Dear All,
I have been trying to perform calculations for PrBi by keeping the
Pr 4f electrons in core. For this, I have modified the case.inc by
increasing the number of orbitals from 14 to 15 i.e, adding one line 4, 3,
3 to keep the three Pr 4f electrons in the core. I also added a shift
Dear Prof. Blaha,
Thanks for your response.
I have tried the procedure you mentioned in your earlier mail, but I am
getting the same error if I choose the magnetization axis 1 0 0.
With regards,
Dibyendu
On Tue, Jan 28, 2020 at 1:55 AM Peter Blaha
wrote:
> I suggest you move the saved lsda
Maybe you already know our paper (see appendix):
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.155106
From: Wien on behalf of Peter Blaha
Sent: Wednesday, January 29, 2020 6:13 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Ce
Additional point to what Peter said: if you are not optimizing positions,
sometimes MSEC3 is more stable than MSR1.
On Wed, Jan 29, 2020 at 11:13 AM Peter Blaha
wrote:
> A "lanthanide" is NEVER simple.
>
> The 4f states in GGA are all at EF and form a very narrow band. Thus
> tiny changes in
A "lanthanide" is NEVER simple.
The 4f states in GGA are all at EF and form a very narrow band. Thus
tiny changes in the potential move the 4f states relative to the broad
s,d states and huge internal charge transfer can occur.
RKmax=7 for a 4f element is MUCH too small. Use at least 8,
The problem may also be due that the calculation tries to escape from a local
minimum (in the electronic configurations space) but cannot, or switches
between two electronic configurations.
Maybe it can help to do a calculation with -orbc (the case.vorbup/dn files are
kept fixed):
1) copy the
RMTs ?
These are probably large, HDLO may be needed., larger RKMax and VNS.
On Wed, Jan 29, 2020 at 10:26 AM delamora wrote:
> Dear WIEN2k community;
> I tried to make a spin polarized calculation the Ce metal;
> FCC a=b=c=5.16A with a U=5eV
> and also an antiferromagnetic calculation
>
Dear WIEN2k community;
I tried to make a spin polarized calculation the Ce metal;
FCC a=b=c=5.16A with a U=5eV
and also an antiferromagnetic calculation
a=b=c/sqrt(2), c=5.16A
Ce up; 0,0,0
Ce dn; 1/2, 1/2, 1/2
and they did not converge with cc=0.001
for the ferromagnetic calculation I did 140
Dear Gerhard,
nice ... thanks a lot for the references!
Best regards,
Martin
---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564
Am 2020-01-29 13:16, schrieb Fecher, Gerhard:
Dear Martin,
this concerns your
Dear Martin,
this concerns your remark:
"With two magnetic species, say, Mn and Cu, you would wind up with
different size of the moment on Mn and Cu. I know of no case where exact
compensation into an AFM structure occures by accident in such a
situation."
You may have the situation of a
No one can give you an honest answer without knowing the structure you
put these elements in. Zr, S, Se are almost certainely non-magnetic, but
there are quite a few structures with magnetic moments on Cr, Cu, and of
course on Mn.
To make terminology more complicated, remember that AFM means
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