Dear Giovanni Thanks for your reply.
How to remove the artificial translation when processing the coordinates? Thanks once again. --- En date de?: Mar 18.1.11, Giovanni La Penna <glapenna at iccom.cnr.it> a ?crit?: De: Giovanni La Penna <glapenna at iccom.cnr.it> Objet: Re: [Pw_forum] Mean Square Displacement (MSD) of atoms ?: "PWSCF Forum" <pw_forum at pwscf.org> Date: Mardi 18 janvier 2011, 11h01 Just a warning when adapting a code for msqd calculation. Maybe it is well known, but repetita iuvant. The *.pos trajectory files can be processed directly because the atoms are free to exit the cell. In the case of animated xsf files (those produced by cppp and visible for graphical manipulations with Vmd or Xcrysden) atoms that exit the cell are inserted from the opposite side. In the jargon, they are wrapped in the cell. So, in this latter case, do not forget to remove the artificial translation when processing the coordinates. ? ? ? ? ? ? ???Giovanni ============================================================ Giovanni La Penna - National research council (Cnr) Institute for chemistry of organo-metallic compounds (Iccom) via Madonna del Piano 10, I-50019 Sesto Fiorentino, Firenze, Italy tel.: +39 055 522-5264, fax: +39 055 522-5203 e-mail: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna skype: giovannilapenna ============================================================ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110118/6566324b/attachment.htm