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_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_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 10:57:11       -8.208480         2.912346
BFGS:    1 10:57:12       -8.406407         1.709289
BFGS:    2 10:57:12       -8.528303         0.716694
BFGS:    3 10:57:13       -8.554397         0.211752
BFGS:    4 10:57:13       -8.555679         0.097472
BFGS:    5 10:57:14       -8.555966         0.068709
BFGS:    6 10:57:14       -8.556672         0.067585
BFGS:    7 10:57:15       -8.557036         0.036815
BFGS:    8 10:57:15       -8.557136         0.011050
BFGS:    9 10:57:16       -8.557144         0.001942
BFGS:   10 10:57:16       -8.557144         0.000070
BFGS:   11 10:57:17       -8.557144         0.000005
BFGS:   12 10:57:17       -8.557144         0.000000
BFGS:   13 10:57:18       -8.557144         0.000000
Minimization converged after 13 steps.
Maximum force component: 3.1359868844238444e-32 eV/Angstrom
Maximum stress component: 7.724817625491574e-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([[2.5442148200625545, -3.805606476110671e-17, -1.96454143475406e-36], [-1.2721074100312773, 2.2033546668590263, -1.749339889048863e-36], [5.489822977589137e-36, -4.811883569622181e-35, 4.138920533190713]])
forces =  [[-3.13598688e-32  1.81056287e-32 -2.65709033e-34]
 [ 3.13598688e-32 -1.81056287e-32  2.65709033e-34]]
stress =  [-1.50164518e-11 -1.50164518e-11 -7.72481763e-11 -8.10961454e-33
  1.56069605e-33  3.32096365e-27]
energy per atom =  -4.27857201499418
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.