Dear Prof. Paolo, Thanks for the advice. I am rerunning scf with pw.x on CPU now and I have already set mixing mode as "local-TF". I also keep nbnd to default and I suppose by default nbnd is (number of electrons/2)*1.2 for the doped graphene supercell (with smearing as a metal).
I will report my finding after. Thank you, Rolly PhD, Research Fellow, Department of Physics and Materials Science, City University of Hong Kong Tel: +852 3442 4000 Fax:+852 3442 0538 -----Original Message----- From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Paolo Giannozzi Sent: Monday, July 18, 2016 2:17 PM To: PWSCF Forum Subject: Re: [Pw_forum] Nickel doped graphene supercell scf calculation with nspin=2 stopped You are using the GPU-enabled version of QE. Try the normal version first. You do not need more than a few bands over the Fermi energy. Setting mixing_mode='TF-local- improves the convergency. Paolo On Sat, Jul 16, 2016 at 6:34 PM, Rolly Ng <roll...@gmail.com> wrote: > Dear QE experts, > > I would like to compute the DOS of Nickel doped graphene supercell > with QE v5.3.0, and our group has already done that with DMol3. > > Our previous publication can be found here, Ding, N., Lu, X., Wu, > C.-M.L., 2012. Comput. Mater. Sci. 51, 141–145. > > Now, I like to refine the computation with QE, so at first I used > "relax" to get the optimized structure of a graphene supercell with of > 72 Carbon atoms and a Nickel atom was added at the center to replace one of > the carbons. > > Then I run scf with nspin=2 and starting magnetization (1) = 0.5 where > (1) refers to the Nickel atom, the scf converged. However, at the very > end pw.x stopped with the following error. > > WARNING: integrated charge= 294.76903202, expected= 302.00000000 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine electrons (1): > charge is wrong > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%% > > stopping ... > > I googled and found that it may be related to smearing and nbnd, I > have already set smearing to 0.002 Ry (312K) and I have increased nbnd > to 400 but it is still running. > > Can anyone help me to resolve the issue? Please find my input and > output attached. > > Thank you very much, > Rolly > > -- > PhD. Research Fellow, > Dept. of Physics & Materials Science, > City University of Hong Kong > Tel: +852 3442 4000 > Fax: +852 3442 0538 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum