[Pw_forum] calculating equilibrium lattice constant

[Hande Ustunel]

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
> 
> 

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