[Wien] Extraction of atomic sphere potential

[Peter Blaha]

You need to be a bit more specific.

are you talking about the "radial density" (potential), i.e. the 
sperically averaged density as function of distance from the nucleus ?

This can be obtained by reading the clmsum/val/... file (the LM=0 0 
component contains    r^2 * C_00(r), which needs to be multiplied by 
1/sqrt(4 pi) to obtain r^2 rho. (The factor depends on which file you 
read), see the header of the file)

or The density in a sphere in a particular plane on a 2D grid, or in a 
full sphere on a 3D grid ?

For the latter you can use lapw5 / 3ddens. In addition, you can modify 
case.clmsum/val/r2v/coulomb/potential and set the number of Fourier 
coefficients to zero.

Am 16.06.2023 um 16:36 schrieb Artem Tarasov via Wien:
> Dear wien2k users,
>
> I am looking for a way to extract atomic potential or electron density 
> within a specific MT sphere. Have you ever faced a similar task? How 
> could this be done?
>
>
> Best regards,
> Artem Tarasov
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
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