.66666667e-01 7.97356790e-02] [6.66666667e-01 3.33333333e-01 5.79735679e-01] [6.66666667e-01 3.33333333e-01 9.20264321e-01] [3.33333333e-01 6.66666667e-01 4.20264321e-01] [3.33333333e-01 6.66666667e-01 1.72078913e-01] [6.66666667e-01 3.33333333e-01 6.72078913e-01] [6.66666667e-01 3.33333333e-01 8.27921087e-01] [3.33333333e-01 6.66666667e-01 3.27921087e-01] [3.33333333e-01 6.66666667e-01 7.99475567e-01] [6.66666667e-01 3.33333333e-01 2.99475567e-01] [6.66666667e-01 3.33333333e-01 2.00524433e-01] [3.33333333e-01 6.66666667e-01 7.00524433e-01]] cellpar = Cell([[2.5541484197484126, -8.000386522765519e-18, -1.2025204967775748e-28], [-1.2770742098742063, 2.2119574165380054, -2.4050409792355334e-28], [-7.945247097160981e-28, -2.2935952946003514e-27, 16.851681867204814]]) forces = [[-1.25929124e-31 2.18116175e-31 -2.45218170e-09] [ 8.39529421e-32 1.45410895e-31 -2.45218170e-09] [ 1.36423227e-31 -9.08819343e-32 2.45218170e-09] [-8.39529421e-32 1.45410227e-31 2.45218170e-09] [ 2.51858589e-31 1.45410877e-31 -2.31938101e-09] [-1.67905544e-31 5.81642559e-31 -2.31938101e-09] [-3.67293725e-31 5.45286446e-32 2.31938101e-09] [ 3.35811196e-31 -5.81642559e-31 2.31938101e-09] [ 8.50022274e-31 -8.90639956e-31 1.99076572e-09] [ 1.67905559e-31 8.72463094e-31 1.99076572e-09] [-8.50022274e-31 8.90639956e-31 -1.99076572e-09] [-1.67905559e-31 -8.72463094e-31 -1.99076572e-09] [ 2.46611407e-31 7.36140905e-31 4.35584369e-10] [ 1.25929219e-31 9.45168586e-31 4.35584369e-10] [-2.46611407e-31 -7.36140905e-31 -4.35584369e-10] [ 2.51858481e-30 -8.72463306e-31 -4.35584369e-10]] stress = [1.89251705e-10 1.89251705e-10 1.88923405e-10 2.26650232e-33 2.31245861e-33 1.00771422e-26] energy per atom = -8.716873306249022 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0