[gpaw-users] problem of electronic convergence

[Zeljko Sljivancanin]

Dear  Vladislav,

since you have odd number of electrons I think the calculations should 
be spin polarised.
This could improve electronic convergence.

Best regards,
Zeljko


    2013/1/17 Vladislav Ivanistsev <olunet at gmail.com
    <mailto:olunet at gmail.com>>:
     > Dear Ask,
     > a while ago you have "magically" resolved a problem of electronic
     > convergence in BN or Graphene slab. I'm also having a problem with
     > convergence for several systems. One is attached. Could you
    please take a
     > look and provide some explanation on how to converge similar
    calculations.
     > I'm using GPAW 0.9
     >
     > Many thanks,
     > Vladislav



>
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-- 
Z(eljko S(ljivanc(anin
Vinc(a Institute of Nuclear Sciences (020)
P.O.Box 522
11001 Belgrade, Serbia

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