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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090219/03e48e26/attachment.htm
