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> ??: Sakhrawi Taoufek <tsakhrawi at yahoo.com>; PWSCF Forum <pw_forum at pwscf.org> Envoy? 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121112/491346f5/attachment.html
