[Wien] Need advice for modeling the band gap in a charge transfer insulator

[shamik chakrabarti]

Dear Prof. Peter Blaha Sir,

    Thank you very much for your response. We are going to use it then for
our next run.

best regards,

On Wed, Oct 26, 2011 at 12:18 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

>      The material is ferrimagnetic and we have include that magnetic
>> ordering by properly editing case.inst file. Yes we have not tried mbj
>> potential and that may be an
>> alternative. Our calculation is going on a system having 56
>> atoms/supercell and it generally take around 80 iterations to converge for
>> GGA+U (ferrimagnetic) calculation. In
>> this regard do you think that mbj potential can be a better alternative
>> for our ferrimagnetic insulating system?
>>
>
> Yes.
> --
>
> ------------------------------**-----------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> ------------------------------**-----------
>
> ______________________________**_________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>



-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111026/5e183027/attachment.htm>