element(s):
['C']
AFLOW prototype label:
A_oC8_67_m
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517']
model name:
DUNN_WenTadmor_2019v1_C__MO_584345505904_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0. 0.41667285 0.24954517]]
spacegroup = 67
cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]]
=========================================
Step Time Energy fmax
BFGS: 0 16:54:52 -64.671031 0.339969
BFGS: 1 16:54:52 -64.674715 0.303856
BFGS: 2 16:54:52 -64.691754 0.229804
BFGS: 3 16:54:52 -64.692928 0.226407
BFGS: 4 16:54:53 -64.695015 0.224939
BFGS: 5 16:54:53 -64.705048 0.223128
BFGS: 6 16:54:53 -64.714273 0.223217
BFGS: 7 16:54:53 -64.723571 0.225076
BFGS: 8 16:54:53 -64.733027 0.259432
BFGS: 9 16:54:53 -64.742610 0.285865
BFGS: 10 16:54:53 -64.752264 0.305940
BFGS: 11 16:54:53 -64.761924 0.320364
BFGS: 12 16:54:54 -64.771521 0.329496
BFGS: 13 16:54:54 -64.780948 0.333493
BFGS: 14 16:54:54 -64.790070 0.332557
BFGS: 15 16:54:54 -64.798742 0.327321
BFGS: 16 16:54:54 -64.806848 0.319719
BFGS: 17 16:54:54 -64.814366 0.313711
BFGS: 18 16:54:54 -64.821440 0.314997
BFGS: 19 16:54:54 -64.828374 0.318732
BFGS: 20 16:54:55 -64.834846 0.281103
BFGS: 21 16:54:55 -64.840099 0.238950
BFGS: 22 16:54:55 -64.845526 0.256574
BFGS: 23 16:54:55 -64.852514 0.257096
BFGS: 24 16:54:55 -64.859980 0.232075
BFGS: 25 16:54:55 -64.866806 0.195119
BFGS: 26 16:54:55 -64.872658 0.152610
BFGS: 27 16:54:55 -64.877381 0.109328
BFGS: 28 16:54:55 -64.880937 0.068166
BFGS: 29 16:54:56 -64.883326 0.033152
BFGS: 30 16:54:56 -64.884536 0.016423
BFGS: 31 16:54:56 -64.884702 0.031664
BFGS: 32 16:54:56 -64.884724 0.028570
BFGS: 33 16:54:56 -64.884834 0.009352
BFGS: 34 16:54:56 -64.884838 0.008947
BFGS: 35 16:54:56 -64.884895 0.014208
BFGS: 36 16:54:56 -64.884929 0.015076
BFGS: 37 16:54:57 -64.884959 0.007509
BFGS: 38 16:54:57 -64.884965 0.006986
BFGS: 39 16:54:57 -64.884967 0.006101
BFGS: 40 16:54:57 -64.884969 0.004806
BFGS: 41 16:54:57 -64.884975 0.006497
BFGS: 42 16:54:57 -64.884982 0.006566
BFGS: 43 16:54:57 -64.884986 0.003465
BFGS: 44 16:54:57 -64.884987 0.000729
BFGS: 45 16:54:57 -64.884987 0.000061
BFGS: 46 16:54:58 -64.884987 0.000005
BFGS: 47 16:54:58 -64.884987 0.000000
BFGS: 48 16:54:58 -64.884987 0.000000
Minimization converged after 48 steps.
Maximum force component: 6.453667979081331e-09 eV/Angstrom
Maximum stress component: 2.77944957652766e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[5.63729971e-33 4.16725157e-01 2.50000000e-01]
[4.62995846e-33 8.32748432e-02 2.50000000e-01]
[0.00000000e+00 9.16725157e-01 7.50000000e-01]
[0.00000000e+00 5.83274843e-01 7.50000000e-01]
[5.00000000e-01 9.16725157e-01 2.50000000e-01]
[5.00000000e-01 5.83274843e-01 2.50000000e-01]
[5.00000000e-01 4.16725157e-01 7.50000000e-01]
[5.00000000e-01 8.32748432e-02 7.50000000e-01]]
cellpar = Cell([[2.456092411346184, 1.836476804994873e-38, 0.0], [-1.0013560780252925e-36, 4.253238837719977, 0.0], [0.0, 0.0, 6.81193444289462]])
forces = [[-1.21094705e-31 6.45366798e-09 1.72856055e-10]
[ 1.51941142e-45 -6.45366798e-09 1.72856055e-10]
[-6.05473526e-32 6.45366798e-09 -1.72856055e-10]
[ 6.05473526e-32 -6.45366798e-09 -1.72856055e-10]
[-1.21094705e-31 6.45366798e-09 1.72856055e-10]
[ 1.51941142e-45 -6.45366798e-09 1.72856055e-10]
[-6.05473526e-32 6.45366798e-09 -1.72856055e-10]
[ 6.05473526e-32 -6.45366798e-09 -1.72856055e-10]]
stress = [ 2.20676423e-10 -2.77944958e-10 -3.94589762e-11 0.00000000e+00
0.00000000e+00 5.89964650e-34]
energy per atom = -0.7162728651131003
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_oF8_69_g. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.