[Wien] Electron density differences

[Peter Blaha]

I strongly recommend to use w2web for inexperienced users!

The in5 file is probably ok.

Did you run  x lstart -sigma  ??
Did you change EMIN in case.in2 and cut-off the semicore states by rerunning 
lapw2 ??
You must have the same states in the atomic and the solid state calculation.

> How to get the Electron density differences from Wien2K.
> For example, GaN with hexagonal structure,
>               *.in5 file:
>                     0 0 0 4
>                     4 8 0 4
>                     0 0 8 4
>                     6 6 6
>                    100 100
>                    DIFF SUB
>                    ANG VAL NODEBUG
>                    ORTHO
> But I get the electron density difference all be plus; I think I should
> subtract the total electron densities of the N and Ga atoms from the bulk,
> but how can I do; It is something wrong with my input?
> 
> Thanks!!
> 
> 
> 
> 
>                                                 Guan Pengfei
>                                                 Tsinghua Universetiry
>                                                 Department od Physics
>                                                 Beijing   China
> 


                                      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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