[Wien] U parameter estimation (Madsen and Novak notes)

[Anurag Chaudhry]

Hello Everyone,

 I interested in  doing calculations with Europium doped Ba and Sr compounds like oxides and halides.

I want to find the effective U for the Eu 4f electrons in these substitutionally doped compounds.  Typically one Eu2+ replaces one Sr2+/Ba2+ in a supercell of 40-50 atoms of the host matrix.

Reading through a tutorial by Madsen and Novak on the Wien webpage I have few questions and would be obliged if anyone could answer them.

1. The example of NiO employs a F-centered supercell to give a 16 atom supercell.  I have access to VASP also so I have a relaxed geometry for the Eu doped host matrix using PBE96 exchange-correlation.  Do I have to use a supercell for my case as well ?

2. When I try to go through the example of NiO from the tutorial I find that after generating the supercell (2x2x2 F centered) and running "x sgroup" I do not get the file as mentioned in the tutorial.  I did change the name of first Ni to Ni1 in the file NiO_super.struct.  The file NiO.super_sgroup ends being similar to the input file NiO.struct except that the Ni 's are not Ni1 's.  Files NiO.struct, NiO_super.struct and NiO.super_sgroup are attached with this mail.  Can anyone please tell me know how to proceed further ?


Thank you very much.

Anurag


      
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