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

[Protik Das]

What calculation are you doing? Did you relax your surface before these
calculations?

On Sun, Jun 18, 2017 at 10:54 PM Zhang, Qiang via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> 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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-- 
Protik Das,
ECE Graduate Student,
LATTE (http://latte.ece.ucr.edu),
University of California, Riverside.
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