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

[Zeyuan Tang]

"vacuum" parameter in fcc111() refers to amount of vacuum added on both sides of the slab.

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From: ase-users-bounces at listserv.fysik.dtu.dk <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Niels Bendtsen Halck via ase-users <ase-users at listserv.fysik.dtu.dk>
Sent: Monday, June 19, 2017 3:23 PM
To: Zhang, Qiang; ase-users at listserv.fysik.dtu.dk
Subject: Re: [ase-users] ASE made Pt(111) surface, cannot converge in VASP

Hi Qiang

I canøt remember how the vacuum tag is handled but check your unit cell dimensions and the distance between two slabs in the z direction. (you can do that in the ase-gui easily)

You might have twice the vacuum you expect.

Niels Bendtsen Halck
Postdoc
DTU Energy
Bygning 309
2800 Kgs. Lyngby
ntben at dtu.dk
________________________________________
Fra: ase-users-bounces at listserv.fysik.dtu.dk [ase-users-bounces at listserv.fysik.dtu.dk] p&#229; vegne af Zhang, Qiang via ase-users [ase-users at listserv.fysik.dtu.dk]
Sendt: 19. juni 2017 02:16
Til: ase-users at listserv.fysik.dtu.dk
Emne: [ase-users] ASE made Pt(111) surface, cannot converge in VASP

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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