[Pw_forum] Smearing and tot_magnetization

ar_ma86 at libero.it ar_ma86 at libero.it
Tue Jun 21 19:41:07 CEST 2011


Hi guys,

   I'm new with pw and I've got a question. It seems to me that for a spin 
polarized calculation the program has errors if I try to impose occupation 
equation to smearing and tot_magnetization fixed for a certain value. I guess 
that fixing total magnetization the program fixes the occupation numbers of the 
bands and so it cannot make a smearing. But is it correct? are the tow options 
compatible or not?

Thanks to anyone who's gonna answer.

Hope to enjoy pw :)

                                                             Bye



More information about the users mailing list