element(s):
['Fe']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4403', '1.5759538']
model name:
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.4403, 0, 0], [-1.22015, 2.1133617928552, 0], [0, 0, 3.8458]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:56:00       -7.694952        3.7375
BFGS:    1 14:56:00       -8.038140        2.3425
BFGS:    2 14:56:00       -8.228542        1.2334
BFGS:    3 14:56:00       -8.302529        0.3610
BFGS:    4 14:56:00       -8.307171        0.1386
BFGS:    5 14:56:00       -8.307618        0.0872
BFGS:    6 14:56:00       -8.308209        0.0812
BFGS:    7 14:56:00       -8.308771        0.0558
BFGS:    8 14:56:00       -8.308983        0.0191
BFGS:    9 14:56:00       -8.309013        0.0052
BFGS:   10 14:56:00       -8.309014        0.0003
BFGS:   11 14:56:00       -8.309014        0.0000
BFGS:   12 14:56:00       -8.309014        0.0000
BFGS:   13 14:56:00       -8.309014        0.0000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.513115969685961e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[2.580895183960257, -3.352606826542921e-17, -6.565923253038432e-36], [-1.2904475919801286, 2.235120793814495, -1.9202091046703993e-35], [1.013012087378447e-35, 2.0124258257809e-35, 4.204164280921415]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.04280362e-10 -2.04280362e-10 -5.51311597e-10 -2.18619317e-33
 -7.57319528e-34  7.41672231e-26]
energy per atom =  -4.154506996622744
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0