element(s):
['C']
AFLOW prototype label:
A_hR2_166_c
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4675532', '5.0459694', '0.83331463']
model name:
DUNN_WenTadmor_2019v3_C__MO_714772088128_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0. 0. 0.33331463]]
spacegroup = 166
cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]]
=========================================
Step Time Energy fmax
BFGS: 0 16:01:05 -48.511650 0.193525
BFGS: 1 16:01:05 -48.513039 0.168785
BFGS: 2 16:01:06 -48.518292 0.173210
BFGS: 3 16:01:06 -48.518929 0.173879
BFGS: 4 16:01:07 -48.526552 0.187308
BFGS: 5 16:01:07 -48.534517 0.208051
BFGS: 6 16:01:08 -48.543249 0.251851
BFGS: 7 16:01:08 -48.553044 0.284177
BFGS: 8 16:01:09 -48.564053 0.306084
BFGS: 9 16:01:09 -48.576291 0.319440
BFGS: 10 16:01:09 -48.589662 0.326318
BFGS: 11 16:01:10 -48.603994 0.328693
BFGS: 12 16:01:10 -48.619043 0.328359
BFGS: 13 16:01:11 -48.634492 0.326993
BFGS: 14 16:01:11 -48.649913 0.326322
BFGS: 15 16:01:12 -48.664829 0.326192
BFGS: 16 16:01:12 -48.678653 0.324530
BFGS: 17 16:01:12 -48.690642 0.317444
BFGS: 18 16:01:13 -48.700239 0.296433
BFGS: 19 16:01:13 -48.707762 0.248796
BFGS: 20 16:01:13 -48.714030 0.178635
BFGS: 21 16:01:14 -48.719578 0.114707
BFGS: 22 16:01:14 -48.725420 0.099668
BFGS: 23 16:01:14 -48.729383 0.135875
BFGS: 24 16:01:15 -48.730048 0.214651
BFGS: 25 16:01:15 -48.734364 0.096821
BFGS: 26 16:01:15 -48.736934 0.087414
BFGS: 27 16:01:16 -48.740417 0.059797
BFGS: 28 16:01:16 -48.742300 0.039024
BFGS: 29 16:01:16 -48.742638 0.028469
BFGS: 30 16:01:17 -48.742736 0.015295
BFGS: 31 16:01:17 -48.742772 0.006914
BFGS: 32 16:01:18 -48.742777 0.003239
BFGS: 33 16:01:18 -48.742778 0.000254
BFGS: 34 16:01:18 -48.742778 0.000024
BFGS: 35 16:01:18 -48.742778 0.000001
BFGS: 36 16:01:19 -48.742778 0.000000
BFGS: 37 16:01:19 -48.742778 0.000000
Minimization converged after 37 steps.
Maximum force component: 1.597672143474469e-10 eV/Angstrom
Maximum stress component: 6.962530713317386e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 0.00000000e+00 3.33547479e-01]
[0.00000000e+00 1.00000000e+00 6.66452521e-01]
[6.66666667e-01 3.33333333e-01 6.66880812e-01]
[6.66666667e-01 3.33333333e-01 9.99785855e-01]
[3.33333333e-01 6.66666667e-01 2.14145363e-04]
[3.33333333e-01 6.66666667e-01 3.33119188e-01]]
cellpar = Cell([[2.4574551895913817, 9.110360954394984e-18, -2.611305561793996e-16], [-1.2287275947956908, 2.128218622848041, -1.4136407038162273e-15], [-1.890480467467615e-15, -9.716502272473289e-15, 9.947002617205003]])
forces = [[-3.03646581e-26 -1.56064674e-25 1.59767214e-10]
[ 3.03644898e-26 1.56064954e-25 -1.59767214e-10]
[-3.03647069e-26 -1.56064580e-25 1.59767214e-10]
[ 3.03644932e-26 1.56065047e-25 -1.59767214e-10]
[-3.03646850e-26 -1.56064767e-25 1.59767214e-10]
[ 3.03643889e-26 1.56064954e-25 -1.59767214e-10]]
stress = [ 6.96253071e-11 6.96253071e-11 -4.36189130e-12 6.07564645e-26
1.98541118e-26 1.36937360e-25]
energy per atom = -0.8100710150538232
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0