element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 15:56:12 -354.501204 8.204456 BFGS: 1 15:56:14 -356.428036 8.243443 BFGS: 2 15:56:14 -357.747938 8.157473 BFGS: 3 15:56:15 -359.069397 8.260387 BFGS: 4 15:56:15 -360.437272 8.747418 BFGS: 5 15:56:16 -361.999885 9.312997 BFGS: 6 15:56:18 -363.598280 9.938405 BFGS: 7 15:56:18 -365.116733 8.609429 BFGS: 8 15:56:18 -366.694310 6.692321 BFGS: 9 15:56:19 -368.352759 6.836184 BFGS: 10 15:56:20 -369.462378 7.702122 BFGS: 11 15:56:21 -370.100461 4.181678 BFGS: 12 15:56:21 -370.157276 6.535289 BFGS: 13 15:56:22 -370.164871 6.916838 BFGS: 14 15:56:22 -369.393830 9.882317 BFGS: 15 15:56:23 -370.362474 2.670225 BFGS: 16 15:56:23 -370.383954 3.987912 BFGS: 17 15:56:24 -370.428007 0.690090 BFGS: 18 15:56:24 -370.431078 0.492272 BFGS: 19 15:56:25 -370.435632 0.400082 BFGS: 20 15:56:25 -370.436865 0.529097 BFGS: 21 15:56:25 -370.437838 0.584418 BFGS: 22 15:56:26 -370.441341 0.630696 BFGS: 23 15:56:26 -370.444718 0.559255 BFGS: 24 15:56:27 -370.447719 0.398785 BFGS: 25 15:56:27 -370.448702 0.413788 BFGS: 26 15:56:27 -370.449233 0.371264 BFGS: 27 15:56:28 -370.449591 0.382187 BFGS: 28 15:56:28 -370.453577 0.398767 BFGS: 29 15:56:29 -370.457580 0.446512 BFGS: 30 15:56:29 -370.460521 0.373915 BFGS: 31 15:56:30 -370.461090 0.232784 BFGS: 32 15:56:31 -370.461222 0.214415 BFGS: 33 15:56:31 -370.461269 0.220893 BFGS: 34 15:56:32 -370.461290 0.232105 BFGS: 35 15:56:32 -370.461294 0.233409 BFGS: 36 15:56:33 -370.461397 0.273030 BFGS: 37 15:56:33 -370.461581 0.317212 BFGS: 38 15:56:34 -370.462005 0.364436 BFGS: 39 15:56:34 -370.462618 0.360588 BFGS: 40 15:56:35 -370.463146 0.274089 BFGS: 41 15:56:36 -370.463345 0.230343 BFGS: 42 15:56:36 -370.463380 0.214324 BFGS: 43 15:56:37 -370.463390 0.209617 BFGS: 44 15:56:37 -370.463397 0.205254 BFGS: 45 15:56:38 -370.463399 0.204562 BFGS: 46 15:56:39 -370.463422 0.200215 BFGS: 47 15:56:39 -370.463464 0.195050 BFGS: 48 15:56:40 -370.463590 0.208298 BFGS: 49 15:56:40 -370.463898 0.236581 BFGS: 50 15:56:41 -370.464688 0.277328 BFGS: 51 15:56:41 -370.466540 0.324460 BFGS: 52 15:56:42 -370.470336 0.378912 BFGS: 53 15:56:43 -370.475894 0.370377 BFGS: 54 15:56:43 -370.479883 0.172901 BFGS: 55 15:56:44 -370.480888 0.038626 BFGS: 56 15:56:45 -370.480996 0.008828 BFGS: 57 15:56:45 -370.481001 0.003890 BFGS: 58 15:56:45 -370.481002 0.000603 BFGS: 59 15:56:46 -370.481002 0.000092 BFGS: 60 15:56:46 -370.481002 0.000007 BFGS: 61 15:56:47 -370.481002 0.000000 BFGS: 62 15:56:47 -370.481002 0.000000 BFGS: 63 15:56:48 -370.481002 0.000000 Minimization converged after 63 steps. Maximum force component: 5.2677060602393844e-09 eV/Angstrom Maximum stress component: 2.3569073892645453e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[4.62505494e-31 8.47731319e-31 5.18414301e-01] [0.00000000e+00 1.01663372e-16 4.81585699e-01] [6.66666667e-01 3.33333333e-01 8.51747634e-01] [6.66666667e-01 3.33333333e-01 8.14919033e-01] [3.33333333e-01 6.66666667e-01 1.85080967e-01] [3.33333333e-01 6.66666667e-01 1.48252366e-01] [3.85225825e-31 8.47731319e-31 6.73484451e-01] [0.00000000e+00 2.90013346e-31 3.26515549e-01] [6.66666667e-01 3.33333333e-01 6.81778441e-03] [6.66666667e-01 3.33333333e-01 6.59848882e-01] [3.33333333e-01 6.66666667e-01 3.40151118e-01] [3.33333333e-01 6.66666667e-01 9.93182216e-01] [3.37619585e-31 7.13879005e-31 7.08272148e-01] [0.00000000e+00 3.79248222e-31 2.91727852e-01] [6.66666667e-01 3.33333333e-01 4.16054817e-02] [6.66666667e-01 3.33333333e-01 6.25061185e-01] [3.33333333e-01 6.66666667e-01 3.74938815e-01] [3.33333333e-01 6.66666667e-01 9.58394518e-01] [6.82603881e-31 1.24928826e-30 7.68630148e-01] [0.00000000e+00 4.23865659e-31 2.31369852e-01] [6.66666667e-01 3.33333333e-01 1.01963481e-01] [6.66666667e-01 3.33333333e-01 5.64703186e-01] [3.33333333e-01 6.66666667e-01 4.35296814e-01] [3.33333333e-01 6.66666667e-01 8.98036519e-01] [8.10478592e-31 1.42775801e-30 8.03008369e-01] [0.00000000e+00 4.68483097e-31 1.96991631e-01] [6.66666667e-01 3.33333333e-01 1.36341702e-01] [6.66666667e-01 3.33333333e-01 5.30324964e-01] [3.33333333e-01 6.66666667e-01 4.69675036e-01] [3.33333333e-01 6.66666667e-01 8.63658298e-01] [2.70908015e-31 1.16005338e-30 9.09612589e-01] [0.00000000e+00 9.48120554e-32 9.03874109e-02] [6.66666667e-01 3.33333333e-01 2.42945922e-01] [6.66666667e-01 3.33333333e-01 4.23720744e-01] [3.33333333e-01 6.66666667e-01 5.76279256e-01] [3.33333333e-01 6.66666667e-01 7.57054078e-01] [8.74415947e-31 1.51699289e-30 9.46883907e-01] [0.00000000e+00 2.78858986e-32 5.31160926e-02] [6.66666667e-01 3.33333333e-01 2.80217241e-01] [6.66666667e-01 3.33333333e-01 3.86449426e-01] [3.33333333e-01 6.66666667e-01 6.13550574e-01] [3.33333333e-01 6.66666667e-01 7.19782759e-01]] cellpar = Cell([[2.551967785318328, -3.527650013052975e-18, 3.0141647334582975e-17], [-1.275983892659164, 2.2100689317251856, 4.345938923087321e-17], [5.204349761429651e-16, 1.1646341896925284e-15, 43.97981080459248]]) forces = [[ 6.62139408e-27 1.48163910e-26 5.59518909e-10] [-6.62117739e-27 -1.48164878e-26 -5.59518909e-10] [ 6.62128923e-27 1.48162941e-26 5.59518909e-10] [-6.62140107e-27 -1.48163910e-26 -5.59518909e-10] [ 6.62140107e-27 1.48162941e-26 5.59518909e-10] [-6.62117739e-27 -1.48164878e-26 -5.59518909e-10] [-2.95129491e-27 -6.60427554e-27 -2.49399383e-10] [ 2.95140675e-27 6.60432397e-27 2.49399383e-10] [-2.95157451e-27 -6.60437239e-27 -2.49399383e-10] [ 2.95141024e-27 6.60439661e-27 2.49399383e-10] [-2.95126695e-27 -6.60437239e-27 -2.49399383e-10] [ 2.95132287e-27 6.60427554e-27 2.49399383e-10] [ 8.35725266e-27 1.87024094e-26 7.06251089e-10] [-8.35669345e-27 -1.87027484e-26 -7.06251089e-10] [ 8.35716179e-27 1.87023246e-26 7.06251089e-10] [-8.35674937e-27 -1.87026999e-26 -7.06251089e-10] [ 8.35708490e-27 1.87023125e-26 7.06251089e-10] [-8.35687519e-27 -1.87026757e-26 -7.06251089e-10] [-6.23347009e-26 -1.39495040e-25 -5.26770606e-09] [ 6.23347743e-26 1.39495089e-25 5.26770606e-09] [-6.23350783e-26 -1.39494847e-25 -5.26770606e-09] [ 6.23351622e-26 1.39495089e-25 5.26770606e-09] [-6.23351622e-26 -1.39494798e-25 -5.26770606e-09] [ 6.23353859e-26 1.39494895e-25 5.26770606e-09] [ 8.86248604e-27 1.98327609e-26 7.48934462e-10] [-8.86240216e-27 -1.98326156e-26 -7.48934462e-10] [ 8.86240216e-27 1.98326156e-26 7.48934462e-10] [-8.86237420e-27 -1.98327609e-26 -7.48934462e-10] [ 8.86256992e-27 1.98327124e-26 7.48934462e-10] [-8.86240216e-27 -1.98326156e-26 -7.48934462e-10] [-3.63953814e-26 -8.14467538e-26 -3.07564939e-09] [ 3.63953150e-26 8.14469293e-26 3.07564939e-09] [-3.63951438e-26 -8.14470928e-26 -3.07564939e-09] [ 3.63954653e-26 8.14468022e-26 3.07564939e-09] [-3.63952416e-26 -8.14469959e-26 -3.07564939e-09] [ 3.63954513e-26 8.14468748e-26 3.07564939e-09] [-3.22002536e-26 -7.20573445e-26 -2.72109393e-09] [ 3.22002816e-26 7.20574413e-26 2.72109393e-09] [-3.22002816e-26 -7.20574413e-26 -2.72109393e-09] [ 3.22001698e-26 7.20573929e-26 2.72109393e-09] [-3.22003375e-26 -7.20573929e-26 -2.72109393e-09] [ 3.22001698e-26 7.20573929e-26 2.72109393e-09]] stress = [-2.35690739e-10 -2.35690739e-10 -1.44156404e-10 2.04446513e-25 -3.32197151e-25 -9.32966331e-26] energy per atom = -8.71808477840733 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0