[Wien] the isomer shifts problem

[liuzw03 at st.lzu.edu.cn]

>
>> > > 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


I am very appreciated for your help.
Thank you in advance!
Best wishes to you.

Zaiwen 
> --------------------------------------------------------------------------
> 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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