[Pw_forum] DCC correction to electrostatic potential

[lan haiping]

Dear Nick,
Thanks.
Therefore, My problem is just due to wrong BC handling by QE. I found the
settings for boundary conditions at $QE/Multigrid, and just thought it
should be OK for all possible aperiodic situations.
Would you mind to tell me
which subroutine in $QE/EE accounts for boundary settings ?

Regards,
Hai-Ping

On Thu, Feb 19, 2009 at 1:20 AM, Nicholas E. Singh-Miller
<nedward at mit.edu>wrote:

> Dear Hai-Ping,
>
> I am looking at espresso-4.1CVS.
>
> Looking at the subroutines in EE/, it looks like the DCC correction is
> currently only coded for isolated systems -- in which case the
> calculataion of BCs for a CNT would cut through the charge density. (but I
> could be missing something).
>
> Regads,
>
> Nick
>
> On Wed, 18 Feb 2009, lan haiping wrote:
>
> > Dear All,
> >
> >  I did test calculations on DCC correction implemented in CVS version.
> > I came to  problems when i examine the results of electrostatic
> potential.
> > Would you please give me some hints ?
> > My test calculation is a CNT (10,10)  system,  and the setting for
> > DCC correction is
> >        which_compensation ='dcc',
> >        ecutcoarse = 100.0,
> >        n_charge_compensation= 5,
> >        nlev = 4,
> >        whichbc(1)= 0, whichbc(2)=0,
> >        whichbc(3)=1,
> > But the final fermi energy i obtained is -3.99 eV, which is not
> consistent
> > with
> > previous report on workfunction of CNTs(about 4.6 eV ).
> >
> > Best,
> > Hai-Ping
> >
> >
> >
>
> *****************************************
> Nicholas E. Singh-Miller
> Ph.D. Candidate
> Prof. Marzari Group (quasiamore.mit.edu)
> Materials Science and Engineering
> Massachusetts Institute of Technology
> 13-4066
> (617)324-0372
> *****************************************
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-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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