element(s):
['B', 'C']
AFLOW prototype label:
AB7_hR8_160_a_7a
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5374031', '10.061618', '0.80236635', '0.91079565', '0.73917695', '0.55622539', '0.49729438', '0.38542177', '0.32475889', '0.97114062']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.80236635]
[0. 0. 0.91079565]
[0. 0. 0.73917695]
[0. 0. 0.55622539]
[0. 0. 0.49729438]
[0. 0. 0.38542177]
[0. 0. 0.32475889]
[0. 0. 0.97114062]]
spacegroup = 160
cell = [[2.5374, 0, 0], [-1.2687, 2.1974528595626, 0], [0, 0, 25.5304]]
=========================================
Step Time Energy fmax
BFGS: 0 12:08:12 -148.611611 1.672688
BFGS: 1 12:08:12 -148.747372 0.730614
BFGS: 2 12:08:12 -148.811258 0.744975
BFGS: 3 12:08:12 -148.891515 0.712484
BFGS: 4 12:08:12 -148.937489 0.645196
BFGS: 5 12:08:12 -148.983325 0.541559
BFGS: 6 12:08:12 -149.022665 0.555129
BFGS: 7 12:08:12 -149.061465 0.666194
BFGS: 8 12:08:12 -149.100018 0.659671
BFGS: 9 12:08:12 -149.136046 0.570690
BFGS: 10 12:08:12 -149.166221 0.421224
BFGS: 11 12:08:12 -149.186836 0.222701
BFGS: 12 12:08:12 -149.193772 0.139153
BFGS: 13 12:08:12 -149.194452 0.140341
BFGS: 14 12:08:12 -149.195611 0.134333
BFGS: 15 12:08:12 -149.196324 0.125416
BFGS: 16 12:08:12 -149.198155 0.097288
BFGS: 17 12:08:12 -149.200022 0.085725
BFGS: 18 12:08:12 -149.201799 0.068669
BFGS: 19 12:08:12 -149.202853 0.066375
BFGS: 20 12:08:12 -149.203402 0.039585
BFGS: 21 12:08:12 -149.203599 0.018110
BFGS: 22 12:08:12 -149.203638 0.004672
BFGS: 23 12:08:12 -149.203641 0.000566
BFGS: 24 12:08:12 -149.203641 0.000098
BFGS: 25 12:08:12 -149.203641 0.000022
BFGS: 26 12:08:12 -149.203641 0.000006
BFGS: 27 12:08:12 -149.203641 0.000001
BFGS: 28 12:08:12 -149.203641 0.000000
BFGS: 29 12:08:12 -149.203641 0.000000
BFGS: 30 12:08:12 -149.203641 0.000000
Minimization converged after 30 steps.
Maximum force component: 2.964210950769561e-09 eV/Angstrom
Maximum stress component: 1.185655103974897e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0. 0. 0.80353351]
[0.66666667 0.33333333 0.13686684]
[0.33333333 0.66666667 0.47020017]
[0. 0. 0.90963122]
[0.66666667 0.33333333 0.24296455]
[0.33333333 0.66666667 0.57629789]
[0. 0. 0.73988587]
[0.66666667 0.33333333 0.0732192 ]
[0.33333333 0.66666667 0.40655253]
[0. 0. 0.55581033]
[0.66666667 0.33333333 0.88914366]
[0.33333333 0.66666667 0.22247699]
[0. 0. 0.49459977]
[0.66666667 0.33333333 0.82793311]
[0.33333333 0.66666667 0.16126644]
[0. 0. 0.3871263 ]
[0.66666667 0.33333333 0.72045964]
[0.33333333 0.66666667 0.05379297]
[0. 0. 0.32513184]
[0.66666667 0.33333333 0.65846517]
[0.33333333 0.66666667 0.99179851]
[0. 0. 0.97146117]
[0.66666667 0.33333333 0.3047945 ]
[0.33333333 0.66666667 0.63812783]]
cellpar = Cell([[2.5924372944880067, -5.0519843070592955e-18, -2.4950789197690107e-17], [-1.2962186472440034, 2.2451165547448144, -5.0583189004230345e-17], [-2.4623368839587347e-16, -7.185762131057916e-16, 25.56455234252967]])
forces = [[-5.07024926e-27 -1.47980726e-26 5.26452215e-10]
[-5.07024926e-27 -1.47980726e-26 5.26452215e-10]
[-5.07023506e-27 -1.47980726e-26 5.26452215e-10]
[ 9.21057760e-27 2.68772260e-26 -9.56216335e-10]
[ 9.21057760e-27 2.68772260e-26 -9.56216335e-10]
[ 9.21057760e-27 2.68772260e-26 -9.56216335e-10]
[ 2.85505796e-26 8.33189430e-26 -2.96421095e-09]
[ 2.85508068e-26 8.33191398e-26 -2.96421095e-09]
[ 2.85508068e-26 8.33191398e-26 -2.96421095e-09]
[-9.69651687e-27 -2.82970475e-26 1.00671486e-09]
[-9.69651687e-27 -2.82970475e-26 1.00671486e-09]
[-9.69651687e-27 -2.82970475e-26 1.00671486e-09]
[ 5.13957568e-27 1.49978060e-26 -5.33579070e-10]
[ 5.13968929e-27 1.49978060e-26 -5.33579070e-10]
[ 5.13957568e-27 1.49978060e-26 -5.33579070e-10]
[ 2.39509578e-27 6.98875747e-27 -2.48643754e-10]
[ 2.39523780e-27 6.98875747e-27 -2.48643754e-10]
[ 2.39512419e-27 6.98875747e-27 -2.48643754e-10]
[-2.14805442e-26 -6.26860125e-26 2.23015989e-09]
[-2.14805442e-26 -6.26860125e-26 2.23015989e-09]
[-2.14805442e-26 -6.26860125e-26 2.23015989e-09]
[-9.04740343e-27 -2.64027597e-26 9.39322398e-10]
[-9.04740343e-27 -2.64027597e-26 9.39322398e-10]
[-9.04740343e-27 -2.64027597e-26 9.39322398e-10]]
stress = [ 6.94510833e-11 6.94510833e-11 -1.18565510e-10 -4.34438339e-26
7.23879803e-26 -2.19503221e-26]
energy per atom = -6.216818365691026
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0