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 14:32:00 -96.926632 13.6154 BFGS: 1 14:32:00 -98.948374 13.7126 BFGS: 2 14:32:00 -100.864960 14.8655 BFGS: 3 14:32:00 -102.254137 4.4500 BFGS: 4 14:32:01 -102.115965 6.1994 BFGS: 5 14:32:01 -102.639364 2.7984 BFGS: 6 14:32:01 -102.401970 4.4001 BFGS: 7 14:32:01 -102.677722 2.6514 BFGS: 8 14:32:01 -102.445677 3.0301 BFGS: 9 14:32:01 -102.660091 2.0002 BFGS: 10 14:32:01 -102.185605 3.3103 BFGS: 11 14:32:02 -102.525339 4.1522 BFGS: 12 14:32:02 -102.284559 4.0585 BFGS: 13 14:32:02 -102.654135 2.2404 BFGS: 14 14:32:02 -102.239960 2.8380 BFGS: 15 14:32:02 -102.575615 4.0023 BFGS: 16 14:32:02 -102.424146 3.2400 BFGS: 17 14:32:02 -102.684115 2.1368 BFGS: 18 14:32:02 -102.301743 2.8057 BFGS: 19 14:32:03 -102.620626 3.6846 BFGS: 20 14:32:03 -102.504759 3.0210 BFGS: 21 14:32:03 -102.703078 1.9421 BFGS: 22 14:32:03 -102.333875 2.6943 BFGS: 23 14:32:03 -102.621904 3.4489 BFGS: 24 14:32:03 -102.550769 2.9070 BFGS: 25 14:32:03 -102.721478 1.6604 BFGS: 26 14:32:04 -102.467076 3.4168 BFGS: 27 14:32:04 -102.740914 1.5419 BFGS: 28 14:32:04 -102.653424 2.2807 BFGS: 29 14:32:04 -102.746393 1.0644 BFGS: 30 14:32:04 -102.709539 2.5311 BFGS: 31 14:32:04 -102.755406 0.1554 BFGS: 32 14:32:04 -102.755607 0.1201 BFGS: 33 14:32:04 -102.755782 0.0689 BFGS: 34 14:32:05 -102.755907 0.0334 BFGS: 35 14:32:05 -102.755922 0.0206 BFGS: 36 14:32:05 -102.755938 0.0196 BFGS: 37 14:32:05 -102.755950 0.0235 BFGS: 38 14:32:05 -102.755958 0.0210 BFGS: 39 14:32:05 -102.755963 0.0144 BFGS: 40 14:32:05 -102.755969 0.0194 BFGS: 41 14:32:05 -102.755979 0.0210 BFGS: 42 14:32:05 -102.755986 0.0134 BFGS: 43 14:32:06 -102.755989 0.0049 BFGS: 44 14:32:06 -102.755989 0.0008 BFGS: 45 14:32:06 -102.755989 0.0000 BFGS: 46 14:32:06 -102.755989 0.0000 BFGS: 47 14:32:06 -102.755989 0.0000 BFGS: 48 14:32:06 -102.755989 0.0000 BFGS: 49 14:32:06 -102.755989 0.0000 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