Thank you sir for your valuable reply... I will try to run the simulation following your suggestions.
With regards, Bibhas On Thu, Feb 22, 2018 at 6:22 PM, Dr. Thomas Brumme < [email protected]> wrote: > Dear Bibhas, > > reducing the mixing_beta helps with the convergence - I reduced it to 0.3 > and the optimization is running for at least 5 steps... However, at a > certain point this could happen again (convergence problems) due to charge > "jumping" back and forth between atoms - try reducing mixing_beta even more > or increase the smearing or try with more k-points... > > Regards > > Thomas > > Zitat von Bibhas Manna <[email protected]>: > > Dear Thomas, >> >> Sorry for my mistake...... >> >> I am attaching my input file here. Please point out what wrong values I >> have taken. >> >> Thanking you. >> >> With regards, >> Bibhas >> >> On Wed, Feb 21, 2018 at 9:35 PM, Thomas Brumme < >> [email protected] >> >>> wrote: >>> >> >> Dear Bibhas Manna, >>> >>> without any inputfile we can only guess what might be wrong. The cutoffs >>> seem to be a good - at least for the start; you should always check that >>> those >>> are enough for your specific calculation. >>> >>> My guess would be: you should consider using smearing for the >>> occupations, >>> but without input... Why are you using the old 5.1 version? >>> >>> Kind regards >>> >>> Thomas >>> >>> >>> >>> On 21.02.2018 15:52, Bibhas Manna wrote: >>> >>> Dear QE users, >>> >>> I am using PWSCF v.5.1 for vc-relaxing a graphene sheet with platinum >>> atom >>> adsorbed on it. The very first SCF cycle successfully converges after 18 >>> iterations but the problem arises with the immediate next SCF cycle which >>> is not converging even after 100 iterations. >>> >>> I am using *ecutwfc of 45 Ry* and* ecutrho of 400 Ry* for pseudo >>> potentials types : >>> H.pbe-van_ak.UPF >>> C.pbe-van_ak.UPF >>> Pt.pbe-n-kjpaw_psl.0.1.UPF >>> >>> >>> Could anyone please suggest me what may be the wrong with my code.. >>> >>> >>> Any help in this regard is highly appreciable. >>> >>> Thanks and regards. >>> Bibhas Manna >>> Research Scholar >>> IIT Kharagpur, India. >>> >>> >>> _______________________________________________ >>> Pw_forum mailing [email protected]://p >>> wscf.org/mailman/listinfo/pw_forum >>> >>> >>> -- >>> Dr. rer. nat. Thomas Brumme >>> Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry >>> Leipzig University >>> Phillipp-Rosenthal-Strasse 31 >>> 04103 Leipzig >>> >>> Tel: +49 (0)341 97 36456 >>> >>> email: [email protected] >>> >>> >>> > > >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
