I see. I tried it and it converges now. Thanks! best, Lei
> > Paolo Giannozzi Wed, 27 Dec 2017 09:18:39 -0800 You should add a > smearing, even if you think that your system is not > metallic (if you think it is, you MUST add a smearing). Something like > occupations='smearing', smearing='gaussian', degauss=0.01 to 0.05 or so. > You might also try a spin-polarized calculation. > > Paolo > > On Wed, Dec 27, 2017 at 3:51 AM, lt15 <[email protected]> wrote: > >> >> Hi >> >> I was doing a 'scf' calculation for a defected h-BN structure as shown in >> the attached figures. I would like to obtain the charge density of the >> layer especially around the defect. But I found the calculation couldn't >> converge as the 'estimated scf accuracy' in the output file keeps >> fluctuating. In the input file, I tested different mixing_mode like 'plain' >> and 'local-TF'. or the mixing_beta value like 0.01. 0.1, 0.3, 0.7. But >> still, it didn't converge even after 8 hours running. In structure in-a, >> the defected boron atom was far away from its original lattice position, as >> shown in in-a.png. In structure in-b, the defected boron atom plus a >> nitrogen atom around the edge of layer were deleted, as shown in in-b.png. >> In structure in-b, the layer still maintained neutral electricity and kept >> the void defect in the center. However, neither structure can converge. >> Could you give some suggestions about the convergence issue for this >> defected structure? Thank you. >> >> best, >> Lei >> >> _______________________________________________ >> 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
