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 14:34:45 -135.070940 8.1880 BFGS: 1 14:34:45 -136.572179 8.1628 BFGS: 2 14:34:45 -137.754650 8.2321 BFGS: 3 14:34:45 -138.924403 8.9360 BFGS: 4 14:34:45 -140.051717 8.7698 BFGS: 5 14:34:46 -140.691972 3.3973 BFGS: 6 14:34:46 -140.839885 3.8097 BFGS: 7 14:34:46 -140.551278 8.3880 BFGS: 8 14:34:46 -140.745348 3.7029 BFGS: 9 14:34:46 -140.808189 2.8531 BFGS: 10 14:34:46 -140.892041 2.0226 BFGS: 11 14:34:46 -140.884596 1.3835 BFGS: 12 14:34:47 -140.919435 0.8959 BFGS: 13 14:34:47 -140.870611 3.3795 BFGS: 14 14:34:47 -140.937486 0.6422 BFGS: 15 14:34:47 -140.952250 1.4074 BFGS: 16 14:34:47 -140.967246 3.3956 BFGS: 17 14:34:47 -140.989601 1.7363 BFGS: 18 14:34:48 -140.998623 1.7469 BFGS: 19 14:34:48 -141.009331 1.5147 BFGS: 20 14:34:48 -141.024603 1.0945 BFGS: 21 14:34:48 -141.033809 0.9589 BFGS: 22 14:34:48 -141.034701 1.0577 BFGS: 23 14:34:48 -141.034903 1.0816 BFGS: 24 14:34:49 -141.035053 1.0750 BFGS: 25 14:34:49 -141.035105 1.0582 BFGS: 26 14:34:49 -141.035130 1.0350 BFGS: 27 14:34:49 -141.035131 1.0328 BFGS: 28 14:34:49 -141.035135 1.0252 BFGS: 29 14:34:49 -141.035138 1.0228 BFGS: 30 14:34:50 -141.035152 1.0140 BFGS: 31 14:34:50 -141.035181 1.0030 BFGS: 32 14:34:50 -141.035265 0.9826 BFGS: 33 14:34:50 -141.035478 0.9496 BFGS: 34 14:34:50 -141.036046 0.8918 BFGS: 35 14:34:50 -141.037520 0.7910 BFGS: 36 14:34:50 -141.041310 0.9568 BFGS: 37 14:34:51 -141.050567 1.3815 BFGS: 38 14:34:51 -141.070351 1.7412 BFGS: 39 14:34:51 -141.093101 1.5752 BFGS: 40 14:34:51 -141.111120 0.8944 BFGS: 41 14:34:51 -141.115490 0.2143 BFGS: 42 14:34:51 -141.116027 0.1062 BFGS: 43 14:34:51 -141.116212 0.0420 BFGS: 44 14:34:52 -141.116234 0.0143 BFGS: 45 14:34:52 -141.116236 0.0034 BFGS: 46 14:34:52 -141.116236 0.0004 BFGS: 47 14:34:52 -141.116236 0.0001 BFGS: 48 14:34:52 -141.116236 0.0000 BFGS: 49 14:34:52 -141.116236 0.0000 BFGS: 50 14:34:52 -141.116236 0.0000 BFGS: 51 14:34:53 -141.116236 0.0000 BFGS: 52 14:34:53 -141.116236 0.0000 Minimization converged after 52 steps. Maximum force component: 2.45174485924463e-09 eV/Angstrom Maximum stress component: 1.8909247804151835e-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 = [[0.00000000e+00 1.73884167e-32 4.58804660e-02] [6.20290198e-33 0.00000000e+00 5.45880466e-01] [2.59292516e-32 3.77970212e-34 9.54119534e-01] [0.00000000e+00 2.20568695e-32 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, -2.6038908644407024e-18, 3.3716660680507824e-28], [-1.2770742098742063, 2.211957416538006, 6.74333211686776e-28], [2.2277142249836595e-27, 6.430857044708102e-27, 16.851681867204807]]) forces = [[ 2.93834568e-31 7.27043448e-32 -2.45174486e-09] [-8.39531505e-32 1.45409625e-31 -2.45174486e-09] [-2.09881742e-31 -7.27043448e-32 2.45174486e-09] [-2.09878825e-32 -2.54467546e-31 2.45174486e-09] [-2.51858786e-31 1.45409675e-31 -2.32003529e-09] [-1.67905960e-31 5.81641358e-31 -2.32003529e-09] [-4.19763825e-31 -1.45409675e-31 2.32003529e-09] [-2.09881759e-31 7.27061658e-32 2.32003529e-09] [ 1.83647071e-31 -3.18084843e-31 1.98739047e-09] [-8.81504415e-31 7.27060388e-32 1.98739047e-09] [-4.19764395e-31 7.27052046e-31 -1.98739047e-09] [ 7.13598762e-31 -7.27060388e-32 -1.98739047e-09] [-8.39527687e-32 1.45410728e-31 4.36874103e-10] [-1.25929182e-31 2.18116008e-31 4.36874103e-10] [ 6.82116137e-32 -1.18146247e-31 -4.36874103e-10] [ 1.25929182e-31 -2.18116008e-31 -4.36874103e-10]] stress = [ 1.89092478e-10 1.89092478e-10 1.88817416e-10 3.35343296e-33 -6.01920904e-35 7.58775470e-27] energy per atom = -8.716873306249033 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0