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 *****************************************
