[Pw_forum] calculating equilibrium lattice constant

[Lorenzo Paulatto]

In data 26 ottobre 2009 alle ore 15:00:25, Hande Ustunel  
<hande at newton.physics.metu.edu.tr> ha scritto:
> If it is a shell script that you are running you might try something like

I don't want to be picky, but there was a missing "$", this is a correct  
script:

    for file in out.*
    do
      E=`grep ! $file | tail -1 | awk '{print $5}'`
      echo $E >> energies-file
    done

If you only want to find the energy minimum you can just do a vc-relax  
calculation, which will do all the work for you. It will not give you the  
energy/volume curve though, and it may relax more than you expect (e.g.  
moving some parameter that you wanted to keep fixed).

regards

-- 
Lorenzo Paulatto
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