] Treating 4f states as core
You mention non-collinear spins, some links that might be of interest related
to that:
http://susi.theochem.tuwien.ac.at/reg_user/ncm/
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07386.html
http://www.wien2k.at/events/ws2008/talks/Laskowski-SO
You mention non-collinear spins, some links that might be of interest
related to that:
http://susi.theochem.tuwien.ac.at/reg_user/ncm/
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07386.html
http://www.wien2k.at/events/ws2008/talks/Laskowski-SO-NCM.pdf
weak FM component.
and I wish to know if this is ground state of the system or not?
best regards
Ali
From: Wien on behalf of Laurence
Marks
Sent: Thursday, April 9, 2020 3:47 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Treating 4f states as core
ards.
> Ali
>
> --
> *From:* Wien on behalf of
> Laurence Marks
> *Sent:* Thursday, April 9, 2020 1:58 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Treating 4f states as core
>
> Let me turn this thread around a bit, as it se
, April 9, 2020 1:58 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Treating 4f states as core
Let me turn this thread around a bit, as it seems to be endless. There are
several possible reasons you are not getting an AFM solution, the two main ones
being:
a) You are doing
Let me turn this thread around a bit, as it seems to be endless. There are
several possible reasons you are not getting an AFM solution, the two main
ones being:
a) You are doing the calculation wrong.
b) It is not AFM.
What is the evidence that it should be AFM? Your opinion, or
uncontroversial
, 3,3.0 N
4, 3,3.0 N
4,-4,4.0 N
4,-4,3.0 N
5, 2,1.0 N
5, 2,0.0 N
6,-1,1.0 N
6,-1,1.0 N
From: Wien on behalf of Peter Blaha
Sent: Tuesday, April 7, 2020 11:21 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Treating 4f states as core
Your Yb
on behalf of
Peter Blaha
*Sent:* Tuesday, April 7, 2020 8:00 PM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] Treating 4f states as core
First of all you have to check your :MMIxxx values.
Are the Yb magnetic ??? Do they have opposite spin ??
Do the Fe atoms have opposite spin ??
I
,-4,3.0 N
4,-4,4.0 N
5, 2,0.0 N
5, 2,1.0 N
6,-1,1.0 N
6,-1,1.0 N
From: Wien on behalf of Peter Blaha
Sent: Tuesday, April 7, 2020 8:00 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Treating 4f states as core
First of all you have to check your
First of all you have to check your :MMIxxx values.
Are the Yb magnetic ??? Do they have opposite spin ??
Do the Fe atoms have opposite spin ??
I guess it is more likely that your definition of an AFM structure or
the starting case.inst file is not correct.
PS: You can NOT create open-core
Dear Users of Wien2K
I am doing spin polarized calculation of h-YbFeO3 with Fe ions as
antiferromagnetic. I used LDA+U on both Fe and Yb to open the band gap, even
with U =7 ev, the band gap is very narrow and MMT becomes as large as 2 (no
matter if two Yb ions are AFM or FM). As I read in
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