element(s):
['C']
AFLOW prototype label:
A_oC16_65_pq
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374']
model name:
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0.18519352 0.16660457 0. ]
[0.18446938 0.41082374 0.5 ]]
spacegroup = 65
cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]]
=========================================
Step Time Energy fmax
BFGS: 0 15:42:35 -115.531432 0.890561
BFGS: 1 15:42:35 -115.602827 0.315553
BFGS: 2 15:42:35 -115.611794 0.300837
BFGS: 3 15:42:35 -115.614011 0.294425
BFGS: 4 15:42:35 -115.619892 0.252300
BFGS: 5 15:42:35 -115.627154 0.184584
BFGS: 6 15:42:35 -115.633131 0.126440
BFGS: 7 15:42:35 -115.634862 0.088987
BFGS: 8 15:42:35 -115.635198 0.086495
BFGS: 9 15:42:35 -115.635467 0.079924
BFGS: 10 15:42:35 -115.636085 0.061946
BFGS: 11 15:42:35 -115.636947 0.067357
BFGS: 12 15:42:35 -115.637677 0.046798
BFGS: 13 15:42:35 -115.637919 0.014107
BFGS: 14 15:42:35 -115.637947 0.007012
BFGS: 15 15:42:35 -115.637949 0.005679
BFGS: 16 15:42:35 -115.637950 0.004939
BFGS: 17 15:42:35 -115.637954 0.004891
BFGS: 18 15:42:35 -115.637959 0.005068
BFGS: 19 15:42:35 -115.637966 0.003611
BFGS: 20 15:42:35 -115.637970 0.001304
BFGS: 21 15:42:35 -115.637971 0.000347
BFGS: 22 15:42:35 -115.637971 0.000033
BFGS: 23 15:42:35 -115.637971 0.000002
BFGS: 24 15:42:35 -115.637971 0.000000
BFGS: 25 15:42:35 -115.637971 0.000000
Minimization converged after 25 steps.
Maximum force component: 2.6583724804796205e-09 eV/Angstrom
Maximum stress component: 3.0247440060369993e-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 = [[1.82524975e-01 1.67288318e-01 2.03660137e-36]
[8.17475025e-01 8.32711682e-01 0.00000000e+00]
[8.17475025e-01 1.67288318e-01 8.47070061e-36]
[1.82524975e-01 8.32711682e-01 0.00000000e+00]
[6.82524975e-01 6.67288318e-01 6.78802070e-37]
[3.17475025e-01 3.32711682e-01 0.00000000e+00]
[3.17475025e-01 6.67288318e-01 5.95368517e-36]
[6.82524975e-01 3.32711682e-01 0.00000000e+00]
[1.87818211e-01 4.10473936e-01 5.00000000e-01]
[8.12181789e-01 5.89526064e-01 5.00000000e-01]
[8.12181789e-01 4.10473936e-01 5.00000000e-01]
[1.87818211e-01 5.89526064e-01 5.00000000e-01]
[6.87818211e-01 9.10473936e-01 5.00000000e-01]
[3.12181789e-01 8.95260638e-02 5.00000000e-01]
[3.12181789e-01 9.10473936e-01 5.00000000e-01]
[6.87818211e-01 8.95260638e-02 5.00000000e-01]]
cellpar = Cell([[4.209065952330142, -5.266607086135923e-37, 0.0], [-1.3318727057574864e-36, 8.750019837172891, 0.0], [0.0, 0.0, 2.518516523943217]])
forces = [[ 1.65971326e-09 -1.16748488e-09 0.00000000e+00]
[-1.65971326e-09 1.16748488e-09 0.00000000e+00]
[-1.65971326e-09 -1.16748488e-09 -4.96689806e-31]
[ 1.65971326e-09 1.16748488e-09 1.86258677e-31]
[ 1.65971326e-09 -1.16748488e-09 -1.45514592e-31]
[-1.65971326e-09 1.16748488e-09 0.00000000e+00]
[-1.65971326e-09 -1.16748488e-09 -1.24172452e-31]
[ 1.65971326e-09 1.16748488e-09 2.48344903e-31]
[ 2.65837248e-09 -2.62738994e-09 0.00000000e+00]
[-2.65837248e-09 2.62738994e-09 1.86258677e-31]
[-2.65837248e-09 -2.62738994e-09 -2.48344903e-31]
[ 2.65837248e-09 2.62738994e-09 -6.20862258e-32]
[ 2.65837248e-09 -2.62738994e-09 0.00000000e+00]
[-2.65837248e-09 2.62738994e-09 0.00000000e+00]
[-2.65837248e-09 -2.62738994e-09 -7.27572958e-32]
[ 2.65837248e-09 2.62738994e-09 0.00000000e+00]]
stress = [-1.60591660e-10 1.82180425e-10 3.02474401e-10 0.00000000e+00
0.00000000e+00 5.35482983e-33]
energy per atom = -7.227373165242151
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0