[ase-users] ASE relaxation

[Protik Das]

Dear Dr. Kim,

If by single point calculations, you meant a single ionic step, then yes.
You should set IBRION to -1 and NSW to 0.

When using internal optimizer of ASE, you can think VASP as simply a force
calculator. ASE reads the forces and related parameters from VASP output
and uses the internal optimizer to relax the structure.

Thanks.

On Thu, Sep 13, 2018 at 6:59 PM "김민철" via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Hi all,
>
>
>
> I have an inquiry on ASE relaxation calculations.
>
>
>
> If I set the calculator to Vasp and do structure optimization with ASE
> internal optimizers,
>
>
>
> does the ASE code get the force, hessian and energy from VASP and feeds it
> to the ASE internal optimizer?
>
>
>
> If this is the case It is more reasable to let VASP to only perform single
> point calculations instead of structure optimization right?
>
>
>
> Thanks
>
>
>
> =============================================
>
> Dr. Min-Cheol Kim
>
>
>
> Post Doc.
>
> Computational Science Research Center
>
> Korea Institute of Science and Technology (KIST)
>
> Hwarangno 14-gil 5, Seongbuk-gu, Seoul 136-791
>
> Republic of Korea
>
>
>
> Cell : +82-10-5376-9401
>
> Email : mincheolkim at kist.re.kr
>
> =============================================
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users



-- 
Protik Das,
ECE Graduate Student,
LATTE (http://latte.ece.ucr.edu <http://latte.ee.ucr.edu/>),
University of California, Riverside.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20180913/4304ad23/attachment-0001.html>