[Pw_forum] cp with metals

[Nichols A. Romero]

Nicola,

As far as I can tell, Born-Oppenheimer MD is not present in the
publicly available version of the CP code in ESPRESS0 3.0. You must be
speaking of some developmental version od ESPRESSO?

I'm interested in doing a variable-cell constant-temperature
calculation at a target pressure, i.e. NPT ensemble... I assuming this
is possible with CP code?

Bests,
On 11/22/05, Nicola Marzari <marzari at mit.edu> wrote:
>
>
> 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,
>
>                                niocla
>
>
> 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)
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>
> --
> ---------------------------------------------------------------------
> 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
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--
Dr. Nichols A. Romero, PhD.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)