element(s):
['C']
AFLOW prototype label:
A_hP16_194_e3f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429']
model name:
hNN_WenTadmor_2019Grx_C__MO_421038499185_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.04670751]
[0.33333333 0.66666667 0.07788125]
[0.33333333 0.66666667 0.17123739]
[0.33333333 0.66666667 0.79740429]]
spacegroup = 194
cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]]
=========================================
Step Time Energy fmax
BFGS: 0 16:51:29 -120.561796 3.916430
BFGS: 1 16:51:29 -121.099958 3.406758
BFGS: 2 16:51:29 -121.556446 2.875099
BFGS: 3 16:51:29 -121.930887 2.339826
BFGS: 4 16:51:29 -122.224910 1.814612
BFGS: 5 16:51:29 -122.441708 1.308954
BFGS: 6 16:51:29 -122.585609 0.828995
BFGS: 7 16:51:29 -122.661843 0.378870
BFGS: 8 16:51:29 -122.678550 0.135276
BFGS: 9 16:51:30 -122.679068 0.151559
BFGS: 10 16:51:30 -122.681412 0.188043
BFGS: 11 16:51:30 -122.684594 0.190676
BFGS: 12 16:51:30 -122.688980 0.133405
BFGS: 13 16:51:30 -122.691909 0.100909
BFGS: 14 16:51:30 -122.693546 0.090486
BFGS: 15 16:51:30 -122.694636 0.064964
BFGS: 16 16:51:30 -122.695535 0.049329
BFGS: 17 16:51:30 -122.696172 0.042859
BFGS: 18 16:51:30 -122.696417 0.023876
BFGS: 19 16:51:30 -122.696478 0.008554
BFGS: 20 16:51:30 -122.696491 0.003508
BFGS: 21 16:51:30 -122.696494 0.000880
BFGS: 22 16:51:30 -122.696495 0.000334
BFGS: 23 16:51:30 -122.696495 0.000205
BFGS: 24 16:51:30 -122.696495 0.000177
BFGS: 25 16:51:31 -122.696495 0.000105
BFGS: 26 16:51:31 -122.696495 0.000043
BFGS: 27 16:51:31 -122.696495 0.000016
BFGS: 28 16:51:31 -122.696495 0.000005
BFGS: 29 16:51:31 -122.696495 0.000001
BFGS: 30 16:51:31 -122.696495 0.000000
BFGS: 31 16:51:31 -122.696495 0.000000
Minimization converged after 31 steps.
Maximum force component: 7.875395280416239e-09 eV/Angstrom
Maximum stress component: 5.698783214942607e-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 = [[2.65482395e-35 0.00000000e+00 4.60575742e-02]
[0.00000000e+00 7.14412053e-36 5.46057574e-01]
[3.53237564e-35 0.00000000e+00 9.53942426e-01]
[2.36866833e-35 0.00000000e+00 4.53942426e-01]
[3.33333333e-01 6.66666667e-01 7.92351583e-02]
[6.66666667e-01 3.33333333e-01 5.79235158e-01]
[6.66666667e-01 3.33333333e-01 9.20764842e-01]
[3.33333333e-01 6.66666667e-01 4.20764842e-01]
[3.33333333e-01 6.66666667e-01 1.70954366e-01]
[6.66666667e-01 3.33333333e-01 6.70954366e-01]
[6.66666667e-01 3.33333333e-01 8.29045634e-01]
[3.33333333e-01 6.66666667e-01 3.29045634e-01]
[3.33333333e-01 6.66666667e-01 7.96336796e-01]
[6.66666667e-01 3.33333333e-01 2.96336796e-01]
[6.66666667e-01 3.33333333e-01 2.03663204e-01]
[3.33333333e-01 6.66666667e-01 7.03663204e-01]]
cellpar = Cell([[2.5957818455648196, 2.7098553550755353e-18, -1.376681029636437e-29], [-1.2978909227824098, 2.2480130209415883, -2.7533620556540596e-29], [-8.914778599648934e-29, -2.573474823439909e-28, 16.765092261602458]])
forces = [[-2.43965554e-31 5.31087044e-32 1.31849819e-09]
[ 1.38647080e-31 -1.29308219e-31 1.31849819e-09]
[ 1.70642575e-31 2.02392081e-38 -1.31849819e-09]
[-3.30619969e-31 2.40143818e-31 -1.31849819e-09]
[-2.13303173e-31 7.38905050e-32 -6.87812657e-09]
[ 4.26606786e-32 -7.38902939e-32 -6.87812657e-09]
[ 1.70642531e-31 -1.84727054e-32 6.87812657e-09]
[-6.39909996e-32 1.10835494e-31 6.87812657e-09]
[-7.39895929e-32 1.28153541e-31 7.87539528e-09]
[ 2.13302791e-32 -3.69453206e-32 7.87539528e-09]
[ 1.16983521e-31 -5.48404099e-32 -7.87539528e-09]
[ 8.26550358e-32 4.61827085e-33 -7.87539528e-09]
[-1.27981896e-31 8.78564598e-38 -5.72347412e-09]
[ 1.91972919e-31 -1.10835511e-31 -5.72347412e-09]
[ 1.27981896e-31 -7.38904873e-32 5.72347412e-09]
[-1.06651909e-32 9.23629114e-32 5.72347412e-09]]
stress = [-5.69878321e-10 -5.69878321e-10 -9.25329272e-11 2.74691511e-32
-7.56382130e-34 4.67153523e-25]
energy per atom = -6.374387064550209
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0