[Pw_forum] calculating equilibrium lattice constant

[Hande Ustunel]

> 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
> 

Absolutely. Thanks, Lorenzo.

> 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).

One last comment on this is that vc-relax is indeed very handy but it can
also be a little bit tricky. If you want to try it out you might want to
try many different starting conditions and parameters and make sure they
all end up in the same final configuration.

Best wishes,
Hande


-- 
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