[Pw_forum] cp with metals

[Nicola Marzari]

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.
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