Hi Pablo,
Can you clarify your first sentence?
I thought that when we do LDA+U in the quenched magnetism mode (runsp_c_lapw),
the U (and J) would affect the band structure
---
You are right, the U can affect the band structure, I tried in YbB6
---
Thanks,
Hi Pablo,
Can you clarify your first sentence?
I thought that when we do LDA+U in the quenched magnetism mode (runsp_c_lapw),
the U (and J) would affect the band structure.
Thanks,
Jianxin
From: Wien on behalf of delamora
Reply-To: A Mailing list for WIEN2k users
Date: Sunday, March 24,
Anup,
If you have done a non-magnetic calculation then there is no point to include U
and J (*inorb)
Now, a question; why do you say that Yb exists in a mixed valent state?
I calculated this compound and I got a large Yb:4f state at Ef, and a tiny
Yb:5d, the B contribution is also very small
In addition to what Laurence wrote: I found this review helpful
https://doi.org/10.1038/s41563-018-0165-7
Stefaan
From: Wien On Behalf Of Laurence Marks
Sent: Sunday, March 24, 2019 2:32 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] How to find the valency of an element from
No, the valency of Yb is not 2.28 and B is not 1.37
Chemical "Valence" stems back to the original work of Pauling, and in a
modern interpretation is very close to the Bond Valence Sum which are given
by "x nn". It depends upon local co-ordination.
Experimental "valence" measurements such as
Dear All,
I have done non-magnetic calculations for YbB6 where Yb exist in mixed
valent state. The scf has been converged using U and J along with SOC. I
wanted to get the information about the valency of the respective atoms
after convergence and when I checked the case.scf file I found the
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