Hi Rolly! I calculated the same object with SIESTA, https://www.researchgate.net/publication/285619763_Doping_graphene_with_a_monovacancy_bonding_and_magnetism and other 49 elements of periodic table interesting to compare (note spins are not correct).
2016-07-19 19:00 GMT+04:00 Rolly Ng <[email protected]>: > 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 <[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 > > > > > > -- > 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 > -- Best wishes, Maxim Arsent'ev, Ph.D. (Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS
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