[Pw_forum] PAW for Ti and O

[Lorenzo Paulatto]

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 - Université 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://lists.quantum-espresso.org/pipermail/users/attachments/20100428/7314d47d/attachment.obj>