Dear BoXiao I also believe it is important to take into consideration relativistic effects in Pt, may be someone with more experience on the group can verify my claim.
Best Regards Ahmed Ahmed Huzayyin Postdoctoral Research Fellow ECE Department University of Toronto ________________________________ From: Heiko Dumlich <[email protected]> To: [email protected] Sent: Monday, October 24, 2011 9:15 AM Subject: Re: [SIESTA-L] pt.psf Dear BoXiao, you can not simply use any platin pseudo potential. You have to optimize it for your problem. Further you have to be consistent with the functional and flavor in the calculation and pseudo potential generation. Therefore I suggest you use atom, which is provided with the siesta release to generate your own pseudo potential. You can find the source files and instructions,manual,tutorials in the folder siesta/Pseudo/atom/ Good Luck and Cheers Heiko On 10/24/11 14:52, BoXiao wrote: >Dear users > > >who could sent me the pt.psf file? many thanks! > > >Best Wishes -- Heiko Dumlich Freie Universität Berlin Fachbereich Physik - AG Reich Arnimallee 14 D-14195 Berlin GERMANY Phone: +49-30-838 56157
