It sounds like you got some problems with smearing. I would try other smearing methods. -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida.
"Men don't need hand to do things" On Mon, May 24, 2010 at 2:33 PM, shu xu <sxu2 at ncsu.edu> wrote: > hi, I am doing relaxation of graphene on SiC with tpss pseudopotential and >> received the following error message. >> I did the relaxation with GGA pseudopotentials and there was no problem. >> Why it could not get through with tpss PP? >> >> >> >> iteration # 8 ecut= 40.00 Ry beta=0.30 >> Davidson diagonalization with overlap >> ethr = 1.00E-02, avg # of iterations = 1.0 >> >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> from efermig : error # 1 >> >> >> internal error, cannot braket Ef >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> part of the input file is : >> >> >> >> >> forc_conv_thr = 1.0D-3, >> etot_conv_thr = 1.0D-4, >> tstress = .true. , >> tprnfor = .true. , >> dipfield = .true. , >> tefield = .true. , >> / >> &SYSTEM >> >> ecutwfc = 40 , >> ecutrho = 320 , >> occupations = 'smearing' , >> degauss = 0.01D0 , >> smearing = 'mp' , >> edir = 3, >> eamp = 0, >> eopreg = 0.01, >> emaxpos = 0.6302, >> / >> &ELECTRONS >> mixing_mode = 'plain' , >> mixing_beta = 0.3 , >> diagonalization = 'david' , >> >> / >> &IONS >> pot_extrapolation = 'first_order', >> wfc_extrapolation = 'first_order' >> >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100524/e8fd7897/attachment.htm
