[Pw_forum] Does anyone have C.pz-mt.UPF ?
Nicola Marzari
marzari at MIT.EDU
Wed Apr 4 15:59:39 CEST 2007
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
More information about the Pw_forum
mailing list