[Wien] Reproducing the data of PRB, 46, 1321

[Peter Blaha]

I don't know what "near" means, but anyway.

It is essential that you use the same structural parameters as in the 
paper (u=.305), a and c probably from Ref.8
Furthermore I'd assume this was a LDA calculation (not GGA).

Nowadays one can easily use more k-points or a better RKMAX, but in any 
case you should come "close" to the published values.


jadhikari at clarku.edu schrieb:
> Hi,
> I am trying to exactly reproduce the data according to the article PRB,
> 46, 1321. The EFG parameters for Ti and O never come out to be near the
> reported values. Despite trying with different inputs, the output is
> always way off.
> May be I am missing some basic factor or that I do not know all the minute
> details- as I am a novice (1 month old) in this field.
> 
> I would be very grateful for any suggestions.
> Thanking you.
> 
> Sincerely,
> Subin Adhikari
> Clark University
> Worcester, MA 01610
> USA
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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