element(s):
['C']
AFLOW prototype label:
A_hR2_166_c
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4675532', '5.0459694', '0.83331463']
model name:
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0. 0. 0.33331463]]
spacegroup = 166
cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]]
=========================================
Step Time Energy fmax
BFGS: 0 15:54:28 -44.243978 1.0659
BFGS: 1 15:54:28 -44.321796 0.3566
BFGS: 2 15:54:28 -44.328742 0.2451
BFGS: 3 15:54:28 -44.332567 0.2159
BFGS: 4 15:54:28 -44.337760 0.1857
BFGS: 5 15:54:28 -44.340879 0.1836
BFGS: 6 15:54:28 -44.342875 0.1850
BFGS: 7 15:54:28 -44.344073 0.1863
BFGS: 8 15:54:28 -44.348394 0.1883
BFGS: 9 15:54:28 -44.354107 0.2228
BFGS: 10 15:54:28 -44.360257 0.2676
BFGS: 11 15:54:28 -44.366747 0.2991
BFGS: 12 15:54:28 -44.373435 0.3190
BFGS: 13 15:54:28 -44.380198 0.3306
BFGS: 14 15:54:28 -44.386933 0.3352
BFGS: 15 15:54:28 -44.393550 0.3332
BFGS: 16 15:54:28 -44.399962 0.3240
BFGS: 17 15:54:28 -44.406075 0.3055
BFGS: 18 15:54:28 -44.411767 0.2737
BFGS: 19 15:54:28 -44.416821 0.2194
BFGS: 20 15:54:28 -44.420632 0.1150
BFGS: 21 15:54:28 -44.421487 0.0394
BFGS: 22 15:54:28 -44.421678 0.0064
BFGS: 23 15:54:28 -44.421702 0.0020
BFGS: 24 15:54:28 -44.421703 0.0002
BFGS: 25 15:54:28 -44.421703 0.0000
BFGS: 26 15:54:28 -44.421703 0.0000
BFGS: 27 15:54:28 -44.421703 0.0000
BFGS: 28 15:54:28 -44.421703 0.0000
Minimization converged after 28 steps.
Maximum force component: 3.2224865854450324e-09 eV/Angstrom
Maximum stress component: 1.6893820128671706e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C']
basis = [[0. 0. 0.33131367]
[0. 1. 0.66868633]
[0.66666667 0.33333333 0.664647 ]
[0.66666667 0.33333333 0.00201966]
[0.33333333 0.66666667 0.99798034]
[0.33333333 0.66666667 0.335353 ]]
cellpar = Cell([[2.4546226999886893, 1.3708931569327603e-18, -4.369609959438817e-16], [-1.2273113499943447, 2.1257656148961557, -1.4087111938897325e-15], [-2.3960737860763116e-15, -9.527561650725803e-15, 11.0545042578609]])
forces = [[-6.98474728e-25 -2.77736994e-24 3.22248659e-09]
[ 6.98476018e-25 2.77736845e-24 -3.22248659e-09]
[-6.98475158e-25 -2.77736994e-24 3.22248659e-09]
[ 6.98476018e-25 2.77736771e-24 -3.22248659e-09]
[-6.98474728e-25 -2.77736994e-24 3.22248659e-09]
[ 6.98475803e-25 2.77736808e-24 -3.22248659e-09]]
stress = [-1.68938201e-10 -1.68938201e-10 -4.62276885e-11 -2.49304817e-25
7.34806067e-26 2.88453118e-25]
energy per atom = -7.403617114477115
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0