[Wien] UP spin and DN spin occupation

[Paresh Chandra Rout]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20151008/5f866b9d/attachment.html>