[Pw_forum] calculating equilibrium lattice constant

[mohnish pandey]

Thanks a lot Dear Hande and Cantele...

On Mon, Oct 26, 2009 at 7:30 PM, Hande Ustunel <
hande at newton.physics.metu.edu.tr> wrote:

> Dear Mohnish
>
> If it is a shell script that you are running you might try something like
>
>    for file in out.*
>    do
>    E=`grep ! $file | tail -1 | awk '{print $5}'`
>    echo E >> energies-file
>    done
>
> This is just a snippet you can place in your script as required. Please do
> be careful about the way the quotation marks are pointing.
>
> Best wishes,
> Hande
>
> On Mon, 26 Oct 2009, mohnish pandey wrote:
>
> > I am beginner of quantum espresso. I am trying to calculate the lattice
> > constant for zinc oxide graphitic and wurtzitic structure . I am using a
> > script for that. But I have to see each and every file to check the
> energy
> > and to decide which one is minimum. Can you guys please help me to get a
> > shortcut for this I mean after running a loop I get a minimum energy file
> > instead of doing it manually and then deciding which lattice parammeters
> > fits to minimum energy..
> >
> > Thanks in advance.
> > Mohnish Pandey
> >
> >
>
> --
> Hande Toffoli
> Department of Physics
> Office 439
> Middle East Technical University
> Ankara 06531, Turkey
> Tel : +90 312 210 3264
> http://www.physics.metu.edu.tr/~hande<http://www.physics.metu.edu.tr/%7Ehande>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Mohnish Pandey
Y6262,4th Year Undergraduate,
Department of Chemical Engineering,
IIT KANPUR
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20091027/7ca5ee36/attachment.html>