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] > >
GO_Pt3.in
Description: Binary data
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