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.
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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: [email protected]
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