[Wien] V output

[Peter Blaha]

No this is not available in a simple form.

By using the routines of lapw0 one could reexpand the potential given as
Fourier series also for larger R. However, in a full potential code soon
the non-spherical comnponents would dominate anyway.

PS: You can use lapw5 and plot the potential in some directions. You will also see
then how different the potential is in different directions in space.

John Rundgren schrieb:
> Dear Professor Blaha,
> 
> The output of case.vcoul is given on a logarithmic radial grid from R0
> to RMT. Question:
> 
> Does WIEN2k use internally an auxiliary atomic sphere of some radius
> RAUX>RMT? If so, is it possible to obtain case.vcoul out to RAUX?
> 
> This question has a positive answer for the Augmented Spherical Wave
> program of V. Eyert. I should like to compare both versions of vcoul. 
> Best regards,
> John
> 

-- 

                                       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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