[Wien] Extraction of atomic sphere potential

[Peter Blaha]

The radial mesh is given as (see UG, struct file)  r_i = r0 *exp((i-1)*dx).

r0 , NPT and RMT are gven in the struct file and from 
r_NPT=RMT=r0*exp((NPT-1)*dx) you can calculate dx.


Am 16.06.2023 um 23:34 schrieb Artem Tarasov via Wien:
> Dear Prof Peter Blaha,
>
> thank you for your feedback. I'm sorry for such a vague question.
>
> Nevertheless, you have given me the answer I need.
>
> I was looking for the sperically averaged density as function of 
> distance from the nucleus and now I see that the .clmsum file is 
> exactly it.
>
> If possible, please answer one more question, where can I find a 
> radial mesh values for r^2 * C_00(r) specified in this file?
>
>
> Best regards,
> Artem Tarasov
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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