element(s):
['C']
AFLOW prototype label:
A_oP16_62_4c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299']
model name:
Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0.80509054 0.25 0.07436885]
[0.18951676 0.25 0.70009446]
[0.5207376 0.25 0.90843723]
[0.46345886 0.25 0.56850299]]
spacegroup = 62
cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]]
=========================================
Step Time Energy fmax
BFGS: 0 17:10:22 -113.416685 2.026821
BFGS: 1 17:10:22 -113.517818 1.024509
BFGS: 2 17:10:23 -113.566349 0.233317
BFGS: 3 17:10:23 -113.568698 0.133640
BFGS: 4 17:10:23 -113.569931 0.126174
BFGS: 5 17:10:23 -113.570935 0.112552
BFGS: 6 17:10:23 -113.572187 0.093548
BFGS: 7 17:10:23 -113.574304 0.126400
BFGS: 8 17:10:24 -113.575679 0.070298
BFGS: 9 17:10:24 -113.576099 0.034136
BFGS: 10 17:10:24 -113.576170 0.035690
BFGS: 11 17:10:24 -113.576208 0.033938
BFGS: 12 17:10:24 -113.576289 0.029409
BFGS: 13 17:10:24 -113.576389 0.021910
BFGS: 14 17:10:24 -113.576462 0.015374
BFGS: 15 17:10:24 -113.576496 0.010184
BFGS: 16 17:10:24 -113.576515 0.008662
BFGS: 17 17:10:24 -113.576536 0.009565
BFGS: 18 17:10:24 -113.576562 0.010178
BFGS: 19 17:10:25 -113.576578 0.006019
BFGS: 20 17:10:25 -113.576582 0.001490
BFGS: 21 17:10:25 -113.576583 0.001132
BFGS: 22 17:10:25 -113.576583 0.001083
BFGS: 23 17:10:25 -113.576583 0.000977
BFGS: 24 17:10:25 -113.576583 0.000850
BFGS: 25 17:10:25 -113.576583 0.000822
BFGS: 26 17:10:25 -113.576583 0.000506
BFGS: 27 17:10:26 -113.576583 0.000130
BFGS: 28 17:10:26 -113.576583 0.000015
BFGS: 29 17:10:26 -113.576583 0.000001
BFGS: 30 17:10:26 -113.576583 0.000000
BFGS: 31 17:10:26 -113.576583 0.000000
BFGS: 32 17:10:26 -113.576583 0.000000
BFGS: 33 17:10:26 -113.576583 0.000000
Minimization converged after 33 steps.
Maximum force component: 4.941961118110072e-09 eV/Angstrom
Maximum stress component: 4.499860287299289e-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 = [[0.80458858 0.25 0.0773605 ]
[0.69541142 0.75 0.5773605 ]
[0.19541142 0.75 0.9226395 ]
[0.30458858 0.25 0.4226395 ]
[0.1894813 0.25 0.70202553]
[0.3105187 0.75 0.20202553]
[0.8105187 0.75 0.29797447]
[0.6894813 0.25 0.79797447]
[0.52320487 0.25 0.91147238]
[0.97679513 0.75 0.41147238]
[0.47679513 0.75 0.08852762]
[0.02320487 0.25 0.58852762]
[0.4632456 0.25 0.56784521]
[0.0367544 0.75 0.06784521]
[0.5367544 0.75 0.43215479]
[0.9632456 0.25 0.93215479]]
cellpar = Cell([[9.072060089476475, -1.3549245036395933e-37, 0.0], [3.2546637036059174e-36, 2.5339887522751114, 0.0], [0.0, 0.0, 4.172590279769437]])
forces = [[-1.18324447e-09 -9.99482330e-31 -4.94196112e-09]
[ 1.18324447e-09 1.24935291e-31 -4.94196112e-09]
[ 1.18324447e-09 -1.76719170e-47 4.94196112e-09]
[-1.18324447e-09 -9.99482330e-31 4.94196112e-09]
[-1.06702326e-09 4.99741165e-31 -1.28198918e-09]
[ 1.06702326e-09 -1.59361374e-47 -1.28198918e-09]
[ 1.06702326e-09 4.99741165e-31 1.28198918e-09]
[-1.06702326e-09 -3.12338228e-31 1.28198918e-09]
[-1.84985688e-09 -7.49611748e-31 1.91894528e-10]
[ 1.84985688e-09 -4.99741165e-31 1.91894528e-10]
[ 1.84985688e-09 1.49922350e-30 -1.91894528e-10]
[-1.84985688e-09 4.99741165e-31 -1.91894528e-10]
[-1.18191692e-09 4.99741165e-31 2.43599863e-11]
[ 1.18191692e-09 -4.99741165e-31 2.43599863e-11]
[ 1.18191692e-09 -1.76520899e-47 -2.43599863e-11]
[-1.18191692e-09 4.99741165e-31 -2.43599863e-11]]
stress = [-2.78523967e-11 4.49986029e-10 1.57314870e-11 0.00000000e+00
0.00000000e+00 8.08655564e-47]
energy per atom = -7.098536456535165
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0