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:
Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_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 15:42:36 -115.316130 0.502759
BFGS: 1 15:42:36 -115.348081 0.550394
BFGS: 2 15:42:36 -115.361811 0.517016
BFGS: 3 15:42:36 -115.374006 0.504310
BFGS: 4 15:42:36 -115.409954 0.444463
BFGS: 5 15:42:36 -115.440554 0.367283
BFGS: 6 15:42:36 -115.465385 0.284234
BFGS: 7 15:42:36 -115.483210 0.207314
BFGS: 8 15:42:36 -115.492879 0.097126
BFGS: 9 15:42:36 -115.494442 0.054878
BFGS: 10 15:42:36 -115.494521 0.053645
BFGS: 11 15:42:36 -115.494965 0.049358
BFGS: 12 15:42:36 -115.495192 0.054972
BFGS: 13 15:42:36 -115.495463 0.031133
BFGS: 14 15:42:36 -115.495515 0.016813
BFGS: 15 15:42:36 -115.495525 0.015465
BFGS: 16 15:42:36 -115.495531 0.014325
BFGS: 17 15:42:36 -115.495547 0.010960
BFGS: 18 15:42:36 -115.495567 0.012270
BFGS: 19 15:42:36 -115.495581 0.007339
BFGS: 20 15:42:36 -115.495585 0.001832
BFGS: 21 15:42:36 -115.495585 0.000173
BFGS: 22 15:42:36 -115.495585 0.000018
BFGS: 23 15:42:36 -115.495585 0.000007
BFGS: 24 15:42:36 -115.495585 0.000001
BFGS: 25 15:42:36 -115.495585 0.000000
Minimization converged after 25 steps.
Maximum force component: 3.901555088991042e-09 eV/Angstrom
Maximum stress component: 1.4212191899498647e-09 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 = [[1.85803001e-01 1.67572798e-01 1.19520454e-36]
[8.14196999e-01 8.32427202e-01 2.74791147e-35]
[8.14196999e-01 1.67572798e-01 0.00000000e+00]
[1.85803001e-01 8.32427202e-01 0.00000000e+00]
[6.85803001e-01 6.67572798e-01 1.97535856e-36]
[3.14196999e-01 3.32427202e-01 2.71311472e-35]
[3.14196999e-01 6.67572798e-01 0.00000000e+00]
[6.85803001e-01 3.32427202e-01 0.00000000e+00]
[1.87754320e-01 4.10285817e-01 5.00000000e-01]
[8.12245680e-01 5.89714183e-01 5.00000000e-01]
[8.12245680e-01 4.10285817e-01 5.00000000e-01]
[1.87754320e-01 5.89714183e-01 5.00000000e-01]
[6.87754320e-01 9.10285817e-01 5.00000000e-01]
[3.12245680e-01 8.97141834e-02 5.00000000e-01]
[3.12245680e-01 9.10285817e-01 5.00000000e-01]
[6.87754320e-01 8.97141834e-02 5.00000000e-01]]
cellpar = Cell([[4.166320032251429, 7.671514434571313e-37, 0.0], [-5.7253886257840635e-37, 8.802942090767232, 0.0], [0.0, 0.0, 2.5507906001289307]])
forces = [[-2.04087268e-11 -1.53861340e-09 0.00000000e+00]
[ 2.04087268e-11 1.53861340e-09 1.37554032e-32]
[ 2.04087268e-11 -1.53861340e-09 1.25763686e-31]
[-2.04087268e-11 1.53861340e-09 3.14409216e-32]
[-2.04087268e-11 -1.53861340e-09 0.00000000e+00]
[ 2.04087268e-11 1.53861340e-09 -3.14409216e-32]
[ 2.04087268e-11 -1.53861340e-09 6.28818432e-32]
[-2.04087268e-11 1.53861340e-09 0.00000000e+00]
[ 3.49041550e-09 -3.90155509e-09 9.43227648e-32]
[-3.49041550e-09 3.90155509e-09 0.00000000e+00]
[-3.49041550e-09 -3.90155509e-09 0.00000000e+00]
[ 3.49041550e-09 3.90155509e-09 3.14409216e-32]
[ 3.49041550e-09 -3.90155509e-09 1.41484147e-31]
[-3.49041550e-09 3.90155509e-09 0.00000000e+00]
[-3.49041550e-09 -3.90155509e-09 0.00000000e+00]
[ 3.49041550e-09 3.90155509e-09 0.00000000e+00]]
stress = [2.89589825e-10 1.42121919e-09 2.89396971e-11 0.00000000e+00
0.00000000e+00 5.37724681e-33]
energy per atom = -7.2184740849405165
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0