On Mon, Jan 19, 2015 at 12:54 AM, FF_解析セ_奥野幸洋 <[email protected]> wrote: > Dear PWSCF users and developer. > > I'm now try to calculate Born Oppenheimer molecular dynamics. > I want to see the trajectory of molecular dynamics of pw.x > by using VMD. > > Are there any converter script for pw.x output file to XYZ file > (not only the initial or final, but the all the trajectory of atomic > positions) for viewing VMD software?
the .xyz file format is a bad choice, since it doesn't contain the box information and thus prohibits using periodic copies of the data in VMD. you should instead use the pwo2xsf.sh script to generate an .xsf file format animation and visualize it with VMD. .xsf is a file format supported by VMD and the converter script is part of the QE distribution. axel > > Sincerely, > > Yukihiro Okuno > > -- > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer [email protected] http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
