On Fri, Jun 8, 2012 at 9:17 AM, David Furman <sirok4 at gmail.com> wrote:
> Do I have to change the given initial xyz coordinates in atom_positions > AND the celldm() , or just change the celldm() accordingly to the > compression and pw.x will do the proper changes to the positions of the > atoms ? > > ** > > ** > Dear David, it depends on how you have specified the atomic positions. If you have used alat (=celldm(1)) units (which is the default) or crystal base units then the atomic position will scale automatically. If you have used Angstrom or Bohr unis, than you will have to rescale them by hand (or convert them to alat units). bests -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120608/888f6845/attachment.htm
