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> > *? :* 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 > > > > > > > _______________________________________________ > 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
