[Wien] Question about input file case.inorb for LDA+U

[pf.guan@imr.tohoku.ac.jp]

Dear Professor;

I want to use LDA+U to calculate 4f; after read the UG, I am not sure about how to set parameter  "mixmod" in case.inorb. The UG said: should be set to "PRATT, 1.0"; should I must change the set in case.inm to "PRATT" too? or I can select PRATT/BROYD ?

Thank you very much!

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Pengfei GUAN
International Frontier Center for Advanced Materials
Institute for Materials Research
Tohoku University
2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan
Tel: +81-22-215-2139
Fax: +81-22-215-2194
Email: pf.guan at imr.tohoku.ac.jp
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