[Pw_forum] Geometry (Structural) Optimization

[Sridhar Sadasivam]

Hi Amir,
The calculation for geometry optimization does not require data from any
previous scf runs - It is a separate calculation. You need to use the same
pw.x program that you use for scf. But just change the calculation
parameter in &control namelist to 'relax' or 'vc-relax'. Apart from that,
your input file is quite similar to that for scf.
Sridhar
Purdue University

On Wed, Oct 21, 2015 at 7:51 PM, Mofrad, Amir Mehdi (MU-Student) <
amzf5 at mail.missouri.edu> wrote:

> Hi all,
>
>
>   I have done an SCF calculation on a silicon unit cell and I want to do a
> structural (geometry) optimization next. The documentation for this purpose
> was not that helpful and I have a couple of questions, for instance should
> I use the data generated from the scf calculation or should I define a
> thoroughly different input file for this calculation? What is the command
> to do so? Is it the same as pw.x or something else?   Any help would be
> appreciated.
>
>
> Thank you,
>
>
> Amir
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20151021/1c89c8e3/attachment.html>