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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 14:55:19 -354.501204 8.204456 BFGS: 1 14:55:19 -356.428036 8.243443 BFGS: 2 14:55:20 -357.747938 8.157473 BFGS: 3 14:55:21 -359.069397 8.260387 BFGS: 4 14:55:22 -360.437272 8.747418 BFGS: 5 14:55:22 -361.999885 9.312997 BFGS: 6 14:55:23 -363.598280 9.938405 BFGS: 7 14:55:24 -365.116733 8.609429 BFGS: 8 14:55:25 -366.694310 6.692321 BFGS: 9 14:55:25 -368.352759 6.836184 BFGS: 10 14:55:26 -369.462378 7.702122 BFGS: 11 14:55:27 -370.100461 4.181678 BFGS: 12 14:55:27 -370.157276 6.535289 BFGS: 13 14:55:28 -370.164871 6.916838 BFGS: 14 14:55:28 -369.393830 9.882317 BFGS: 15 14:55:29 -370.362474 2.670225 BFGS: 16 14:55:30 -370.383954 3.987912 BFGS: 17 14:55:30 -370.428007 0.690090 BFGS: 18 14:55:30 -370.431078 0.492272 BFGS: 19 14:55:31 -370.435632 0.400082 BFGS: 20 14:55:31 -370.436865 0.529097 BFGS: 21 14:55:32 -370.437838 0.584418 BFGS: 22 14:55:32 -370.441341 0.630696 BFGS: 23 14:55:33 -370.444718 0.559255 BFGS: 24 14:55:33 -370.447719 0.398785 BFGS: 25 14:55:34 -370.448702 0.413788 BFGS: 26 14:55:34 -370.449233 0.371264 BFGS: 27 14:55:35 -370.449591 0.382187 BFGS: 28 14:55:35 -370.453577 0.398767 BFGS: 29 14:55:35 -370.457580 0.446512 BFGS: 30 14:55:36 -370.460521 0.373915 BFGS: 31 14:55:36 -370.461090 0.232784 BFGS: 32 14:55:36 -370.461222 0.214415 BFGS: 33 14:55:37 -370.461269 0.220893 BFGS: 34 14:55:37 -370.461290 0.232105 BFGS: 35 14:55:37 -370.461294 0.233409 BFGS: 36 14:55:38 -370.461397 0.273030 BFGS: 37 14:55:38 -370.461581 0.317212 BFGS: 38 14:55:38 -370.462005 0.364436 BFGS: 39 14:55:38 -370.462618 0.360588 BFGS: 40 14:55:39 -370.463146 0.274089 BFGS: 41 14:55:39 -370.463345 0.230343 BFGS: 42 14:55:39 -370.463380 0.214324 BFGS: 43 14:55:39 -370.463390 0.209617 BFGS: 44 14:55:39 -370.463397 0.205254 BFGS: 45 14:55:40 -370.463399 0.204562 BFGS: 46 14:55:40 -370.463422 0.200215 BFGS: 47 14:55:40 -370.463464 0.195050 BFGS: 48 14:55:41 -370.463590 0.208298 BFGS: 49 14:55:41 -370.463898 0.236581 BFGS: 50 14:55:41 -370.464688 0.277328 BFGS: 51 14:55:41 -370.466540 0.324460 BFGS: 52 14:55:42 -370.470336 0.378912 BFGS: 53 14:55:42 -370.475894 0.370377 BFGS: 54 14:55:42 -370.479883 0.172901 BFGS: 55 14:55:42 -370.480888 0.038626 BFGS: 56 14:55:42 -370.480996 0.008828 BFGS: 57 14:55:43 -370.481001 0.003890 BFGS: 58 14:55:43 -370.481002 0.000603 BFGS: 59 14:55:43 -370.481002 0.000092 BFGS: 60 14:55:43 -370.481002 0.000007 BFGS: 61 14:55:43 -370.481002 0.000000 BFGS: 62 14:55:44 -370.481002 0.000000 BFGS: 63 14:55:44 -370.481002 0.000000 Minimization converged after 63 steps. Maximum force component: 5.265335034552288e-09 eV/Angstrom Maximum stress component: 2.3568339870677627e-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 = [[6.85592683e-31 1.29390570e-30 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] [7.13879005e-31 1.42775801e-30 6.73484451e-01] [0.00000000e+00 6.69261567e-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] [8.61073633e-31 1.60622776e-30 7.08272148e-01] [0.00000000e+00 6.69261567e-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] [5.59319667e-31 1.42775801e-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] [5.84617187e-31 1.51699289e-30 8.03008369e-01] [0.00000000e+00 3.34630784e-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] [1.02940446e-30 2.67704627e-30 9.09612589e-01] [0.00000000e+00 1.89624111e-31 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] [9.13055781e-31 1.51699289e-30 9.46883907e-01] [0.00000000e+00 1.28275134e-31 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([[2.5519677853183285, 1.8999434548260838e-18, 3.1664548527463134e-17], [-1.2759838926591642, 2.210068931725185, 4.19364840000746e-17], [5.467216126580044e-16, 1.1494575126453835e-15, 43.97981080459253]]) forces = [[ 6.97518491e-27 1.46665331e-26 5.61139308e-10] [-6.97507307e-27 -1.46663394e-26 -5.61139308e-10] [ 6.97518491e-27 1.46665331e-26 5.61139308e-10] [-6.97496122e-27 -1.46661457e-26 -5.61139308e-10] [ 6.97518491e-27 1.46663394e-26 5.61139308e-10] [-6.97479346e-27 -1.46665331e-26 -5.61139308e-10] [-3.14314195e-27 -6.60663337e-27 -2.52793619e-10] [ 3.14370116e-27 6.60634279e-27 2.52793619e-10] [-3.14308603e-27 -6.60663337e-27 -2.52793619e-10] [ 3.14314195e-27 6.60663337e-27 2.52793619e-10] [-3.14330971e-27 -6.60682708e-27 -2.52793619e-10] [ 3.14319787e-27 6.60663337e-27 2.52793619e-10] [ 8.74718835e-27 1.83906101e-26 7.03657216e-10] [-8.74716214e-27 -1.83907070e-26 -7.03657216e-10] [ 8.74716039e-27 1.83907070e-26 7.03657216e-10] [-8.74707651e-27 -1.83907070e-26 -7.03657216e-10] [ 8.74718835e-27 1.83906101e-26 7.03657216e-10] [-8.74713243e-27 -1.83907070e-26 -7.03657216e-10] [-6.54544076e-26 -1.37614744e-25 -5.26533503e-09] [ 6.54545194e-26 1.37614841e-25 5.26533503e-09] [-6.54544076e-26 -1.37614647e-25 -5.26533503e-09] [ 6.54540720e-26 1.37614937e-25 5.26533503e-09] [-6.54542957e-26 -1.37614744e-25 -5.26533503e-09] [ 6.54544076e-26 1.37614937e-25 5.26533503e-09] [ 9.28670742e-27 1.95247729e-26 7.47044419e-10] [-9.28654315e-27 -1.95249667e-26 -7.47044419e-10] [ 9.28654315e-27 1.95247729e-26 7.47044419e-10] [-9.28648723e-27 -1.95251604e-26 -7.47044419e-10] [ 9.28673887e-27 1.95248214e-26 7.47044419e-10] [-9.28631947e-27 -1.95251604e-26 -7.47044419e-10] [-3.82155386e-26 -8.03478905e-26 -3.07420496e-09] [ 3.82157623e-26 8.03476968e-26 3.07420496e-09] [-3.82155386e-26 -8.03480842e-26 -3.07420496e-09] [ 3.82152590e-26 8.03479873e-26 3.07420496e-09] [-3.82153708e-26 -8.03478905e-26 -3.07420496e-09] [ 3.82155386e-26 8.03478905e-26 3.07420496e-09] [-3.37925783e-26 -7.10463157e-26 -2.71833997e-09] [ 3.37927740e-26 7.10466063e-26 2.71833997e-09] [-3.37925923e-26 -7.10464610e-26 -2.71833997e-09] [ 3.37925503e-26 7.10464126e-26 2.71833997e-09] [-3.37926484e-26 -7.10462189e-26 -2.71833997e-09] [ 3.37928859e-26 7.10466063e-26 2.71833997e-09]] stress = [-2.35683399e-10 -2.35683399e-10 -1.44102779e-10 2.14137224e-25 -3.48985482e-25 -2.10175170e-26] energy per atom = -8.718084778407315 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0