element(s): ['C'] AFLOW prototype label: A_hP12_194_e2f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.18686753] [0.33333333 0.66666667 0.52076763] [0.33333333 0.66666667 0.6450971 ]] spacegroup = 194 cell = [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]] ========================================= Step Time Energy fmax BFGS: 0 15:25:50 -96.926632 13.615441 BFGS: 1 15:25:50 -98.948374 13.712645 BFGS: 2 15:25:51 -100.864960 14.865507 BFGS: 3 15:25:51 -102.254137 4.450014 BFGS: 4 15:25:51 -102.115965 6.199422 BFGS: 5 15:25:51 -102.639364 2.798402 BFGS: 6 15:25:51 -102.401970 4.400050 BFGS: 7 15:25:51 -102.677722 2.651373 BFGS: 8 15:25:51 -102.445677 3.030126 BFGS: 9 15:25:52 -102.660091 2.000212 BFGS: 10 15:25:52 -102.185605 3.310321 BFGS: 11 15:25:52 -102.525339 4.152159 BFGS: 12 15:25:52 -102.284559 4.058540 BFGS: 13 15:25:52 -102.654135 2.240441 BFGS: 14 15:25:52 -102.239960 2.837975 BFGS: 15 15:25:52 -102.575615 4.002299 BFGS: 16 15:25:53 -102.424146 3.239959 BFGS: 17 15:25:53 -102.684115 2.136797 BFGS: 18 15:25:53 -102.301743 2.805660 BFGS: 19 15:25:53 -102.620626 3.684608 BFGS: 20 15:25:53 -102.504759 3.020986 BFGS: 21 15:25:53 -102.703078 1.942102 BFGS: 22 15:25:53 -102.333875 2.694259 BFGS: 23 15:25:53 -102.621904 3.448854 BFGS: 24 15:25:54 -102.550769 2.906965 BFGS: 25 15:25:54 -102.721478 1.660410 BFGS: 26 15:25:54 -102.467076 3.416840 BFGS: 27 15:25:54 -102.740914 1.541861 BFGS: 28 15:25:54 -102.653424 2.280740 BFGS: 29 15:25:54 -102.746393 1.064398 BFGS: 30 15:25:54 -102.709539 2.531150 BFGS: 31 15:25:54 -102.755406 0.155448 BFGS: 32 15:25:55 -102.755607 0.120104 BFGS: 33 15:25:55 -102.755782 0.068866 BFGS: 34 15:25:55 -102.755907 0.033412 BFGS: 35 15:25:55 -102.755922 0.020568 BFGS: 36 15:25:55 -102.755938 0.019623 BFGS: 37 15:25:55 -102.755950 0.023514 BFGS: 38 15:25:55 -102.755958 0.020988 BFGS: 39 15:25:55 -102.755963 0.014396 BFGS: 40 15:25:56 -102.755969 0.019414 BFGS: 41 15:25:56 -102.755979 0.021049 BFGS: 42 15:25:56 -102.755986 0.013441 BFGS: 43 15:25:56 -102.755989 0.004946 BFGS: 44 15:25:56 -102.755989 0.000792 BFGS: 45 15:25:56 -102.755989 0.000032 BFGS: 46 15:25:56 -102.755989 0.000004 BFGS: 47 15:25:56 -102.755989 0.000000 BFGS: 48 15:25:57 -102.755989 0.000000 BFGS: 49 15:25:57 -102.755989 0.000000 Minimization converged after 49 steps. Maximum force component: 8.682258586809177e-09 eV/Angstrom Maximum stress component: 4.894704928917203e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 1.87576526e-01] [6.93796342e-34 0.00000000e+00 6.87576526e-01] [1.17052269e-33 0.00000000e+00 8.12423474e-01] [0.00000000e+00 1.37863416e-33 3.12423474e-01] [3.33333333e-01 6.66666667e-01 5.20872094e-01] [6.66666667e-01 3.33333333e-01 2.08720938e-02] [6.66666667e-01 3.33333333e-01 4.79127906e-01] [3.33333333e-01 6.66666667e-01 9.79127906e-01] [3.33333333e-01 6.66666667e-01 6.45758742e-01] [6.66666667e-01 3.33333333e-01 1.45758742e-01] [6.66666667e-01 3.33333333e-01 3.54241258e-01] [3.33333333e-01 6.66666667e-01 8.54241258e-01]] cellpar = Cell([[2.5602093588530126, -3.1415597691181256e-18, -9.770798069501737e-36], [-1.2801046794265063, 2.2172063437733787, -1.1567128246016885e-35], [3.080956635778599e-36, 3.5265560691728847e-35, 12.564616731250911]]) forces = [[-3.36608179e-31 2.91511234e-31 2.26836364e-09] [-1.68304089e-31 6.36690415e-45 2.26836364e-09] [-5.56223095e-46 -6.36669763e-45 -2.26836364e-09] [-5.56223095e-46 -6.36669763e-45 -2.26836364e-09] [ 1.68304089e-31 -2.91511234e-31 1.24594108e-09] [ 3.05515920e-46 3.49702755e-45 1.24594108e-09] [-1.68304089e-31 2.91511234e-31 -1.24594108e-09] [-3.05515920e-46 -3.49702755e-45 -1.24594108e-09] [-8.41520447e-31 5.83022468e-31 -8.68225859e-09] [ 1.00982454e-30 -2.91511234e-31 -8.68225859e-09] [ 1.00982454e-30 -5.83022468e-31 8.68225859e-09] [-1.17812863e-30 5.83022468e-31 8.68225859e-09]] stress = [-2.35446074e-10 -2.35446074e-10 -4.89470493e-10 -7.07921471e-33 4.08718652e-33 2.82032929e-26] energy per atom = -8.454763063760648 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0