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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