On Sep 16, 2009, at 8:14 , sreekar guddeti wrote: > > Suppose i have a single Mn atom in a GaAs supercell. > The hole(spin dw) associated with Mn sits in one of the > Mn d states (...). I want to delocalize the hole by setting > the d spindown occupations to ~zero. is there a way to > specify this
no --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
