VZERO is certainly only a small contribution, but you also have the
Hartree and the XC potential.
2 more comments: In the scalar relativistic approximation, the
s-wavefunction diverges at the nucleus (contributing to some
Hartree-potential) and in particular r0 (the first radial mesh-point)
Dear Prof Peter Blaha,
If possible, I would like to discuss another question regarding
MT-potentials. I am currently trying to work with them using .vsp and
.vtotal files. From general considerations it seems obvious that the
dependence V(r)*r in the hartree/bohr axes should take the Z value
Thank you so much for your help.
Best regards,
Artem Tarasov
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
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.
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
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
Please clarify. Do you mean the average (:VCOUL in case.scf0 for
potential), charge (use aim) or what?
--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to
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
___
Wien mailing list
8 matches
Mail list logo
