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]http://pwscf.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
