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 15:49:38 -354.501204 8.2045 BFGS: 1 15:49:38 -356.428036 8.2434 BFGS: 2 15:49:38 -357.747938 8.1575 BFGS: 3 15:49:39 -359.069397 8.2604 BFGS: 4 15:49:40 -360.437272 8.7474 BFGS: 5 15:49:42 -361.999885 9.3130 BFGS: 6 15:49:43 -363.598280 9.9384 BFGS: 7 15:49:43 -365.116733 8.6094 BFGS: 8 15:49:44 -366.694310 6.6923 BFGS: 9 15:49:44 -368.352759 6.8362 BFGS: 10 15:49:45 -369.462378 7.7021 BFGS: 11 15:49:45 -370.100461 4.1817 BFGS: 12 15:49:45 -370.157276 6.5353 BFGS: 13 15:49:46 -370.164871 6.9168 BFGS: 14 15:49:46 -369.393830 9.8823 BFGS: 15 15:49:47 -370.362474 2.6702 BFGS: 16 15:49:47 -370.383954 3.9879 BFGS: 17 15:49:48 -370.428007 0.6901 BFGS: 18 15:49:48 -370.431078 0.4923 BFGS: 19 15:49:48 -370.435632 0.4001 BFGS: 20 15:49:49 -370.436865 0.5291 BFGS: 21 15:49:49 -370.437838 0.5844 BFGS: 22 15:49:50 -370.441341 0.6307 BFGS: 23 15:49:50 -370.444718 0.5593 BFGS: 24 15:49:51 -370.447719 0.3988 BFGS: 25 15:49:51 -370.448702 0.4138 BFGS: 26 15:49:51 -370.449233 0.3713 BFGS: 27 15:49:52 -370.449591 0.3822 BFGS: 28 15:49:52 -370.453577 0.3988 BFGS: 29 15:49:53 -370.457580 0.4465 BFGS: 30 15:49:53 -370.460521 0.3739 BFGS: 31 15:49:53 -370.461090 0.2328 BFGS: 32 15:49:53 -370.461222 0.2144 BFGS: 33 15:49:54 -370.461269 0.2209 BFGS: 34 15:49:54 -370.461290 0.2321 BFGS: 35 15:49:55 -370.461294 0.2334 BFGS: 36 15:49:55 -370.461397 0.2730 BFGS: 37 15:49:55 -370.461581 0.3172 BFGS: 38 15:49:56 -370.462005 0.3644 BFGS: 39 15:49:56 -370.462618 0.3606 BFGS: 40 15:49:57 -370.463146 0.2741 BFGS: 41 15:49:57 -370.463345 0.2303 BFGS: 42 15:49:58 -370.463380 0.2143 BFGS: 43 15:49:58 -370.463390 0.2096 BFGS: 44 15:49:59 -370.463397 0.2053 BFGS: 45 15:49:59 -370.463399 0.2046 BFGS: 46 15:49:59 -370.463422 0.2002 BFGS: 47 15:50:00 -370.463464 0.1951 BFGS: 48 15:50:00 -370.463590 0.2083 BFGS: 49 15:50:01 -370.463898 0.2366 BFGS: 50 15:50:01 -370.464688 0.2773 BFGS: 51 15:50:01 -370.466540 0.3245 BFGS: 52 15:50:02 -370.470336 0.3789 BFGS: 53 15:50:02 -370.475894 0.3704 BFGS: 54 15:50:03 -370.479883 0.1729 BFGS: 55 15:50:03 -370.480888 0.0386 BFGS: 56 15:50:04 -370.480996 0.0088 BFGS: 57 15:50:04 -370.481001 0.0039 BFGS: 58 15:50:04 -370.481002 0.0006 BFGS: 59 15:50:05 -370.481002 0.0001 BFGS: 60 15:50:05 -370.481002 0.0000 BFGS: 61 15:50:05 -370.481002 0.0000 BFGS: 62 15:50:06 -370.481002 0.0000 BFGS: 63 15:50:06 -370.481002 0.0000 Minimization converged after 63 steps. Maximum force component: 5.26393131462909e-09 eV/Angstrom Maximum stress component: 2.355767977029314e-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 = [[4.11910453e-31 6.69261567e-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] [6.39373551e-31 8.92348757e-31 6.73484451e-01] [0.00000000e+00 5.35409254e-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] [3.74657726e-31 4.01556940e-31 7.08272148e-01] [0.00000000e+00 4.01556940e-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] [7.03310906e-31 9.81583632e-31 7.68630148e-01] [0.00000000e+00 2.45395908e-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] [7.55293055e-31 8.92348757e-31 8.03008369e-01] [0.00000000e+00 2.45395908e-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] [1.20424165e-30 1.24928826e-30 9.09612589e-01] [0.00000000e+00 1.17120774e-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] [2.61727024e-31 4.46174378e-31 9.46883907e-01] [0.00000000e+00 7.25033365e-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, 5.5975685285975014e-18, 3.166455046709736e-17], [-1.275983892659164, 2.210068931725187, 4.1936486098353103e-17], [5.46721646113266e-16, 1.1494575737096432e-15, 43.97981080459251]]) forces = [[ 6.97288088e-27 1.46612427e-26 5.60951682e-10] [-6.97296476e-27 -1.46612427e-26 -5.60951682e-10] [ 6.97274108e-27 1.46612427e-26 5.60951682e-10] [-6.97290884e-27 -1.46612427e-26 -5.60951682e-10] [ 6.97285292e-27 1.46612427e-26 5.60951682e-10] [-6.97296476e-27 -1.46612427e-26 -5.60951682e-10] [-3.15849551e-27 -6.64055275e-27 -2.54069172e-10] [ 3.15849551e-27 6.64055275e-27 2.54069172e-10] [-3.15849551e-27 -6.64055275e-27 -2.54069172e-10] [ 3.15848327e-27 6.64055275e-27 2.54069172e-10] [-3.15855143e-27 -6.64045590e-27 -2.54069172e-10] [ 3.15860735e-27 6.64055275e-27 2.54069172e-10] [ 8.75750959e-27 1.84125243e-26 7.04491940e-10] [-8.75756551e-27 -1.84128149e-26 -7.04491940e-10] [ 8.75745367e-27 1.84126212e-26 7.04491940e-10] [-8.75767735e-27 -1.84128149e-26 -7.04491940e-10] [ 8.75762143e-27 1.84125243e-26 7.04491940e-10] [-8.75759347e-27 -1.84127665e-26 -7.04491940e-10] [-6.54371015e-26 -1.37578209e-25 -5.26393131e-09] [ 6.54371574e-26 1.37578209e-25 5.26393131e-09] [-6.54370735e-26 -1.37578160e-25 -5.26393131e-09] [ 6.54372972e-26 1.37578257e-25 5.26393131e-09] [-6.54371853e-26 -1.37578257e-25 -5.26393131e-09] [ 6.54371853e-26 1.37578257e-25 5.26393131e-09] [ 9.28848367e-27 1.95287351e-26 7.47195976e-10] [-9.28842775e-27 -1.95287351e-26 -7.47195976e-10] [ 9.28853959e-27 1.95287351e-26 7.47195976e-10] [-9.28847668e-27 -1.95287351e-26 -7.47195976e-10] [ 9.28853959e-27 1.95287351e-26 7.47195976e-10] [-9.28853959e-27 -1.95287351e-26 -7.47195976e-10] [-3.81909235e-26 -8.02949066e-26 -3.07218868e-09] [ 3.81907558e-26 8.02948098e-26 3.07218868e-09] [-3.81909515e-26 -8.02948582e-26 -3.07218868e-09] [ 3.81907558e-26 8.02948098e-26 3.07218868e-09] [-3.81909235e-26 -8.02949066e-26 -3.07218868e-09] [ 3.81907558e-26 8.02948098e-26 3.07218868e-09] [-3.37720535e-26 -7.10039824e-26 -2.71670898e-09] [ 3.37719696e-26 7.10040309e-26 2.71670898e-09] [-3.37720256e-26 -7.10039824e-26 -2.71670898e-09] [ 3.37718298e-26 7.10041761e-26 2.71670898e-09] [-3.37718298e-26 -7.10039824e-26 -2.71670898e-09] [ 3.37718298e-26 7.10041761e-26 2.71670898e-09]] stress = [-2.35576798e-10 -2.35576798e-10 -1.44000463e-10 2.13986782e-25 -3.48736957e-25 3.00394656e-26] energy per atom = -8.718084778407327 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0