element(s):
['C']
AFLOW prototype label:
A_hP12_194_e2f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971']
model name:
DUNN_WenTadmor_2019v1_C__MO_584345505904_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.18686753]
[0.33333333 0.66666667 0.52076763]
[0.33333333 0.66666667 0.6450971 ]]
spacegroup = 194
cell = [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]]
=========================================
Step Time Energy fmax
BFGS: 0 17:46:11 -90.802294 0.862148
BFGS: 1 17:46:12 -90.834124 0.870723
BFGS: 2 17:46:12 -90.963024 0.898004
BFGS: 3 17:46:12 -91.088970 0.880138
BFGS: 4 17:46:13 -91.203826 0.781782
BFGS: 5 17:46:13 -91.297442 0.606907
BFGS: 6 17:46:13 -91.364196 0.391835
BFGS: 7 17:46:14 -91.402734 0.175987
BFGS: 8 17:46:14 -91.414821 0.113372
BFGS: 9 17:46:14 -91.416549 0.088217
BFGS: 10 17:46:14 -91.418690 0.064503
BFGS: 11 17:46:15 -91.419422 0.050462
BFGS: 12 17:46:15 -91.419624 0.033380
BFGS: 13 17:46:15 -91.419661 0.028622
BFGS: 14 17:46:16 -91.419720 0.023249
BFGS: 15 17:46:16 -91.419815 0.019779
BFGS: 16 17:46:16 -91.419944 0.016734
BFGS: 17 17:46:17 -91.420073 0.016117
BFGS: 18 17:46:17 -91.420165 0.014813
BFGS: 19 17:46:17 -91.420217 0.011150
BFGS: 20 17:46:18 -91.420241 0.005793
BFGS: 21 17:46:18 -91.420250 0.003907
BFGS: 22 17:46:18 -91.420253 0.001774
BFGS: 23 17:46:18 -91.420253 0.000375
BFGS: 24 17:46:19 -91.420253 0.000104
BFGS: 25 17:46:19 -91.420253 0.000019
BFGS: 26 17:46:19 -91.420253 0.000003
BFGS: 27 17:46:20 -91.420253 0.000000
BFGS: 28 17:46:20 -91.420253 0.000000
BFGS: 29 17:46:20 -91.420253 0.000000
Minimization converged after 29 steps.
Maximum force component: 3.0035334851430096e-09 eV/Angstrom
Maximum stress component: 2.6184914497223304e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[8.92498151e-36 5.64176395e-35 1.86559231e-01]
[3.69826804e-35 2.67866081e-35 6.86559231e-01]
[0.00000000e+00 0.00000000e+00 8.13440769e-01]
[0.00000000e+00 0.00000000e+00 3.13440769e-01]
[3.33333333e-01 6.66666667e-01 5.21231907e-01]
[6.66666667e-01 3.33333333e-01 2.12319066e-02]
[6.66666667e-01 3.33333333e-01 4.78768093e-01]
[3.33333333e-01 6.66666667e-01 9.78768093e-01]
[3.33333333e-01 6.66666667e-01 6.46658631e-01]
[6.66666667e-01 3.33333333e-01 1.46658631e-01]
[6.66666667e-01 3.33333333e-01 3.53341369e-01]
[3.33333333e-01 6.66666667e-01 8.53341369e-01]]
cellpar = Cell([[2.598534340544324, -1.7568846352628677e-17, -3.449467542134741e-37], [-1.299267170272162, 2.250396751517629, -6.209274000655481e-37], [-2.077279418390891e-36, -9.353803378149765e-36, 12.708453721124053]])
forces = [[-1.17441165e-31 5.54765631e-32 1.34355249e-09]
[ 1.81499982e-31 -9.24609385e-32 1.34355249e-09]
[ 1.28117635e-31 -7.39687508e-32 -1.34355249e-09]
[-8.54117563e-32 9.24609385e-32 -1.34355249e-09]
[ 3.84352904e-31 -2.21906252e-31 9.32660619e-10]
[-1.28117635e-31 7.39687508e-32 9.32660619e-10]
[-1.28117635e-31 2.21906252e-31 -9.32660619e-10]
[ 4.27058782e-32 7.39687508e-32 -9.32660619e-10]
[ 6.40588173e-32 -3.69843754e-32 3.00353349e-09]
[-1.17441165e-31 9.24609385e-32 3.00353349e-09]
[-6.40588173e-32 3.69843754e-32 -3.00353349e-09]
[ 1.06764695e-31 -3.69843754e-32 -3.00353349e-09]]
stress = [ 3.58014734e-11 3.58014734e-11 -2.61849145e-10 1.37917264e-32
-2.90672518e-44 6.83425264e-27]
energy per atom = -0.22400389901430273
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0