[Pw_forum] Problem in SCF convergence

[Bibhas Manna]

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 <thomas.brumme at uni-leipzig.de
> 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 listPw_forum at pwscf.orghttp://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: thomas.brumme at uni-leipzig.de
>
>
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