[Pw_forum] Does anyone have C.pz-mt.UPF ?

[Nicola Marzari]

Dear Niu Li,


we have generated a LDA Troullier-Martins pseudopotential for C,
using the Firtz-Haber code and its standard input for C, and then
the fhi to upf converter.

It's actually fairly useful for third-order calculations (e.g.
electron-phonon), since for C LDA and GGA are of comparable
accuracy, and LDA is more well behaved with respect to convergence
of higher-order derivatives. In addition, the TM recipe makes it
smoother than the currently available von-Barth-Car, on the pwscf
database.

We'll send you a copy, and send one to the database, to be posted.


				nicola



li niu wrote:
> Dear all,
>  
> Does anyone have C.pz-mt.UPF ?
> Would you please send it to my mailbox: niuli1978 at yahoo.com.cn 
> <mailto:niuli1978 at yahoo.com.cn> ?
> Thanks in advance!
>  
> Best!
>  
> Niu Li
> 
> ------------------------------------------------------------------------
> 雅虎免费邮箱-3.5G容量，20M附件 <http://cn.mail.yahoo.com/>


-- 
---------------------------------------------------------------------
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