[Pw_forum] EE namelist

Oliviero Andreussi oliviero at MIT.EDU
Tue May 17 15:09:18 CEST 2011

Dear Adriano,

As far as I know the dcc correction has been disabled in the last 
version of the code. The author is reimplementing it, I am not sure when 
it will be available again. You can use other approaches for isolated 
systems, if you are only interested in the energy correction, 
makov-payne is an alternative, just specify assume_isolated = 
'makov-payne' in the &SYSTEM  namelist. Otherwise I think there are 
other correction schemes for periodic boundaries implemented, try to 
have a look at the assume_isolated keyword.


Oliviero Andreussi

Postdoctoral Associate, DMSE-MIT,
77 Massachusetts Ave,
Cambridge, MA, 02139, USA

On 17/05/11 13:04, martins at if.uff.br wrote:
> Dear users,
> I'm interested in running the PW program for simulating an isolated
> system. I know that I have to set the assume_isolated variable to
> 'dcc', for example. In this case, I have to supply an extra namelist
> (&EE), but in the user manual and in the wiki of the espresso code has
> not anything about this. Is there any reference for this namelist? An
> example?
> I appreciate any help. Regards,
> Adriano
> ------------------------------------
> Adriano de Souza Martins
> Professor Adjunto III
> Departamento de Física - ICEx
> Polo Universitário de Volta Redonda
> Universidade Federal Fluminense - Brazil
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