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_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_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 10:58:37       -3.381596         3.943253
BFGS:    1 10:58:40       -3.631403         1.921007
BFGS:    2 10:58:42       -3.724153         0.659256
BFGS:    3 10:58:44       -3.735953         0.233260
BFGS:    4 10:58:46       -3.737203         0.094867
BFGS:    5 10:58:49       -3.737626         0.081468
BFGS:    6 10:58:51       -3.738055         0.047828
BFGS:    7 10:58:53       -3.738167         0.015645
BFGS:    8 10:58:55       -3.738181         0.003824
BFGS:    9 10:58:57       -3.738182         0.000237
BFGS:   10 10:58:59       -3.738182         0.000011
BFGS:   11 10:59:02       -3.738182         0.000000
BFGS:   12 10:59:04       -3.738182         0.000000
Minimization converged after 12 steps.
Maximum force component: 5.372801878008816e-32 eV/Angstrom
Maximum stress component: 2.672680153537548e-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([[2.516632143418466, -7.033086258294573e-18, 2.448630545726251e-35], [-1.258316071709233, 2.179467368180875, 2.2668305851708452e-35], [-2.0969931669643208e-35, -7.670732826320919e-35, 4.108856651643103]])
forces =  [[-1.03399620e-32 -5.37280188e-32 -9.61239573e-67]
 [-3.10198861e-32  1.79093396e-32 -1.49390502e-68]]
stress =  [-6.67484707e-11 -6.67484707e-11 -2.67268015e-10  9.17609370e-34
  3.01573803e-45 -4.03435688e-27]
energy per atom =  -1.8690908431193856
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0