element(s):
['C']
AFLOW prototype label:
A_hP16_194_e3f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429']
model name:
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.04670751]
[0.33333333 0.66666667 0.07788125]
[0.33333333 0.66666667 0.17123739]
[0.33333333 0.66666667 0.79740429]]
spacegroup = 194
cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]]
=========================================
Step Time Energy fmax
BFGS: 0 16:49:51 -117.554669 3.320143
BFGS: 1 16:49:51 -117.509769 2.510560
BFGS: 2 16:49:51 -117.708724 1.000451
BFGS: 3 16:49:51 -117.725865 0.637951
BFGS: 4 16:49:51 -117.734614 0.278197
BFGS: 5 16:49:51 -117.736383 0.263158
BFGS: 6 16:49:51 -117.747732 0.107826
BFGS: 7 16:49:51 -117.749752 0.092318
BFGS: 8 16:49:51 -117.751703 0.045029
BFGS: 9 16:49:51 -117.752217 0.020692
BFGS: 10 16:49:51 -117.752285 0.004204
BFGS: 11 16:49:51 -117.752288 0.002040
BFGS: 12 16:49:51 -117.752288 0.002000
BFGS: 13 16:49:51 -117.752288 0.001767
BFGS: 14 16:49:51 -117.752289 0.001449
BFGS: 15 16:49:51 -117.752289 0.001519
BFGS: 16 16:49:51 -117.752290 0.000774
BFGS: 17 16:49:51 -117.752290 0.000151
BFGS: 18 16:49:51 -117.752290 0.000013
BFGS: 19 16:49:51 -117.752290 0.000001
BFGS: 20 16:49:51 -117.752290 0.000000
BFGS: 21 16:49:51 -117.752290 0.000000
BFGS: 22 16:49:51 -117.752290 0.000000
BFGS: 23 16:49:51 -117.752290 0.000000
Minimization converged after 23 steps.
Maximum force component: 3.177986707125769e-09 eV/Angstrom
Maximum stress component: 5.4270651443885723e-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']
basis = [[0.00000000e+00 4.97851199e-35 4.63908552e-02]
[1.86541771e-34 0.00000000e+00 5.46390855e-01]
[4.87781323e-35 0.00000000e+00 9.53609145e-01]
[0.00000000e+00 2.99172595e-35 4.53609145e-01]
[3.33333333e-01 6.66666667e-01 7.82933811e-02]
[6.66666667e-01 3.33333333e-01 5.78293381e-01]
[6.66666667e-01 3.33333333e-01 9.21706619e-01]
[3.33333333e-01 6.66666667e-01 4.21706619e-01]
[3.33333333e-01 6.66666667e-01 1.70105236e-01]
[6.66666667e-01 3.33333333e-01 6.70105236e-01]
[6.66666667e-01 3.33333333e-01 8.29894764e-01]
[3.33333333e-01 6.66666667e-01 3.29894764e-01]
[3.33333333e-01 6.66666667e-01 7.96212280e-01]
[6.66666667e-01 3.33333333e-01 2.96212280e-01]
[6.66666667e-01 3.33333333e-01 2.03787720e-01]
[3.33333333e-01 6.66666667e-01 7.03787720e-01]]
cellpar = Cell([[2.514649882248007, -6.461154866477493e-19, 1.0456452153230152e-34], [-1.2573249411240035, 2.177750679650321, 2.098072008188873e-34], [6.912818230373106e-34, 2.0049128446864463e-33, 16.45461017737586]])
forces = [[-4.62348838e-31 1.56583289e-31 2.75248352e-09]
[ 4.75263610e-31 -1.78952330e-31 2.75248352e-09]
[ 4.64931793e-31 -1.96847564e-31 -2.75248352e-09]
[-3.92609069e-31 1.78952330e-31 -2.75248352e-09]
[ 7.00626382e-32 2.18098153e-32 -3.17798671e-09]
[-2.58295440e-33 4.47380826e-33 -3.17798671e-09]
[-5.16590881e-32 -1.78952330e-32 3.17798671e-09]
[ 8.26545409e-32 -1.43161864e-31 3.17798671e-09]
[ 4.13272705e-32 -7.15809322e-32 5.75357428e-10]
[-1.29147720e-31 8.05285487e-32 5.75357428e-10]
[-1.23981811e-31 7.15809322e-32 -5.75357428e-10]
[-2.41761808e-44 -1.43161864e-31 -5.75357428e-10]
[-4.13272705e-32 -7.15809322e-32 -2.43327525e-10]
[-1.44645447e-31 3.57904661e-32 -2.43327525e-10]
[-4.13272705e-32 7.15809322e-32 2.43327525e-10]
[ 1.65309082e-31 2.96482126e-44 2.43327525e-10]]
stress = [ 1.42719800e-11 1.42719800e-11 5.42706514e-11 -3.43973292e-34
-5.95779197e-34 -8.25625034e-28]
energy per atom = -7.359518116497207
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0