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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== 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 15:45:40 -243.738921 14.2359 BFGS: 1 15:45:41 -245.985849 14.2016 BFGS: 2 15:45:41 -248.112475 14.1935 BFGS: 3 15:45:42 -250.105307 14.3938 BFGS: 4 15:45:42 -252.326299 15.0865 BFGS: 5 15:45:43 -254.404882 14.8804 BFGS: 6 15:45:43 -256.263859 11.2134 BFGS: 7 15:45:43 -257.685369 4.7219 BFGS: 8 15:45:43 -256.374528 8.8244 BFGS: 9 15:45:44 -257.967919 3.7176 BFGS: 10 15:45:44 -257.852827 4.2377 BFGS: 11 15:45:45 -258.232613 2.9539 BFGS: 12 15:45:46 -258.016186 4.5478 BFGS: 13 15:45:46 -258.295743 1.1931 BFGS: 14 15:45:47 -258.304174 1.3248 BFGS: 15 15:45:47 -258.318249 1.0285 BFGS: 16 15:45:48 -258.344728 0.7255 BFGS: 17 15:45:48 -258.354852 0.5005 BFGS: 18 15:45:49 -258.358324 0.3438 BFGS: 19 15:45:49 -258.359440 0.1751 BFGS: 20 15:45:50 -258.359691 0.0804 BFGS: 21 15:45:50 -258.359852 0.0525 BFGS: 22 15:45:50 -258.360328 0.1135 BFGS: 23 15:45:51 -258.361061 0.1515 BFGS: 24 15:45:51 -258.362010 0.1643 BFGS: 25 15:45:52 -258.362548 0.0930 BFGS: 26 15:45:52 -258.362660 0.0211 BFGS: 27 15:45:52 -258.362667 0.0018 BFGS: 28 15:45:53 -258.362667 0.0002 BFGS: 29 15:45:53 -258.362667 0.0000 BFGS: 30 15:45:53 -258.362667 0.0000 BFGS: 31 15:45:54 -258.362667 0.0000 BFGS: 32 15:45:54 -258.362667 0.0000 BFGS: 33 15:45:54 -258.362667 0.0000 BFGS: 34 15:45:55 -258.362667 0.0000 BFGS: 35 15:45:55 -258.362667 0.0000 Minimization converged after 35 steps. Maximum force component: 3.194250928481711e-09 eV/Angstrom Maximum stress component: 1.1655949927823384e-09 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 5.24960250e-01] [0.00000000e+00 1.01731947e-16 4.75039750e-01] [6.66666667e-01 3.33333333e-01 8.58293583e-01] [6.66666667e-01 3.33333333e-01 8.08373083e-01] [3.33333333e-01 6.66666667e-01 1.91626917e-01] [3.33333333e-01 6.66666667e-01 1.41706417e-01] [7.38768470e-18 0.00000000e+00 6.08376734e-01] [0.00000000e+00 1.01731947e-16 3.91623266e-01] [6.66666667e-01 3.33333333e-01 9.41710067e-01] [6.66666667e-01 3.33333333e-01 7.24956599e-01] [3.33333333e-01 6.66666667e-01 2.75043401e-01] [3.33333333e-01 6.66666667e-01 5.82899327e-02] [1.17652012e-17 0.00000000e+00 6.58304198e-01] [0.00000000e+00 1.01731947e-16 3.41695802e-01] [6.66666667e-01 3.33333333e-01 9.91637532e-01] [6.66666667e-01 3.33333333e-01 6.75029135e-01] [3.33333333e-01 6.66666667e-01 3.24970865e-01] [3.33333333e-01 6.66666667e-01 8.36246844e-03] [0.00000000e+00 0.00000000e+00 8.75048804e-01] [0.00000000e+00 0.00000000e+00 1.24951196e-01] [6.66666667e-01 3.33333333e-01 2.08382138e-01] [6.66666667e-01 3.33333333e-01 4.58284529e-01] [3.33333333e-01 6.66666667e-01 5.41715471e-01] [3.33333333e-01 6.66666667e-01 7.91617862e-01] [0.00000000e+00 0.00000000e+00 9.24957530e-01] [0.00000000e+00 0.00000000e+00 7.50424699e-02] [6.66666667e-01 3.33333333e-01 2.58290863e-01] [6.66666667e-01 3.33333333e-01 4.08375803e-01] [3.33333333e-01 6.66666667e-01 5.91624197e-01] [3.33333333e-01 6.66666667e-01 7.41709137e-01]] cellpar = Cell([[2.5567660817053333, -9.905981663721507e-18, -2.3304375831828577e-17], [-1.2783830408526662, 2.214224378291218, 2.3433738547705327e-17], [-5.152150354540832e-16, 1.6925858610523515e-16, 31.396914874159002]]) forces = [[ 1.57426092e-26 -5.17223313e-27 -9.59342348e-10] [-1.57428893e-26 5.17233017e-27 9.59342348e-10] [ 1.57430014e-26 -5.17252425e-27 -9.59342348e-10] [-1.57425532e-26 5.17213609e-27 9.59342348e-10] [ 1.57430014e-26 -5.17213609e-27 -9.59342348e-10] [-1.57430014e-26 5.17213609e-27 9.59342348e-10] [-4.92371004e-26 1.61757590e-26 3.00053246e-09] [ 4.92381649e-26 -1.61756620e-26 -3.00053246e-09] [-4.92372685e-26 1.61756620e-26 3.00053246e-09] [ 4.92383890e-26 -1.61756620e-26 -3.00053246e-09] [-4.92370444e-26 1.61756620e-26 3.00053246e-09] [ 4.92383890e-26 -1.61756620e-26 -3.00053246e-09] [-5.24165854e-26 1.72203729e-26 3.19425093e-09] [ 5.24176499e-26 -1.72200818e-26 -3.19425093e-09] [-5.24173697e-26 1.72205670e-26 3.19425093e-09] [ 5.24174818e-26 -1.72203729e-26 -3.19425093e-09] [-5.24165854e-26 1.72203729e-26 3.19425093e-09] [ 5.24181541e-26 -1.72199848e-26 -3.19425093e-09] [-4.48486474e-26 1.47331346e-26 2.73309235e-09] [ 4.48483113e-26 -1.47329405e-26 -2.73309235e-09] [-4.48484233e-26 1.47329405e-26 2.73309235e-09] [ 4.48483113e-26 -1.47333287e-26 -2.73309235e-09] [-4.48474149e-26 1.47325524e-26 2.73309235e-09] [ 4.48477510e-26 -1.47331346e-26 -2.73309235e-09] [ 4.77667775e-26 -1.56929204e-26 -2.91080548e-09] [-4.77668895e-26 1.56931145e-26 2.91080548e-09] [ 4.77665534e-26 -1.56927264e-26 -2.91080548e-09] [-4.77672257e-26 1.56929204e-26 2.91080548e-09] [ 4.77670016e-26 -1.56925323e-26 -2.91080548e-09] [-4.77671136e-26 1.56927264e-26 2.91080548e-09]] stress = [-1.16559499e-09 -1.16559499e-09 -1.14685823e-09 -1.08520119e-24 1.87149613e-24 4.31319258e-25] energy per atom = -8.503852856191704 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0