element(s):
['C']
AFLOW prototype label:
A_cP20_221_gj
Parameter names:
['a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.215', '0.26228631', '0.15146094']
model name:
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0.26228631 0.26228631 0.26228631]
[0.5 0.15146094 0.15146094]]
spacegroup = 221
cell = [[5.215, 0, 0], [0, 5.215, 0], [0, 0, 5.215]]
=========================================
Step Time Energy fmax
BFGS: 0 11:03:29 -141.807035 6.285295
BFGS: 1 11:03:29 -144.223440 1.799063
BFGS: 2 11:03:30 -144.866850 0.532932
BFGS: 3 11:03:30 -144.917360 0.314984
BFGS: 4 11:03:30 -144.923112 0.301096
BFGS: 5 11:03:30 -144.935733 0.258007
BFGS: 6 11:03:31 -144.955630 0.318820
BFGS: 7 11:03:31 -144.976239 0.301266
BFGS: 8 11:03:31 -144.988063 0.122734
BFGS: 9 11:03:31 -144.989520 0.021207
BFGS: 10 11:03:31 -144.989610 0.001010
BFGS: 11 11:03:32 -144.989611 0.000072
BFGS: 12 11:03:32 -144.989611 0.000002
BFGS: 13 11:03:32 -144.989611 0.000000
BFGS: 14 11:03:32 -144.989611 0.000000
Minimization converged after 14 steps.
Maximum force component: 1.8530123869646555e-10 eV/Angstrom
Maximum stress component: 1.186596025324128e-11 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']
basis = [[0.2675626 0.2675626 0.2675626 ]
[0.7324374 0.7324374 0.2675626 ]
[0.7324374 0.2675626 0.7324374 ]
[0.2675626 0.7324374 0.7324374 ]
[0.2675626 0.2675626 0.7324374 ]
[0.7324374 0.7324374 0.7324374 ]
[0.2675626 0.7324374 0.2675626 ]
[0.7324374 0.2675626 0.2675626 ]
[0.5 0.16328401 0.16328401]
[0.5 0.83671599 0.16328401]
[0.5 0.16328401 0.83671599]
[0.5 0.83671599 0.83671599]
[0.16328401 0.5 0.16328401]
[0.16328401 0.5 0.83671599]
[0.83671599 0.5 0.16328401]
[0.83671599 0.5 0.83671599]
[0.16328401 0.16328401 0.5 ]
[0.83671599 0.16328401 0.5 ]
[0.16328401 0.83671599 0.5 ]
[0.83671599 0.83671599 0.5 ]]
cellpar = Cell([[5.172245141102065, 2.208926658373828e-32, 2.785344716715189e-32], [1.158351417753405e-32, 5.172245141102065, 6.474962205596597e-18], [5.224259878964145e-33, 6.474962205596615e-18, 5.172245141102065]])
forces = [[-2.58945568e-11 -2.58945568e-11 -2.58945568e-11]
[ 2.58945568e-11 2.58945568e-11 -2.58945568e-11]
[ 2.58945568e-11 -2.58945568e-11 2.58945568e-11]
[-2.58945568e-11 2.58945568e-11 2.58945568e-11]
[-2.58945568e-11 -2.58945568e-11 2.58945568e-11]
[ 2.58945568e-11 2.58945568e-11 2.58945568e-11]
[-2.58945568e-11 2.58945568e-11 -2.58945568e-11]
[ 2.58945568e-11 -2.58945568e-11 -2.58945568e-11]
[ 6.02156562e-43 1.85301239e-10 1.85301239e-10]
[-2.27827117e-43 -1.85301239e-10 1.85301239e-10]
[-1.70007583e-31 1.85301239e-10 -1.85301239e-10]
[-6.02156562e-43 -1.85301239e-10 -1.85301239e-10]
[ 1.85301239e-10 2.32014979e-28 1.85301239e-10]
[ 1.85301239e-10 -2.31972477e-28 -1.85301239e-10]
[-1.85301239e-10 2.31972477e-28 1.85301239e-10]
[-1.85301239e-10 -2.32014979e-28 -1.85301239e-10]
[ 1.85301239e-10 1.85301239e-10 2.31972477e-28]
[-1.85301239e-10 1.85301239e-10 2.31972477e-28]
[ 1.85301239e-10 -1.85301239e-10 -2.32057481e-28]
[-1.85301239e-10 -1.85301239e-10 -2.31972477e-28]]
stress = [ 1.18659603e-11 1.18659603e-11 1.18659603e-11 -6.19796171e-27
-7.67911212e-34 3.69154390e-49]
energy per atom = -7.249480532369736
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0