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 <[email protected]> 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 > [email protected] > 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 [email protected] http://pwscf.org/mailman/listinfo/pw_forum
