[Pw_forum] Reading *.out file

Ilya Ryabinkin igryabinkin at gmail.com
Fri Nov 3 12:19:29 CET 2017


If it's not a bug, do you use coordinates given in terms of unit cell
fractions? For cubic cells then the only alat(1) will change.

--
Ilya

On Fri, Nov 3, 2017 at 3:17 AM, Amar Singh <amarsingh122014 at rediffmail.com>
wrote:

> Dear Friends,
> ​My vc-relax *.out file shows the same celldm parameters at the end of
> file as in the beginning, though the volume of cell has changed. Why it is
> so, and how can I find the new optimized lattice parameters.
> Can any software convert this *.out file to *.cif or any other format
> where I can see the lattice parameters.
> thanks
> Amar
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
*******************************************************
                    Ilya Ryabinkin
                 Postdoctoral Scholar
          Physical and Environmental Sciences
           University of Toronto Scarborough
  http://www.utsc.utoronto.ca/~aizmaylov/Members.html
*******************************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171103/427f2ab3/attachment.html>


More information about the users mailing list