You wrote in an earlier email, that you put 3 4f electrons in the core
and correspondingly reduced the number of valence electrons by 3.
This would correspond to a Pr2+ state, which is not ver common. Although
I've not studied that much these compounds, I'd put only 2 4f electrons
into the
If the DOS, both occupied and unoccupied match, the Fermi energy must.
Probably a difference in definition and/or smearing. Or you are losing
electrons somehow.
On Thu, Jan 30, 2020 at 12:55 PM Anup Shakya wrote:
> Dear Prof. Blaha,
>
> I have plotted both the band structure and the DOS in
Dear Prof. Blaha,
I have plotted both the band structure and the DOS in Rydberg and they
match very nicely with each other. Regarding the comparison with the
reported DOS and band structure one needs to give some shift to the Fermi
level so that it matches the reported results. Is it because of
Not directly related to the mismatch, I don't expect either using +U or
putting the 4f into the core to be correct. For LnScO3 (PRM 2 (2018)
025001) -eece was significantly better, combined with +U to estimate the
effect of a valence hole on the width (Slater-Janek, similar to LDA 1/2).
Different
Of course there is a DOS in the papers you quoted. And they show where
EF is.
Plot both, the band structure and the DOS in Ry and put them next to
each other.
There must be some mistake, but I don't know where
On 1/30/20 12:36 PM, Anup Shakya wrote:
Dear Prof. Blaha,
The DOS for
You can check the "update" page for a history and the main changes. I'm
quite sure that the 2016 dmat in lapw2 was not correct in all cases
(symmetries).
On 1/30/20 1:54 PM, 姜若诗 wrote:
I used version: WIEN2k_16.1, We don’t update the most recent version.
Maybe it’s something cause it wrong.
I used version: WIEN2k_16.1, We don’t update the most recent version. Maybe
it’s something cause it wrong.
I will use WIEN2k_19.1 to do the same thing, If I still have problem, I will
let you know.
Thank you very much!
Regards,
Jasmine.
From: Peter Blaha
Sent: Thursday, January 30, 2020 8:28
Are you using the most recent WIEN2k_19.1 version ?? (Previous versions
could have had some bug).
If yes, Please send me the struct file (to my private email) and I'll
try to verify (and fix) the problem.
Regards
Peter Blaha
On 1/30/20 1:16 PM, 姜若诗 wrote:
Yes, everything is right, but the
Yes, everything is right, but the answer is wrong.
However, I try to use x lapwdm to create the new density matrix, the answer is
different with the former density matrix which calculate by x lapw2. And the
new trace of density matrix is agree with the partial charges sphere d orbital.
( equal
Dear Prof. Blaha,
The DOS for this material has not been reported so I could not compare it.
In both cases without SOC and with SOC the DOS and band structures
calculated in Wien2K by me match with each other. I have taken the correct
Fermi energy from case.scf file and for SOC I have performed
In principle they should agree. Is this block of the density matrix really
corresponding to atom 1 and the corresponding spin?
From: Wien on behalf of ???
Sent: Thursday, January 30, 2020 11:23 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] something
Dear all,
I have a question, below is the data of case.scf.
Why the trace of the density matrix is not consistent with the :QTL001, partial
charges sphere of the d orbital(L = 2)? Did something wrong?
Looking forward to your reply. Thank you.
Regards,
Jasmine
Does the DOS match (without shift ?)
Did you put the correct EF into case.insp (from the calculations
with/without SO) ?
Did you runx spaghetti -so ??
On 1/30/20 8:28 AM, Anup Shakya wrote:
Dear All,
I have been trying to perform calculations for PrBi by keeping
the Pr 4f
Are you using the most recent WIEN2k version ?
There were a couple of bugs fixed in symmetso and init_so.
Anyway, with this magnetization direction your symmetry has been reduced
and maybe even the number of non-equivalent atoms has been increased.
I suggest that AFTER init_so
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