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 w
Dear Saurabh,
I'd like to suggest you another thing. As we did is this study :
http://www.sciencedirect.com/science/article/pii/S0927025614005059 , you
can first do an HSE calculation and try to match U values which can
reproduce HSE DOS.
Hope this helps
On Thu, Jan 22, 2015 at 8:23 AM, saurabh
Dear Tran Sir,
I have read the method. I am finding it much difficult to comprehend
specially how and why to modify the input files after creating the
supercell. Plz explain if possible.
Thanking you,
Yours sincerely
Saurabh Samant
Ph.D. candidate
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W
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf
On Wed, 21 Jan 2015, saurabh samant wrote:
Dear WIEN2k users,
Is there a way to calculate Ueff of LDA+U from ab-initio calculations.
Plz explain.
With regards
Saurabh Samant
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Wien mailing
Dear WIEN2k users,
Is there a way to calculate Ueff of LDA+U from ab-initio calculations.
Plz explain.
With regards
Saurabh Samant
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