[Pw_forum] How can I generate the USPP of hafnium used by PWSCF?

[Nicola Marzari]

Hongyi Zhao wrote:
> Hi all,
> 
> Now, I want to do some computations on HfO_2 under the vanderbilt's 
> scheme of USPP, but I cann't find any available USPP of hafnium.  What 
> should I do, will you anyone give me some hints?
> 
> Thanks in advance.
> ---
> Honyi Zhao <hongyi.zhao at gmail.com>
> Xinjiang Technical Institute of Physics and Chemistry 
> Chinese Academy of Sciences
> gpg DSA: 0xD108493B


Dear Honyi,

have a look at this:
Davide Ceresoli and David Vanderbilt, "Structural and dielectric 
properties of amorphous ZrO2 and HfO2, Physical Review B 74, 125108 (2006).

Maybe they report the parameters used to generate the pseudo,
or you could ask directly, politely, to Davide or to David if
they could send you a copy.

If they do, send the pseudo also to Paolo Giannozzi,
Paolo Giannozzi <p.giannozzi at fisica.uniud.it>, so he can
update the web site, and mention that it was used for the paper
above.

				nicola



-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu