Dear Wien2k users, For the first time I am doing the occupation analysis in Wien2k code . I want to know about the the *upspin and down spin occupations* for a spin polarized calculations. I do understand that :QTL is printing the occupations of different orbital. But I do not know how to get for two separate spin contribution. I have another query regarding *scf convergence problem,* I ran a spin polarized scf calculation for my system successfully but when I added *Hubbard U* value to GGA the *scf did not converge *till 100 iteration .How to get rid of the scf convergence problem ? Any help would be highly appreciated .
Kind regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Reseach Bhopal
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