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

[jadhikari@clarku.edu]

Hi,
Thank you very much for the suggestions.
I am trying again things as I did it before also.

I wonder whether of not the MT radius reported in the paper really works.
This is one of the variable that I am working with. And the EFG seems to
be extremely sensitive.

I had used 'lo' for the oxygen p orbital. This did not make a lot of
difference.

Let's see what I get.
Sincerely,
Subin


> 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
>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW:
> http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>