Before running the calculation visualizing the structure is extremely important. Try using XCrysden to visualize the structure which you made. And some basic info you will find on MIT-OCW Atomistic material modelling lectures to prepare a QE input file. Below is the link. http://ocw.mit.edu/courses/materials-science-and-engineering/3-320-atomistic-computer-modeling-of-materials-sma-5107-spring-2005/ And please sign your affiliation while writing to this forum so that we know whom we are interacting with.
On Thu, Oct 20, 2011 at 8:51 AM, Gulcin Kucukdalyan <gkucukdalyan at gmail.com>wrote: > Dear Mohnish, > > Thanks a lot for your response. I am trying to prepare an input file for > graphene. I just prepared a text file and tried to run it and did not work. > I really cannot find detailed explanation about how to prepare an input > file. Can you please suggest me any if exist? > > Gulcin > > On Oct 19, 2011, at 10:53 PM, mohnish pandey <mohnish.iitk at gmail.com> > wrote: > > Dear Gulcin ! > > To run an an input file for example an input file of pw.x you should invoke > the command for pw.x. /espresso directory/bin/pw.x <abc.scf.in> > abc.scf.out. In this /espresso directory/ is the address to espresso > directory, "abc.scf.in" is the name of the QE input file and "abc.scf.out" > is the the QE output file. This is the crudest way to run an input file. And > next time please mention your affiliation. Hope it helps. > > On Thu, Oct 20, 2011 at 2:22 AM, Gulcin Kucukdalyan <<gkucukdalyan at > gmail.com> > gkucukdalyan at gmail.com> wrote: > >> HI All, >> >> Could you please tell me how can i run an input file. It is the second >> time i am asking this question. Last time i was asked to read tutorials. It >> is not specified there if i have to prepare a text file or an executable >> file (run_example) like the ones in the examples. If i have to prepare a >> text file how can i run it. >> >> Thanks, >> >> Gulcin >> >> _______________________________________________ >> Pw_forum mailing list >> <Pw_forum at pwscf.org>Pw_forum at pwscf.org >> <http://www.democritos.it/mailman/listinfo/pw_forum> >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > Regards, > MOHNISH, > ----------------------------------------------------------------- > Mohnish Pandey > BTech-Mtech, IIT Kanpur > Senior Project Associate, > Department of Chemical Engineering, > IIT KANPUR, UP, INDIA > ----------------------------------------------------------------- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Regards, MOHNISH, ----------------------------------------------------------------- Mohnish Pandey BTech-Mtech, IIT Kanpur Senior Project Associate, Department of Chemical Engineering, IIT KANPUR, UP, INDIA ----------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111020/b057977d/attachment-0001.htm
