Dear Prof. Paolo, I can confirm that pw.x with CPU works okay for nspin=2, so I would like to report the bug for the pw-gpu.x (GPU version).
Thanks for your attention. Regards, Rolly On 07/18/2016 02:16 PM, Paolo Giannozzi wrote: > 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 > > -- 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