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_ReaxFF_AnGoddard_2015_BC__SM_389039364091_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 16:42:49 -249.443532 8.953779 BFGS: 1 16:42:50 -250.805796 8.839222 BFGS: 2 16:42:51 -252.124874 8.758577 BFGS: 3 16:42:52 -253.434205 8.701864 BFGS: 4 16:42:54 -254.735999 8.657198 BFGS: 5 16:42:55 -256.032104 8.648461 BFGS: 6 16:42:57 -257.334968 8.740301 BFGS: 7 16:42:58 -258.676453 9.024249 BFGS: 8 16:42:59 -259.867440 6.086170 BFGS: 9 16:43:01 -260.886274 3.800662 BFGS: 10 16:43:02 -261.710909 1.248913 BFGS: 11 16:43:03 -261.573149 2.295272 BFGS: 12 16:43:04 -261.729014 1.118516 BFGS: 13 16:43:06 -261.676128 2.433303 BFGS: 14 16:43:07 -261.739910 0.116233 BFGS: 15 16:43:08 -261.740270 0.081243 BFGS: 16 16:43:10 -261.740461 0.064076 BFGS: 17 16:43:11 -261.740947 0.071975 BFGS: 18 16:43:12 -261.741561 0.104199 BFGS: 19 16:43:14 -261.742847 0.135837 BFGS: 20 16:43:15 -261.744256 0.107651 BFGS: 21 16:43:16 -261.744991 0.040230 BFGS: 22 16:43:17 -261.745095 0.004757 BFGS: 23 16:43:19 -261.745100 0.001365 BFGS: 24 16:43:20 -261.745100 0.000340 BFGS: 25 16:43:22 -261.745100 0.000027 BFGS: 26 16:43:23 -261.745100 0.000005 BFGS: 27 16:43:24 -261.745100 0.000001 BFGS: 28 16:43:26 -261.745100 0.000000 BFGS: 29 16:43:27 -261.745100 0.000000 BFGS: 30 16:43:29 -261.745100 0.000000 Minimization converged after 30 steps. Maximum force component: 3.505006797299374e-09 eV/Angstrom Maximum stress component: 1.336174505123423e-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 5.24963585e-01] [0.00000000e+00 1.01731947e-16 4.75036415e-01] [6.66666667e-01 3.33333333e-01 8.58296918e-01] [6.66666667e-01 3.33333333e-01 8.08369748e-01] [3.33333333e-01 6.66666667e-01 1.91630252e-01] [3.33333333e-01 6.66666667e-01 1.41703082e-01] [7.38768470e-18 0.00000000e+00 6.08386940e-01] [0.00000000e+00 1.01731947e-16 3.91613060e-01] [6.66666667e-01 3.33333333e-01 9.41720273e-01] [6.66666667e-01 3.33333333e-01 7.24946393e-01] [3.33333333e-01 6.66666667e-01 2.75053607e-01] [3.33333333e-01 6.66666667e-01 5.82797265e-02] [1.17652012e-17 0.00000000e+00 6.58316458e-01] [0.00000000e+00 1.01731947e-16 3.41683542e-01] [6.66666667e-01 3.33333333e-01 9.91649791e-01] [6.66666667e-01 3.33333333e-01 6.75016876e-01] [3.33333333e-01 6.66666667e-01 3.24983124e-01] [3.33333333e-01 6.66666667e-01 8.35020900e-03] [0.00000000e+00 0.00000000e+00 8.75072910e-01] [0.00000000e+00 0.00000000e+00 1.24927090e-01] [6.66666667e-01 3.33333333e-01 2.08406243e-01] [6.66666667e-01 3.33333333e-01 4.58260424e-01] [3.33333333e-01 6.66666667e-01 5.41739576e-01] [3.33333333e-01 6.66666667e-01 7.91593757e-01] [0.00000000e+00 0.00000000e+00 9.24943255e-01] [0.00000000e+00 0.00000000e+00 7.50567447e-02] [6.66666667e-01 3.33333333e-01 2.58276589e-01] [6.66666667e-01 3.33333333e-01 4.08390078e-01] [3.33333333e-01 6.66666667e-01 5.91609922e-01] [3.33333333e-01 6.66666667e-01 7.41723411e-01]] cellpar = Cell([[2.5659828852702895, -1.3821762657230023e-17, -4.748635223351917e-17], [-1.2829914426351443, 2.222206364320161, 4.764809176908103e-17], [-8.154601426893472e-16, 3.4259915954203774e-16, 31.533540880163557]]) forces = [[ 5.04643649e-26 -2.12021077e-26 -1.95143689e-09] [-5.04638800e-26 2.12011825e-26 1.95143689e-09] [ 5.04646109e-26 -2.12018642e-26 -1.95143689e-09] [-5.04639362e-26 2.12012799e-26 1.95143689e-09] [ 5.04642736e-26 -2.12018642e-26 -1.95143689e-09] [-5.04645266e-26 2.12014260e-26 1.95143689e-09] [-3.76307153e-26 1.58100293e-26 1.45515220e-09] [ 3.76310387e-26 -1.58100293e-26 -1.45515220e-09] [-3.76305888e-26 1.58100293e-26 1.45515220e-09] [ 3.76307013e-26 -1.58098345e-26 -1.45515220e-09] [-3.76306451e-26 1.58101267e-26 1.45515220e-09] [ 3.76310668e-26 -1.58101267e-26 -1.45515220e-09] [-1.37746210e-27 5.78553844e-28 5.33050855e-11] [ 1.37744804e-27 -5.78505149e-28 -5.33050855e-11] [-1.37791192e-27 5.78553844e-28 5.33050855e-11] [ 1.37746210e-27 -5.78553844e-28 -5.33050855e-11] [-1.37789787e-27 5.78505149e-28 5.33050855e-11] [ 1.37757456e-27 -5.78359064e-28 -5.33050855e-11] [ 9.06395031e-26 -3.80802855e-26 -3.50500680e-09] [-9.06394188e-26 3.80800908e-26 3.50500680e-09] [ 9.06394469e-26 -3.80802855e-26 -3.50500680e-09] [-9.06393345e-26 3.80800908e-26 3.50500680e-09] [ 9.06394188e-26 -3.80802368e-26 -3.50500680e-09] [-9.06393345e-26 3.80800908e-26 3.50500680e-09] [-2.81781155e-26 1.18383203e-26 1.08964161e-09] [ 2.81780312e-26 -1.18383203e-26 -1.08964161e-09] [-2.81781155e-26 1.18383203e-26 1.08964161e-09] [ 2.81781155e-26 -1.18383203e-26 -1.08964161e-09] [-2.81780593e-26 1.18383203e-26 1.08964161e-09] [ 2.81781155e-26 -1.18383203e-26 -1.08964161e-09]] stress = [ 1.23670359e-10 1.23670359e-10 1.33617451e-10 1.99410866e-25 -3.44535697e-25 -8.37370044e-26] energy per atom = -8.550090450787868 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0