[Wien] Plotting surface potential

[Peter Blaha]

> I use the same routines (lapw0 and lapw5) as Dr. Stolbov to calculate
> the coulomb potential of semiconductors on . I am using WIEN2k_03
> (Release 18/01/2003) and I can hardly imagine  that such a feature is
> present in my version. However I want to check this. So Dr. Stolbov,
> could you please send me your struct file, the picture of the groove and
> maybe the corresponding in5 file. If I have understand it right, what
> you wrote, I should see an effect when I average the coulomb potential
> in slices perpendicular to the slab direction. But this is not the case
> for me (see attachment, the y-axis shows the distance in Angstroem). So
> that would mean that there is no problem in the scf in my version.
> Please correct me when I am wrong
>
> Prof. Blaha, what do you mean with the "printing of vcoul does not work
> any more"? Is there only a change of the format or are there wrong
> numbers in vcoul?
>
> Dr. Stolbov, did you change TOT to COUL in the in0 file ? Because I only
> get the coulomb potential in vcoul if I have changed this before in in0.

Previously, one could specify R2V in case.in0 and than   case.vcoul would
have contained C-coull  and afterwards V-total. Now V-total overwrites V-coul
(except when you change switch TOT to COUL  as you did!)

The coulomb potential is ok, the problem might be in the XC potential (only for
surfaces (atoms,molecules)), when rho gets extremely small far away from the
atoms, but the quantity   |grad rho| / rho could be extremely large.


                                      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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