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_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001
==== 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 14:57:49       -7.672816         2.077954
BFGS:    1 14:57:50       -7.776809         1.754114
BFGS:    2 14:57:50       -7.912172         1.133850
BFGS:    3 14:57:50       -7.986661         0.460966
BFGS:    4 14:57:50       -8.006759         0.110175
BFGS:    5 14:57:51       -8.008967         0.039317
BFGS:    6 14:57:51       -8.009209         0.016345
BFGS:    7 14:57:51       -8.009225         0.017505
BFGS:    8 14:57:52       -8.009242         0.021011
BFGS:    9 14:57:52       -8.009294         0.027204
BFGS:   10 14:57:52       -8.009414         0.033905
BFGS:   11 14:57:52       -8.009631         0.041661
BFGS:   12 14:57:53       -8.009765         0.026960
BFGS:   13 14:57:53       -8.009854         0.000779
BFGS:   14 14:57:53       -8.009854         0.000121
BFGS:   15 14:57:53       -8.009854         0.000004
BFGS:   16 14:57:54       -8.009854         0.000000
Minimization converged after 16 steps.
Maximum force component: 3.40630168997205e-32 eV/Angstrom
Maximum stress component: 7.240402527328502e-11 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([[2.6206364952180525, -5.288135189139678e-17, 3.951860143223234e-37], [-1.3103182476090263, 2.2695377789434508, -6.795544172743704e-37], [-7.422419635564108e-37, 2.683931891872617e-35, 4.145280366577442]])
forces =  [[-6.09922570e-69  2.20546765e-67  3.40630169e-32]
 [ 6.09922570e-69 -2.20546765e-67 -3.40630169e-32]]
stress =  [-5.53684597e-11 -5.53684597e-11  7.24040253e-11  3.00248317e-34
 -2.36384245e-34 -3.92876978e-27]
energy per atom =  -4.004927029535824
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0