Dear Mamta,
did you successfully calculate the NiO example explained in the user
guide?
If you want to apply the orbital potential U to more than two atoms,
just follow the descriptions given in the reference section for the
program ORB (section 7.2 in my version Wien2k_12). There you will find
the line by line format of case.inorb (subsection 7.2.3), where you see
that especially lines 1, 3ff and 5ff are the answer to this problem.
Don't forget to adapt case.indm!
Good luck
Martin Pieper
Am 08.07.2013 08:53, schrieb Rocquefelte:
Could you clarify your question?
One possibility could be to give an explicit example.
Without details you will certainly have no "helpfull" replies from the
wien-list.
Best Regards
Xavier
Le 7/6/2013 7:22 AM, Mamta Chauhan a écrit :
Dear Dr. Pieper,
Thanks for your kind reply. I am a beginner for this type of work. so I
need some details to know about how to apply this correction to more
than two atoms.
Thanks and Regards
Mamta
On Fri, Jul 5, 2013 at 2:13 PM, pieper <pie...@ifp.tuwien.ac.at> wrote:
Dear Mamta,
without being an expert myself I would STRONGLY suggest to read the
userguide AND work through the examples given there! Also consider the
additional separate guides from Pavel Novak on the topic and/or
publications refrenced there. From there you will be able to ask more
specific questions.
Regards,
Martin Pieper
Am 04.07.2013 14:52, schrieb Mamta Chauhan:
Dear Wien2k users,
I want to apply hubbard U correction in my calculations. Please help
me and suggest me to apply hubbard u correction.
Thanks and regards,
mamta
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