[gpaw-users] problem of electronic convergence in BN or Graphene slab

[Chengjun Jin]

Hi everyone,

I have a structure composed of  a few layers of Graphene and a fews layer of BN and also bulk Cu. structure are attached.

I try to relax the structure, however the electronic step doesn't seem to converge after 100 electronic steps.  the total energy is jumping quite a lot. output are attached.

a couple of things I have tried.
fd vs lcao
lda vs gga
occupation temperature
mixing 
different Poisson solvers
nbands

None of these seems to improve the convergence.

After a quick search on the mailing list, this kind of layer structure seems to be problematic to get converge.  However, I did a structure relaxation with ATK(LDA, lcao) and it get converged. 

So I am wondering if there is any sensitive parameter in GPAW to tune this convergence.  

Regards,
Chengjun


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