[Pw_forum] Re: from Srijan

[Srijan Kumar Saha]

  Respected Sir,

  Thank you very much for your kind reply.
  I'm little confused.
  Why are you saying my material is metallic?????
  I have heard that LaMnO3 is AFM insulator.
  If you don't know about your compound much then
  how will you make a better input file????
  Is it only by trial and error method???? Or some
  specific rules are there???????????

  You are right.  It was a problem of pseudo potentials.
  I have changed those and getting  better convergence.
  But I took last pseudo pot from pwscf website.
  Why there is only one PP for Mn?????
  Is there any other source where from I can get ready made
  PP.


On 10/26/06, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>
>
> On Oct 26, 2006, at 7:37 , Srijan K
>
> >    I'm unable to find out what should I change to get a good
> > convergence.
>
> it is explained in the manual. Your material turns out to be metallic or
> almost metallic so its convergence is typically less straightforward
> than
> for insulators. You have to experiment a bit with k-points, broadening,
> with parameter "mixing_beta" (reduce it), even with cutoff (you might
> need higher cutoffs, especially for charge density). Check if you get
> sensible results for the expected electronic structure: if not, there
> might be something wrong with pseudopotentials
>
> P.
>
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