[Pw_forum] fix volume

[Pietro Bonfa']

Dear Sakhrawi,

on linux:

grep "\!" yourfile.out |cut -c 33-49

to extract the total energy from the output file.

You can use sed command to build a bash script that replaces the input
parameters of the calculation.

Kind regards,
Pietro Bonfa'


On 11/12/12 10:10, Sakhrawi Taoufek wrote:
> I read the file, but I have not figured out how to fix the volume myself
> then i each time extract the total energy
> 
> ------------------------------------------------------------------------
> *De :* Paolo Giannozzi <giannozz at democritos.it>
> *À :* Sakhrawi Taoufek <tsakhrawi at yahoo.com>; PWSCF Forum
> <pw_forum at pwscf.org>
> *Envoyé le :* Lundi 12 novembre 2012 9h22
> *Objet :* Re: [Pw_forum] fix volume
> 
> On Mon, 2012-11-12 at 08:13 +0000, Sakhrawi Taoufek wrote:
> 
>> i want to fix the volume and each time calculate the total energy to
> optimize the lattice parameter,
>> there is any idea how to proceed.
> 
> $ grep -i volume PW/Doc/INPUT_PW.def
>               shape  = all axis and angles, keeping the volume fixed
> 
> 
> -- 
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
> 
> 
> 
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
> 


-- 
Pietro Bonfa' - PhD student
Dipartimento di Fisica e Scienze della Terra
"Macedonio Melloni"
Viale delle Scienze 7A
43124 Parma - Italy