element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 14:14:54 -129.265951 13.5746 BFGS: 1 14:14:55 -131.293062 13.6046 BFGS: 2 14:14:55 -133.306836 14.0693 BFGS: 3 14:14:55 -135.307208 13.4053 BFGS: 4 14:14:55 -136.606787 4.5445 BFGS: 5 14:14:55 -136.666515 4.3629 BFGS: 6 14:14:56 -136.941648 1.9392 BFGS: 7 14:14:56 -136.941214 3.5138 BFGS: 8 14:14:56 -136.996770 2.2415 BFGS: 9 14:14:57 -137.053822 0.6087 BFGS: 10 14:14:57 -137.060975 0.3926 BFGS: 11 14:14:57 -137.062903 0.3586 BFGS: 12 14:14:57 -137.064043 0.2203 BFGS: 13 14:14:58 -137.064666 0.0382 BFGS: 14 14:14:58 -137.064687 0.0227 BFGS: 15 14:14:58 -137.064710 0.0183 BFGS: 16 14:14:58 -137.064751 0.0392 BFGS: 17 14:14:59 -137.064764 0.0442 BFGS: 18 14:14:59 -137.064770 0.0401 BFGS: 19 14:14:59 -137.064786 0.0588 BFGS: 20 14:15:00 -137.064789 0.0615 BFGS: 21 14:15:00 -137.064824 0.0724 BFGS: 22 14:15:00 -137.064855 0.0610 BFGS: 23 14:15:01 -137.064881 0.0261 BFGS: 24 14:15:01 -137.064887 0.0045 BFGS: 25 14:15:01 -137.064887 0.0004 BFGS: 26 14:15:02 -137.064887 0.0001 BFGS: 27 14:15:02 -137.064887 0.0000 BFGS: 28 14:15:03 -137.064887 0.0000 BFGS: 29 14:15:03 -137.064887 0.0000 Minimization converged after 29 steps. Maximum force component: 1.540935235839092e-09 eV/Angstrom Maximum stress component: 1.408480211963662e-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'] basis = [[0.00000000e+00 1.28410021e-34 4.68447114e-02] [0.00000000e+00 0.00000000e+00 5.46844711e-01] [2.89853156e-34 0.00000000e+00 9.53155289e-01] [0.00000000e+00 3.14385690e-34 4.53155289e-01] [3.33333333e-01 6.66666667e-01 7.81366557e-02] [6.66666667e-01 3.33333333e-01 5.78136656e-01] [6.66666667e-01 3.33333333e-01 9.21863344e-01] [3.33333333e-01 6.66666667e-01 4.21863344e-01] [3.33333333e-01 6.66666667e-01 1.71822377e-01] [6.66666667e-01 3.33333333e-01 6.71822377e-01] [6.66666667e-01 3.33333333e-01 8.28177623e-01] [3.33333333e-01 6.66666667e-01 3.28177623e-01] [3.33333333e-01 6.66666667e-01 7.96827293e-01] [6.66666667e-01 3.33333333e-01 2.96827293e-01] [6.66666667e-01 3.33333333e-01 2.03172707e-01] [3.33333333e-01 6.66666667e-01 7.03172707e-01]] cellpar = Cell([[2.5605612651593628, -1.0864322786491959e-17, -5.308159292268655e-34], [-1.2802806325796814, 2.217511103574432, -1.0631019539714802e-33], [-3.427231619114084e-33, -1.0113490011155724e-32, 16.747686793600646]]) forces = [[ 9.67881533e-31 -5.10214780e-31 -2.60001313e-10] [-1.68327223e-31 2.91551303e-31 -2.60001313e-10] [-5.04981669e-31 -1.57005850e-43 2.60001313e-10] [ 2.94572640e-31 -2.18663477e-31 2.60001313e-10] [ 3.57695349e-31 3.64439128e-32 7.12678107e-10] [-1.45841809e-43 -4.30367668e-43 7.12678107e-10] [ 8.41636116e-32 4.30367311e-43 -7.12678107e-10] [ 8.41636116e-32 -1.45775651e-31 -7.12678107e-10] [ 1.17829056e-30 -2.91551303e-31 -3.72481541e-10] [-1.03100424e-30 5.46658693e-31 -3.72481541e-10] [-1.17829056e-30 2.91551303e-31 3.72481541e-10] [ 1.03626447e-30 -5.55769671e-31 3.72481541e-10] [-3.36654446e-31 -9.30529057e-43 1.54093524e-09] [ 7.78513407e-31 -8.92875865e-31 1.54093524e-09] [ 3.36654446e-31 9.30529057e-43 -1.54093524e-09] [-7.36431601e-31 8.92875865e-31 -1.54093524e-09]] stress = [1.10917818e-10 1.10917818e-10 1.40848021e-10 1.77010308e-32 6.13181695e-33 5.22645142e-26] energy per atom = -8.458319414981215 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0