element(s):
['C', 'N']
AFLOW prototype label:
A3B4_cI28_220_a_c
Parameter names:
['a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.4491', '0.21602395']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'N']
representative atom coordinates = [[0.375 0. 0.25 ]
[0.21602395 0.21602395 0.21602395]]
spacegroup = 220
cell = [[5.4491, 0, 0], [0, 5.4491, 0], [0, 0, 5.4491]]
=========================================
Step Time Energy fmax
BFGS: 0 11:13:51 -207.766036 0.503673
BFGS: 1 11:13:51 -207.802058 0.497999
BFGS: 2 11:13:51 -207.900526 0.449174
BFGS: 3 11:13:51 -207.913493 0.430603
BFGS: 4 11:13:51 -207.967162 0.351949
BFGS: 5 11:13:51 -208.014393 0.272578
BFGS: 6 11:13:51 -208.052577 0.193289
BFGS: 7 11:13:52 -208.079364 0.114484
BFGS: 8 11:13:52 -208.093161 0.036361
BFGS: 9 11:13:52 -208.094845 0.002182
BFGS: 10 11:13:52 -208.094847 0.000781
BFGS: 11 11:13:52 -208.094848 0.000018
BFGS: 12 11:13:52 -208.094848 0.000001
BFGS: 13 11:13:52 -208.094848 0.000000
Minimization converged after 13 steps.
Maximum force component: 3.0684232440782643e-09 eV/Angstrom
Maximum stress component: 5.825633796371491e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N']
basis = [[3.75000000e-01 0.00000000e+00 2.50000000e-01]
[1.25000000e-01 0.00000000e+00 7.50000000e-01]
[6.25000000e-01 5.00000000e-01 2.50000000e-01]
[8.75000000e-01 5.00000000e-01 7.50000000e-01]
[2.50000000e-01 3.75000000e-01 9.77775759e-34]
[7.50000000e-01 1.25000000e-01 1.53475874e-32]
[2.50000000e-01 6.25000000e-01 5.00000000e-01]
[7.50000000e-01 8.75000000e-01 5.00000000e-01]
[0.00000000e+00 2.50000000e-01 3.75000000e-01]
[1.48938582e-32 7.50000000e-01 1.25000000e-01]
[5.00000000e-01 2.50000000e-01 6.25000000e-01]
[5.00000000e-01 7.50000000e-01 8.75000000e-01]
[2.13215628e-01 2.13215628e-01 2.13215628e-01]
[2.86784372e-01 7.86784372e-01 7.13215628e-01]
[7.86784372e-01 7.13215628e-01 2.86784372e-01]
[7.13215628e-01 2.86784372e-01 7.86784372e-01]
[4.63215628e-01 4.63215628e-01 4.63215628e-01]
[3.67843720e-02 5.36784372e-01 9.63215628e-01]
[9.63215628e-01 3.67843720e-02 5.36784372e-01]
[5.36784372e-01 9.63215628e-01 3.67843720e-02]
[7.13215628e-01 7.13215628e-01 7.13215628e-01]
[7.86784372e-01 2.86784372e-01 2.13215628e-01]
[2.86784372e-01 2.13215628e-01 7.86784372e-01]
[2.13215628e-01 7.86784372e-01 2.86784372e-01]
[9.63215628e-01 9.63215628e-01 9.63215628e-01]
[5.36784372e-01 3.67843720e-02 4.63215628e-01]
[4.63215628e-01 5.36784372e-01 3.67843720e-02]
[3.67843720e-02 4.63215628e-01 5.36784372e-01]]
cellpar = Cell([[5.515174410647716, 1.733953857443125e-32, 3.9623467611776256e-33], [6.420892042985609e-35, 5.515174410647716, -5.237951985915034e-18], [-1.0991078463274082e-33, -5.237951985915023e-18, 5.515174410647716]])
forces = [[-9.06396975e-32 -1.17831607e-30 -9.06396975e-31]
[ 1.45023516e-30 -1.08767637e-30 1.45023516e-30]
[ 7.25117580e-31 1.45023516e-30 -1.37733852e-48]
[ 7.08122636e-32 1.45023516e-30 4.53198487e-31]
[ 9.03170011e-65 4.30418286e-49 -4.53198487e-31]
[-7.25117580e-31 6.79797731e-31 -8.83737050e-31]
[-5.43838185e-31 1.54087486e-30 7.25117580e-31]
[ 1.67683440e-30 -1.37733852e-48 1.45023516e-30]
[ 3.62558790e-31 -8.15757277e-31 -1.81279395e-31]
[-7.25117580e-31 -1.35959546e-31 2.71919092e-31]
[-9.06396975e-32 9.25399315e-49 -9.74376748e-31]
[-9.06396975e-32 1.04235652e-30 -1.08767637e-30]
[-3.06842324e-09 -3.06842324e-09 -3.06842324e-09]
[ 3.06842324e-09 3.06842324e-09 -3.06842324e-09]
[ 3.06842324e-09 -3.06842324e-09 3.06842324e-09]
[-3.06842324e-09 3.06842324e-09 3.06842324e-09]
[-3.06842324e-09 -3.06842324e-09 -3.06842324e-09]
[ 3.06842324e-09 3.06842324e-09 -3.06842324e-09]
[-3.06842324e-09 3.06842324e-09 3.06842324e-09]
[ 3.06842324e-09 -3.06842324e-09 3.06842324e-09]
[-3.06842324e-09 -3.06842324e-09 -3.06842324e-09]
[ 3.06842324e-09 3.06842324e-09 -3.06842324e-09]
[ 3.06842324e-09 -3.06842324e-09 3.06842324e-09]
[-3.06842324e-09 3.06842324e-09 3.06842324e-09]
[-3.06842324e-09 -3.06842324e-09 -3.06842324e-09]
[ 3.06842324e-09 3.06842324e-09 -3.06842324e-09]
[-3.06842324e-09 3.06842324e-09 3.06842324e-09]
[ 3.06842324e-09 -3.06842324e-09 3.06842324e-09]]
stress = [-5.82563380e-12 -5.82563380e-12 -5.82563380e-12 1.13504630e-28
1.01198663e-60 -4.21153080e-62]
energy per atom = -7.431958850015481
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0