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. Blaha, dear All,
Thank you for the comment on slab strategy, this helps a lot.
I have more specific question: for a large WTe2 slab (60 atoms), which
is a material of low-symmetry that has a polarity also in the
out-of-plane direction, I am getting ghostbands in lapw2 after few
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
No,this is not a good strategy.
From a converged non-spin-polarized calculation you cannot come
(easily) to a spin-polarized solution.
So 1) is only good if you want to quote how much more stable a SP
solution is compared to a non-SP.
2 + 3 is a good practice. You gain insight how large
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
Dear All,
I just would like to confirm the step-by-step convergence strategy for
the large slab with SP and SOC (it refers in general to spin-momentum
locked non-magnetic TMDC, but can be any other material).
Is the following correct:
1. Converge without SP and without SOC, and save_lapw
Dear All,
Thank you for the answers.
Just to clarify, this questions was regarding a large case.klist_band
file. For the scf run, I always use much smaller case.klist, especially
for a large slab that has no out-of-plane dispersion.
Best,
Lukasz
On 2023-06-11 21:47, Peter Blaha wrote:
9 matches
Mail list logo
