element(s):
['C']
AFLOW prototype label:
A_hP12_194_bc2f
Parameter names:
['a', 'c/a', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4678', '13.950077', '0.86916696', '0.13083843']
model name:
DUNN_WenTadmor_2019v1_C__MO_584345505904_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.25 ]
[0.33333333 0.66666667 0.25 ]
[0.33333333 0.66666667 0.86916696]
[0.33333333 0.66666667 0.13083843]]
spacegroup = 194
cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]]
=========================================
Step Time Energy fmax
BFGS: 0 17:43:43 -96.944722 0.276335
BFGS: 1 17:43:43 -96.947368 0.255439
BFGS: 2 17:43:43 -96.967436 0.150735
BFGS: 3 17:43:43 -96.968993 0.154471
BFGS: 4 17:43:44 -96.970490 0.156238
BFGS: 5 17:43:44 -96.980530 0.248523
BFGS: 6 17:43:44 -96.990972 0.332402
BFGS: 7 17:43:44 -97.002291 0.391110
BFGS: 8 17:43:45 -97.014261 0.434133
BFGS: 9 17:43:45 -97.026618 0.468777
BFGS: 10 17:43:45 -97.039093 0.503448
BFGS: 11 17:43:45 -97.051916 0.523804
BFGS: 12 17:43:46 -97.065746 0.499314
BFGS: 13 17:43:46 -97.079318 0.455530
BFGS: 14 17:43:46 -97.091688 0.423400
BFGS: 15 17:43:47 -97.102960 0.408096
BFGS: 16 17:43:47 -97.113411 0.405648
BFGS: 17 17:43:47 -97.123499 0.398725
BFGS: 18 17:43:48 -97.133698 0.358991
BFGS: 19 17:43:48 -97.143303 0.280743
BFGS: 20 17:43:48 -97.150691 0.174815
BFGS: 21 17:43:48 -97.154324 0.046367
BFGS: 22 17:43:49 -97.154527 0.020932
BFGS: 23 17:43:49 -97.154675 0.004687
BFGS: 24 17:43:49 -97.154729 0.010608
BFGS: 25 17:43:49 -97.154741 0.001893
BFGS: 26 17:43:50 -97.154742 0.000027
BFGS: 27 17:43:50 -97.154742 0.000016
BFGS: 28 17:43:51 -97.154742 0.000010
BFGS: 29 17:43:51 -97.154742 0.000001
BFGS: 30 17:43:51 -97.154742 0.000000
BFGS: 31 17:43:52 -97.154742 0.000000
Minimization converged after 31 steps.
Maximum force component: 5.673476467691083e-09 eV/Angstrom
Maximum stress component: 1.4227796703363828e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0. 0. 0.25 ]
[0. 0. 0.75 ]
[0.33333333 0.66666667 0.25 ]
[0.66666667 0.33333333 0.75 ]
[0.33333333 0.66666667 0.85985065]
[0.66666667 0.33333333 0.35985065]
[0.66666667 0.33333333 0.14014935]
[0.33333333 0.66666667 0.64014935]
[0.33333333 0.66666667 0.14017371]
[0.66666667 0.33333333 0.64017371]
[0.66666667 0.33333333 0.85982629]
[0.33333333 0.66666667 0.35982629]]
cellpar = Cell([[2.4553578572025625, 1.5941334140183619e-18, 1.6850092205445942e-17], [-1.2276789286012812, 2.126402279719144, 1.6169679139839486e-15], [3.5299247550627184e-16, 2.5705266536434672e-14, 31.907576763413957]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-4.03528296e-31 1.39786302e-31 4.91614060e-32]
[ 4.43881126e-31 -2.09679453e-31 -1.57229950e-46]
[-6.27654640e-26 -4.57064597e-24 -5.67347647e-09]
[-6.27659684e-26 -4.57064530e-24 -5.67347647e-09]
[ 6.27655043e-26 4.57064597e-24 5.67347647e-09]
[ 6.27659684e-26 4.57064530e-24 5.67347647e-09]
[-5.63429588e-26 -4.10297775e-24 -5.09296678e-09]
[-5.63428403e-26 -4.10297775e-24 -5.09296678e-09]
[ 5.63433006e-26 4.10297776e-24 5.09296678e-09]
[ 5.63429613e-26 4.10297754e-24 5.09296678e-09]]
stress = [ 1.42277967e-10 1.42277967e-10 4.89503548e-11 -1.74500248e-25
3.69950141e-26 2.46475758e-26]
energy per atom = -0.7018779656234114
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0