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_2019v3_C__MO_714772088128_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 16:54:53 -64.697594 0.204107
BFGS: 1 16:54:53 -64.699256 0.196137
BFGS: 2 16:54:53 -64.708424 0.203659
BFGS: 3 16:54:53 -64.709407 0.204400
BFGS: 4 16:54:53 -64.714420 0.209100
BFGS: 5 16:54:53 -64.722446 0.320403
BFGS: 6 16:54:53 -64.730760 0.417169
BFGS: 7 16:54:53 -64.739399 0.495866
BFGS: 8 16:54:54 -64.748254 0.566365
BFGS: 9 16:54:54 -64.757230 0.632897
BFGS: 10 16:54:54 -64.766285 0.697043
BFGS: 11 16:54:54 -64.775420 0.759947
BFGS: 12 16:54:54 -64.784063 0.833034
BFGS: 13 16:54:54 -64.791818 0.918753
BFGS: 14 16:54:55 -64.810143 0.850837
BFGS: 15 16:54:55 -64.823851 0.846051
BFGS: 16 16:54:55 -64.837476 0.841560
BFGS: 17 16:54:55 -64.850999 0.837711
BFGS: 18 16:54:55 -64.864853 0.824069
BFGS: 19 16:54:55 -64.879349 0.789342
BFGS: 20 16:54:56 -64.894405 0.723671
BFGS: 21 16:54:56 -64.909601 0.614241
BFGS: 22 16:54:56 -64.923505 0.455721
BFGS: 23 16:54:56 -64.933593 0.278263
BFGS: 24 16:54:56 -64.939125 0.148908
BFGS: 25 16:54:57 -64.942499 0.095680
BFGS: 26 16:54:57 -64.945980 0.074599
BFGS: 27 16:54:58 -64.950359 0.094728
BFGS: 28 16:54:58 -64.955639 0.110490
BFGS: 29 16:54:59 -64.961518 0.118732
BFGS: 30 16:54:59 -64.967604 0.119010
BFGS: 31 16:54:59 -64.973510 0.111967
BFGS: 32 16:54:59 -64.978974 0.101627
BFGS: 33 16:54:59 -64.983799 0.085752
BFGS: 34 16:55:00 -64.987702 0.082049
BFGS: 35 16:55:00 -64.990405 0.077377
BFGS: 36 16:55:00 -64.991662 0.069114
BFGS: 37 16:55:00 -64.991777 0.059943
BFGS: 38 16:55:00 -64.991861 0.046865
BFGS: 39 16:55:00 -64.991986 0.024495
BFGS: 40 16:55:00 -64.992022 0.025915
BFGS: 41 16:55:01 -64.992047 0.021700
BFGS: 42 16:55:01 -64.992068 0.013534
BFGS: 43 16:55:01 -64.992084 0.005849
BFGS: 44 16:55:01 -64.992089 0.002712
BFGS: 45 16:55:01 -64.992090 0.001466
BFGS: 46 16:55:01 -64.992090 0.001312
BFGS: 47 16:55:02 -64.992091 0.001629
BFGS: 48 16:55:02 -64.992092 0.002362
BFGS: 49 16:55:02 -64.992094 0.002609
BFGS: 50 16:55:02 -64.992095 0.001587
BFGS: 51 16:55:02 -64.992095 0.000406
BFGS: 52 16:55:02 -64.992095 0.000032
BFGS: 53 16:55:02 -64.992095 0.000001
BFGS: 54 16:55:03 -64.992095 0.000000
BFGS: 55 16:55:03 -64.992095 0.000000
BFGS: 56 16:55:03 -64.992095 0.000000
BFGS: 57 16:55:03 -64.992095 0.000000
Minimization converged after 57 steps.
Maximum force component: 3.468267454477676e-09 eV/Angstrom
Maximum stress component: 1.1473037258574459e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[1.96754020e-33 4.16798759e-01 2.50000000e-01]
[3.50242476e-33 8.32012412e-02 2.50000000e-01]
[0.00000000e+00 9.16798759e-01 7.50000000e-01]
[0.00000000e+00 5.83201241e-01 7.50000000e-01]
[5.00000000e-01 9.16798759e-01 2.50000000e-01]
[5.00000000e-01 5.83201241e-01 2.50000000e-01]
[5.00000000e-01 4.16798759e-01 7.50000000e-01]
[5.00000000e-01 8.32012412e-02 7.50000000e-01]]
cellpar = Cell([[2.4563506667240067, -1.5494080269635726e-37, 0.0], [1.944247511427814e-37, 4.250842407385013, 0.0], [0.0, 0.0, 6.498915308153721]])
forces = [[-2.42214876e-31 -3.46826745e-09 -1.69577512e-10]
[ 1.21107438e-31 3.46826745e-09 -1.69577512e-10]
[ 9.08305786e-32 -3.46826745e-09 1.69577512e-10]
[-1.36245868e-31 3.46826745e-09 1.69577512e-10]
[-1.21107438e-31 -3.46826745e-09 -1.69577512e-10]
[ 1.58631389e-46 3.46826745e-09 -1.69577512e-10]
[ 1.51384298e-31 -3.46826745e-09 1.69577512e-10]
[-2.42214876e-31 3.46826745e-09 1.69577512e-10]]
stress = [-1.14730373e-10 -6.05414495e-12 1.64702503e-11 0.00000000e+00
0.00000000e+00 -9.44376292e-33]
energy per atom = -0.8102866409050238
===============================================
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.