[Wien] Supercell

[Peter Blaha]

Have a look into the latests version of the UG (latest WIEN2k_05.4 version or
download from www.wien2k.at/reg_user/textbooks). There is a new example
in section 10.

>  I have a very basic question relating to supercell that I really need help.
> 
>  I'm studying the influence of impurity to property of materials.
> 
>  Let suppose I have a case1.struct.
>  I generate a supercell.
>  An impurity is doped. I have case1_super.struct.
> 
> Now I have two .struct files in the same directory: case1.struct and
> case1_super.struct.
> 
>  I would like to calculation the electronic structure of doped material. What
> should I do now?
> 
> 1- I will carry on my calculation in case1 with two .struct files:
> case1.struct and case1_super.struct.
> 
> 2- I will copy case1_super.struct to the new directory, suppose it is case2,
> rename case1_super.struct to case2.struct and carry on calculation (for doped
> materials) with case2.struct. The other way to do is:  copy case1_super.struct
> to case1.struct.
> 
> - I do notice that by carrying calculation on case1 (with two .struct file) it
> seems what I am calculating is for undoped material and not for doped
> material. Am I correct?
> 
> - By copy case1_super.struct to the new directory, case2, and rename it to
> case2.struct (structure  file for doped material) I can obtain new space group
> and struct file generated by Wien2k. I believe that this is the correct way to
> do with doped materials. But I want to have a confirmation for this.
> 
> Please give me your advice on this. Many thanks.
> 
> Regards,
> Khuong
> 
> 
> 


                                      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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