element(s):
['C', 'N']
AFLOW prototype label:
A11B4_tP15_111_abcmn_n
Parameter names:
['a', 'c/a', 'z4', 'x5', 'z5', 'x6', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.5402', '1.9769787', '0.75672018', '0.25529038', '0.62795568', '0.23666293', '0.12490625']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'N']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0. 0. 0.5 ]
[0. 0.5 0.75672018]
[0.25529038 0.25529038 0.62795568]
[0.23666293 0.23666293 0.12490625]]
spacegroup = 111
cell = [[3.5402, 0, 0], [0, 3.5402, 0], [0, 0, 6.9989]]
=========================================
Step Time Energy fmax
BFGS: 0 11:07:15 -100.713051 2.615034
BFGS: 1 11:07:15 -101.157834 1.596309
BFGS: 2 11:07:15 -101.423530 0.985403
BFGS: 3 11:07:15 -101.564073 1.011212
BFGS: 4 11:07:15 -101.705950 0.979961
BFGS: 5 11:07:15 -101.821303 0.903724
BFGS: 6 11:07:15 -101.920944 0.801269
BFGS: 7 11:07:15 -102.003626 0.683396
BFGS: 8 11:07:15 -102.068803 0.556329
BFGS: 9 11:07:15 -102.117534 0.423831
BFGS: 10 11:07:15 -102.152244 0.330497
BFGS: 11 11:07:15 -102.176474 0.256330
BFGS: 12 11:07:15 -102.189594 0.197452
BFGS: 13 11:07:15 -102.198504 0.104523
BFGS: 14 11:07:15 -102.200261 0.059602
BFGS: 15 11:07:15 -102.200575 0.068253
BFGS: 16 11:07:15 -102.200800 0.071616
BFGS: 17 11:07:15 -102.201311 0.072304
BFGS: 18 11:07:15 -102.202270 0.103555
BFGS: 19 11:07:15 -102.203957 0.141283
BFGS: 20 11:07:15 -102.205819 0.125209
BFGS: 21 11:07:15 -102.206830 0.056941
BFGS: 22 11:07:15 -102.207032 0.009805
BFGS: 23 11:07:15 -102.207045 0.000906
BFGS: 24 11:07:15 -102.207046 0.000225
BFGS: 25 11:07:15 -102.207046 0.000047
BFGS: 26 11:07:15 -102.207046 0.000004
BFGS: 27 11:07:15 -102.207046 0.000001
BFGS: 28 11:07:15 -102.207046 0.000000
BFGS: 29 11:07:15 -102.207046 0.000000
BFGS: 30 11:07:15 -102.207046 0.000000
BFGS: 31 11:07:15 -102.207046 0.000000
Minimization converged after 31 steps.
Maximum force component: 2.7532975177112914e-09 eV/Angstrom
Maximum stress component: 5.014610551799949e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N']
basis = [[0.00000000e+00 6.18890748e-36 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.73991459e-36 0.00000000e+00 5.00000000e-01]
[2.82118683e-37 5.00000000e-01 7.53716855e-01]
[5.00000000e-01 5.30828190e-35 2.46283145e-01]
[1.59867228e-36 5.00000000e-01 2.46283145e-01]
[5.00000000e-01 0.00000000e+00 7.53716855e-01]
[2.54017801e-01 2.54017801e-01 6.25360411e-01]
[7.45982199e-01 7.45982199e-01 6.25360411e-01]
[2.54017801e-01 7.45982199e-01 3.74639589e-01]
[7.45982199e-01 2.54017801e-01 3.74639589e-01]
[2.08662440e-01 2.08662440e-01 1.43452818e-01]
[7.91337560e-01 7.91337560e-01 1.43452818e-01]
[2.08662440e-01 7.91337560e-01 8.56547182e-01]
[7.91337560e-01 2.08662440e-01 8.56547182e-01]]
cellpar = Cell([[3.628160637279493, -4.0657541934701463e-36, 6.226240769064629e-39], [-6.102542274942108e-36, 3.628160637279493, -2.4298522787249422e-18], [1.0315761832352666e-37, -4.710175773182336e-18, 7.2870671307565065]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-3.00878564e-67 1.78882130e-31 -1.19800967e-49]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 3.57764261e-31 -2.25407907e-28 3.48726381e-10]
[-4.47205326e-32 2.25586789e-28 -3.48726381e-10]
[ 1.78882130e-31 2.25407907e-28 -3.48726381e-10]
[ 4.93666139e-48 -2.25407907e-28 3.48726381e-10]
[-2.61098300e-11 -2.61098300e-11 -2.75329752e-09]
[ 2.61098300e-11 2.61098300e-11 -2.75329752e-09]
[-2.61098300e-11 2.61098300e-11 2.75329752e-09]
[ 2.61098300e-11 -2.61098300e-11 2.75329752e-09]
[-2.22398297e-09 -2.22398297e-09 -2.05442505e-09]
[ 2.22398297e-09 2.22398297e-09 -2.05442505e-09]
[-2.22398297e-09 2.22398297e-09 2.05442505e-09]
[ 2.22398297e-09 -2.22398297e-09 2.05442505e-09]]
stress = [-3.98176116e-11 -3.98176116e-11 5.01461055e-11 3.86741347e-28
-1.63173349e-33 -1.70795871e-50]
energy per atom = -6.8138030344854
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0