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

[Zhang, Qiang]

Hello Protik Das,


I just try to relax this created surface POSCAR. It is not converging. Thanks for your time.


Sincerely,


Qiang Zhang

________________________________
From: Protik Das <protik77 at gmail.com>
Sent: Monday, June 19, 2017 2:09:52 AM
To: Zhang, Qiang; ase-users at listserv.fysik.dtu.dk
Subject: Re: [ase-users] ASE made Pt(111) surface, cannot converge in VASP

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<mailto: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<http://ase.io> import write
slab = fcc111('Pt', size=(3,3,4), a=3.98, vacuum=15.0)
#write('pt111.xyz<http://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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