[Wien] doping

[Peter Blaha]

a) You don't need to modify case.inst. Do a "normal initialization" 
without VCA, and before the scf cycle change  "Z" in struct and 
eventually NE in in2 file.

b) FeCo is a particular BAD example for VCA (see the "Magnetism" lecture 
by K.Schwarz on our workshop programs). VCA works only if you modify an 
element which just donates all its valence electrons to the rest of the 
system  (maybe Sr/La in some La-TM-oxide), ...

Do supercells as alternative.



On 10/08/2014 10:22 AM, Mh Mi wrote:
> Dear all
>
> I'm working in magnetic alloy.
> I want to doping Co1-xFex with VCA approximation,I changed struct,in2,inst.
> How do I change in inst file's Co for x=0.5?
>
> inst file for Co
> Ar 3
> 3, 2,2.0  N
> 3, 2,2.0  N
> 3,-3,3.0  N
> 3,-3,0.0  N
> 4,-1,1.0  N
> 4,-1,1.0  N
>
> inst file for Fe
> Ar 3
> 3, 2,2.0  N
> 3, 2,2.0  N
> 3,-3,2.5  N
> 3,-3,0.0  N
> 4,-1,1.0  N
> 4,-1,0.5  N
>
> Best wishes
> Leyla
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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