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

[Singh, David J.]

I found that in that case it is important to use
local orbitals plus the lapw basis for O (not
APW+lo).


-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of Peter Blaha
Sent: Fri 10/6/2006 11:37 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Reproducing the data of PRB, 46, 1321
 
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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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                                       P.Blaha
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