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_BonnyCastinBullens_2013_FeCrW__SM_699257350704_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 15:45:36       -7.672816         2.077954
BFGS:    1 15:45:36       -7.776809         1.754114
BFGS:    2 15:45:36       -7.912172         1.133850
BFGS:    3 15:45:36       -7.986661         0.460966
BFGS:    4 15:45:36       -8.006759         0.110175
BFGS:    5 15:45:36       -8.008967         0.039317
BFGS:    6 15:45:37       -8.009209         0.016345
BFGS:    7 15:45:37       -8.009225         0.017505
BFGS:    8 15:45:37       -8.009242         0.021011
BFGS:    9 15:45:37       -8.009294         0.027204
BFGS:   10 15:45:37       -8.009414         0.033905
BFGS:   11 15:45:38       -8.009631         0.041661
BFGS:   12 15:45:38       -8.009765         0.026960
BFGS:   13 15:45:38       -8.009854         0.000779
BFGS:   14 15:45:38       -8.009854         0.000121
BFGS:   15 15:45:38       -8.009854         0.000004
BFGS:   16 15:45:39       -8.009854         0.000000
Minimization converged after 16 steps.
Maximum force component: 4.662368819610975e-33 eV/Angstrom
Maximum stress component: 7.240378660871296e-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([[2.620636495218053, -5.908427717632497e-17, 4.9389171055484377e-36], [-1.3103182476090265, 2.26953777894345, 1.6607921248301247e-35], [-8.807181831311096e-36, -2.2830068579890592e-35, 4.145280366577441]])
forces =  [[-2.69181989e-33 -4.66236882e-33 -4.42642146e-68]
 [ 2.69181989e-33  4.66236882e-33  4.42642146e-68]]
stress =  [-5.53686306e-11 -5.53686306e-11  7.24037866e-11  5.45906031e-35
 -9.45536981e-35 -2.98436086e-28]
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