[Wien] SDW calculation ?
susanta mohanta
susanta.phy at gmail.com
Wed Jun 16 08:47:00 CEST 2010
Dear Prof. Stefan Cottenier and wien2k users,
My question is regarding the spin structure for a SDW calculation. As far
my knowledge, the unit cell need to be extended in a particular direction,
equivalent or greater than the wave vector, i.e. in case of Cr, the unit
cell
length has to be 50 A, which is the magnitude of the wave vector. But how to
set
up the spin configuration ? Whether the alternate atoms should be + -+ - or
half of the
length is + and another half - ? Another thing is, symmetry may not allow
to the desired
spin states while setting up the case.
I don't think question has been posted earlier, user guide is also silent
about this. Any suggestion
in this regard will be useful. Please provide some references if possible.
with regards
susanta
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