element(s):
['C']
AFLOW prototype label:
A_hR10_166_5c
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454']
model name:
DUNN_WenTadmor_2019v3_C__MO_714772088128_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.52482583]
[0. 0. 0.60867917]
[0. 0. 0.65836583]
[0. 0. 0.87486231]
[0. 0. 0.92531454]]
spacegroup = 166
cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]]
=========================================
Step Time Energy fmax
BFGS: 0 15:52:26 -239.308788 0.544651
BFGS: 1 15:52:27 -239.335413 0.524637
BFGS: 2 15:52:28 -239.383655 0.446125
BFGS: 3 15:52:28 -239.392291 0.417655
BFGS: 4 15:52:29 -239.418474 0.326070
BFGS: 5 15:52:30 -239.440585 0.239792
BFGS: 6 15:52:31 -239.458792 0.157794
BFGS: 7 15:52:32 -239.470069 0.081538
BFGS: 8 15:52:33 -239.471814 0.069365
BFGS: 9 15:52:34 -239.472588 0.073321
BFGS: 10 15:52:35 -239.473162 0.078148
BFGS: 11 15:52:36 -239.473897 0.079380
BFGS: 12 15:52:37 -239.474856 0.072692
BFGS: 13 15:52:38 -239.476014 0.056867
BFGS: 14 15:52:39 -239.477281 0.067112
BFGS: 15 15:52:40 -239.478566 0.056507
BFGS: 16 15:52:40 -239.479779 0.053954
BFGS: 17 15:52:42 -239.480848 0.044865
BFGS: 18 15:52:42 -239.481650 0.041422
BFGS: 19 15:52:43 -239.482056 0.022287
BFGS: 20 15:52:44 -239.482165 0.006233
BFGS: 21 15:52:45 -239.482180 0.002082
BFGS: 22 15:52:46 -239.482181 0.000914
BFGS: 23 15:52:47 -239.482182 0.000459
BFGS: 24 15:52:48 -239.482182 0.000169
BFGS: 25 15:52:49 -239.482182 0.000042
BFGS: 26 15:52:50 -239.482182 0.000012
BFGS: 27 15:52:51 -239.482182 0.000005
BFGS: 28 15:52:51 -239.482182 0.000003
BFGS: 29 15:52:52 -239.482182 0.000001
BFGS: 30 15:52:53 -239.482182 0.000000
BFGS: 31 15:52:54 -239.482182 0.000000
BFGS: 32 15:52:55 -239.482182 0.000000
BFGS: 33 15:52:56 -239.482182 0.000000
Minimization converged after 33 steps.
Maximum force component: 3.4378240385254197e-09 eV/Angstrom
Maximum stress component: 1.055377169293296e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 0.00000000e+00 5.25131677e-01]
[0.00000000e+00 1.01731947e-16 4.74868323e-01]
[6.66666667e-01 3.33333333e-01 8.58465010e-01]
[6.66666667e-01 3.33333333e-01 8.08201656e-01]
[3.33333333e-01 6.66666667e-01 1.91798344e-01]
[3.33333333e-01 6.66666667e-01 1.41534990e-01]
[7.38768470e-18 0.00000000e+00 6.08093774e-01]
[0.00000000e+00 1.01731947e-16 3.91906226e-01]
[6.66666667e-01 3.33333333e-01 9.41427108e-01]
[6.66666667e-01 3.33333333e-01 7.25239559e-01]
[3.33333333e-01 6.66666667e-01 2.74760441e-01]
[3.33333333e-01 6.66666667e-01 5.85728924e-02]
[1.17652012e-17 0.00000000e+00 6.58216316e-01]
[0.00000000e+00 1.01731947e-16 3.41783684e-01]
[6.66666667e-01 3.33333333e-01 9.91549649e-01]
[6.66666667e-01 3.33333333e-01 6.75117017e-01]
[3.33333333e-01 6.66666667e-01 3.24882983e-01]
[3.33333333e-01 6.66666667e-01 8.45035078e-03]
[0.00000000e+00 0.00000000e+00 8.74442107e-01]
[0.00000000e+00 0.00000000e+00 1.25557893e-01]
[6.66666667e-01 3.33333333e-01 2.07775441e-01]
[6.66666667e-01 3.33333333e-01 4.58891226e-01]
[3.33333333e-01 6.66666667e-01 5.41108774e-01]
[3.33333333e-01 6.66666667e-01 7.92224559e-01]
[0.00000000e+00 0.00000000e+00 9.25540118e-01]
[0.00000000e+00 0.00000000e+00 7.44598815e-02]
[6.66666667e-01 3.33333333e-01 2.58873452e-01]
[6.66666667e-01 3.33333333e-01 4.07793215e-01]
[3.33333333e-01 6.66666667e-01 5.92206785e-01]
[3.33333333e-01 6.66666667e-01 7.41126548e-01]]
cellpar = Cell([[2.5127171500388217, 1.6979489040020909e-18, -8.046063268253098e-17], [-1.2563585750194104, 2.176076884458455, -2.1506324933958662e-16], [-1.207406594198188e-15, -3.6194953505457985e-15, 30.699437689084114]])
forces = [[ 5.92480022e-26 1.77610394e-25 -1.50643671e-09]
[-5.92480573e-26 -1.77610417e-25 1.50643671e-09]
[ 5.92480435e-26 1.77610441e-25 -1.50643671e-09]
[-5.92480435e-26 -1.77610441e-25 1.50643671e-09]
[ 5.92480435e-26 1.77610441e-25 -1.50643671e-09]
[-5.92480779e-26 -1.77610477e-25 1.50643671e-09]
[ 3.79860700e-26 1.13873298e-25 -9.65836200e-10]
[-3.79861556e-26 -1.13872941e-25 9.65836200e-10]
[ 3.79859078e-26 1.13873417e-25 -9.65836200e-10]
[-3.79862381e-26 -1.13872941e-25 9.65836200e-10]
[ 3.79859353e-26 1.13873465e-25 -9.65836200e-10]
[-3.79861280e-26 -1.13872893e-25 9.65836200e-10]
[-2.88149567e-26 -8.63796512e-26 7.32645024e-10]
[ 2.88149842e-26 8.63796035e-26 -7.32645024e-10]
[-2.88150255e-26 -8.63795320e-26 7.32645024e-10]
[ 2.88149567e-26 8.63796512e-26 -7.32645024e-10]
[-2.88149567e-26 -8.63796512e-26 7.32645024e-10]
[ 2.88149842e-26 8.63796035e-26 -7.32645024e-10]
[ 3.22375916e-26 9.66408141e-26 -8.19675005e-10]
[-3.22375847e-26 -9.66405638e-26 8.19675005e-10]
[ 3.22375916e-26 9.66406234e-26 -8.19675005e-10]
[-3.22377017e-26 -9.66406234e-26 8.19675005e-10]
[ 3.22376742e-26 9.66406711e-26 -8.19675005e-10]
[-3.22375366e-26 -9.66407188e-26 8.19675005e-10]
[ 1.35209418e-25 4.05323093e-25 -3.43782404e-09]
[-1.35209205e-25 -4.05322998e-25 3.43782404e-09]
[ 1.35209363e-25 4.05322998e-25 -3.43782404e-09]
[-1.35209225e-25 -4.05323046e-25 3.43782404e-09]
[ 1.35209363e-25 4.05322950e-25 -3.43782404e-09]
[-1.35209198e-25 -4.05322903e-25 3.43782404e-09]]
stress = [ 7.83062569e-11 7.83062569e-11 -1.05537717e-10 -2.38702209e-25
4.07690292e-25 -9.83272163e-27]
energy per atom = -0.6690141131500051
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0