Dear Wien2k users
I went through the instructions to calculate constrained Hubbard potential
for NiO. (I tried the instructions as provided in Calculating the effective
U in APW methods - NiO by Georg K. H. Madsen and Pavel Nov´ak (Dated: June
I tried applying the same for NiO. However I am not sure if I can try a
similar calculation for some Heusler alloys. I am trying to investigate
some Heusler Alloys for their applications in thermoelectric and in
The Heusler alloy that I am trying these calculations for, is Ru2TiSi wherein,
I want to calculate Hubbard potential for Ru and Ti.
In case of NiO, we introduced an impurity only for Ni and created 4 .inc
files. We also had to modify the .inst files for Ni.
In the current case of Ru2TiSi which exits in a space group 225, should I
be introducing impurity for 2 Ru atoms and also for Ti. at the same time
or should it be any different?
Please help me understand the appropriate sequence when it comes to
analysing and calculating "U" for multiple atoms in an alloy.
Thanks and regards
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