On Wed, 28 Apr 2010 15:20:45 +0200, <kazempoor at ph.iut.ac.ir> wrote: > Does anyone has PAW pseudopotential for Ti and O? > Thanks a lot
There is an input file for the oxygen in atomic_doc/paw_library/input About titanium... I have an input (attached) but I have never tested it. I.e. the logarithmic derivatives look honest, but it may not fit properly the experimental data: cell parameter, phonons... I'm attaching it to the email so you can test it. If it works, or if you can make it work with minor modifications, please let me know. regards -- Lorenzo Paulatto *** Note: my affiliation has changed! please send future correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> *** post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously: phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/ -------------- next part -------------- A non-text attachment was scrubbed... Name: Ti.in Type: application/octet-stream Size: 767 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100428/7314d47d/attachment.obj
