[Wien] the isomer shifts problem

[Peter Blaha]

> > > You have a really 'free' Fe monolayer, not surrounded by anthing.
> > > Is that what you want? In that case, you can separate the layers 
> > > even further by putting a single Fe at Z=0.
> > 
> > Yes.That's what we want.We want to calculate that system which is
> > composed of many
> > Fe monolayers.If we put a single Fe at Z=0,what will the struct file
> > be?we don't know how to put it.
> 
> Take a=b='lattice constant of bcc Fe' and c='large', with one Fe at 
> (0,0,0). This will give you an infinite series of free (001) 
> monolayers of bcc-Fe, separated from each other by 'c' a.u.


At least experimentally, you certainly do NOT have many free standing Fe-
monolayers. Most likely, you have some multilayer system, where the Fe-layers
are separated by some other substrate. 
Most likely you should simulate such a system, where the substrate can
be simulated by a few layers (eg. 10) only.

PS:   RTO is briefly described in the UG. Type:

help_lapw
^f (search): RTO

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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