The ABINIT Users Mailing List ( CLOSED )

[Hua Bao <hbao@purdue.edu>]

Dear Abinit-user,

I am trying to calculate the band structure for a doped system, in which 
the occupation number of the highest band is 1. Based on my 
understanding, local spin density should be used instead of LDA. Do I 
need to specify it with any keywords or it will be determined 
automatically? How about I use other functionals or GGA?

Thanks,
Hua