[Wien] Calculating Ueff from ab-initio calculations

saurabh samant saurabhsamant9 at gmail.com
Tue Feb 17 11:54:57 CET 2015


Dear Gavin Sir and WIEN2k users,

I have read the procedures by Gavin Avo and also
WIEN2k/reg_users/textbooks for the NiO example for calculating the
Ueff potential. The input files case.in1, case.in2, case.incup,
case.incdn is being modified by hand for this particular example as I
understand. I want to ask that is there any general logic or procedure
to generate these modified input files so that I can apply them to
other compounds.

Thanking You,

Saurabh Samant
Ph.D. candidate


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