[Pw_forum] Problem in SCF convergence

Thomas Brumme thomas.brumme at uni-leipzig.de
Wed Feb 21 17:05:53 CET 2018

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 
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


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.
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> Pw_forum at pwscf.org
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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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