[Wien] structure optimization using LAD+U

Dear all, I am working on the magnetic properties of rare earth?iron compounds. I have a question in structure optimization. How to set the U and J parameters when using LDA+U method, since U and J can?t be calculated by ab initio way? So I just set U=J=0. If it is reasonable, then is it

[Wien] structure optimization using LAD+U

I am working on the magnetic properties of rare earth?iron compounds. I have a question in structure optimization. How to set the U and J parameters when using LDA+U method, since U and J can?t be calculated by ab initio way? So I just set U=J=0. If it is reasonable, then is it

[Wien] structure optimization using LAD+U

Dear H. Pang, there is a paper about U determination by Madsen and Novak on the wien2k page: http://www.wien2k.at/reg_user/textbooks/ They suggest that you put J=0 and choose some positive value of U. Also there was a discussion on the list about U determination some months ago, search the list.

[Wien] band-gap of In2O3

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[Wien] Ghostbands for L=3

of the NM-supergroup missing in the AFM-subgroup (transfers spin-up into spin-dn atom) -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080905/cc9eadb4/attachment.html

[Wien] band-gap of In2O3

://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080905/8e62c658/attachment.html

[Wien] Ghostbands for L=3

ATOM -4: X=0.5000 Y=0.5000 Z=0.31138000 MULT= 2 ISPLIT= 8 -4: X=0. Y=0.5000 Z=0.31138000 Fe1NPT= 781 R0=.1 RMT= 2.1 Z: 26. LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000

[Wien] band-gap of In2O3

Dear Dr. Hi,We have calculated electrical and optical properties of In2O3 with Wien2k. Our results shows that?Band gap of In2O3 is located in top of fermi level. Best wishes, Rahnama? Hossein Asghar Rahnamaye Aliabad(PH.D Student) Electroceramic and Material Laboratory Department of