[Pw_forum] fix volume

[Sakhrawi Taoufek]

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
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