[ase-users] ASE made Pt(111) surface, cannot converge in VASP

[Zhang, Qiang]

Dear ASE users,


I use ase to to make a Pt(111) surface

from ase.build import fcc111
from ase.io import write
slab = fcc111('Pt', size=(3,3,4), a=3.98, vacuum=15.0)
#write('pt111.xyz', slab)

slab.write('POSCAR', vasp5=True)

I use the POSCAR (fix the bottom two Pt layers) for VASP calculation, but it is take long time without converging. Is there something wrong with my script? Thanks for your time.


Sincerely,

Qiang Zhang
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