Dear Emine Thank you for this detailed description. Regards, Hai-Ping
On Thu, Feb 19, 2009 at 11:39 PM, e kb <eminekb at yahoo.com> wrote: > Dear Hai-Ping > Nick is right, DCC for partial periodicity is not in the cvs version of the > code yet. > The main issue is not the "whichbc" parameter that you've checked in the > Multigrid directory. The way that the true potential is > calculated (add_boundary.f90) and Poisson equation that is solved should be > modified accordingly (add_dcc_field.f90). > Regards, > > Emine Kucukbenli, > grad student, SISSA, Italy. > > --- On *Thu, 2/19/09, lan haiping <lanhaiping at gmail.com>* wrote: > > From: lan haiping <lanhaiping at gmail.com> > Subject: Re: [Pw_forum] DCC correction to electrostatic potential > To: "PWSCF Forum" <pw_forum at pwscf.org> > Date: Thursday, February 19, 2009, 4:12 AM > > > 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 >> ***************************************** >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > -- > Hai-Ping Lan > Department of Electronics , > Peking University , Bejing, 100871 > lanhaiping at gmail.com, hplan at pku.edu.cn > > _______________________________________________ > Pw_forum mailing listPw_forum at > pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090220/a5823560/attachment.htm
