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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