[Pw_forum] cp with metals

Nicola Marzari marzari at MIT.EDU
Tue Nov 22 17:42:34 CET 2005


Dear Nicholas,

the formulation you mention is the one of an elecronic thermostat.

In the recently developed version 3.0 of Espresso, the CP code
can also do Born-Oppenheimer moelcular dynamics with variable
occupations (we have a 1997 PRL on that).

It probably needs a few more weeks of testing to make sure
everything is ironed out, but that would be the first choice to
deal with system that are really metallic (the electronic thermostat
helps only if the loss of adiabiticity is small).

Best,

				nicola


Nichols A. Romero wrote:

> Hi,
> 
> How does the Car-Parinello MD code in the ESPRESSO package handle
> metallic cases? Does it implement the method by Blochl et. al PRB 45,
> 9413 (1992).
> 
> Bests,
> --
> Dr. Nichols A. Romero, PhD.
> 1613 Denise Dr. Apt. D
> Forest Hill, MD 21050
> 443-567-8328 (C)
> 410-306-0709 (O)
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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