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 14:55:12       -7.672816        2.0780
BFGS:    1 14:55:12       -7.776809        1.7541
BFGS:    2 14:55:12       -7.912172        1.1338
BFGS:    3 14:55:12       -7.986661        0.4610
BFGS:    4 14:55:12       -8.006759        0.1102
BFGS:    5 14:55:13       -8.008967        0.0393
BFGS:    6 14:55:13       -8.009209        0.0163
BFGS:    7 14:55:13       -8.009225        0.0175
BFGS:    8 14:55:13       -8.009242        0.0210
BFGS:    9 14:55:13       -8.009294        0.0272
BFGS:   10 14:55:13       -8.009414        0.0339
BFGS:   11 14:55:14       -8.009631        0.0417
BFGS:   12 14:55:14       -8.009765        0.0270
BFGS:   13 14:55:14       -8.009854        0.0008
BFGS:   14 14:55:14       -8.009854        0.0001
BFGS:   15 14:55:14       -8.009854        0.0000
BFGS:   16 14:55:15       -8.009854        0.0000
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