[Wien] In put for Double perovskite

[Peter Blaha]

Are you sure that Fe has a valency of 2+ ?

How did you come to this conclusion ?

One can use LDA+U and specify a desired case.dmatup/dn file, x orb -up/dn
and than runsp -orbc
Check if this changed the occupations to the desired state. Then "release" the
constrain and continue with    runsp -orb  to see if this state is (meta-) stable.

Am 12.03.2013 06:27, schrieb tripurari sinha:
> Dear all,
>
> I am calculating the ground state property of double perovskite oxide Ba2FeMoO6 where Fe has valency 2+ and Mo has 6+ (a standard one). But if I want to do the calculation
> for the same system having valency of Fe as 3+ and Mo as 5+, what change I will  have to make in the input data or elsewhere to run the code in this fashion, please suggest
>
> Thanks and Regards,
> T.P.Sinha
>
>
> From: Professor T. P. Sinha
> Department of Physics
> Bose Institute
> 93/1, Acharya Prafulla Chandra Road
> Kolkata - 700009, India
> Cell No. +91 9830159422
>
>
>
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-- 
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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
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