[Wien] Treating 4f states as core
Ali Baghizhadeh
ali.baghizhadeh at ua.pt
Wed Apr 8 11:36:09 CEST 2020
Dear Prof. Blaha
Thank you for your comments. Two Fe ions have opposite spins, and the same for two Yb ions. My calculation gets even worse when I use non-magnetic Sc doping into Yb sites (4 atoms of Sc and 2 atoms of Yb). The MMTxxx is not right for Yb ions and does not matter if I choose opposite spins or same direction. Following is the MMTxxx from case.scfm and the case.inst for Yb ions. I used LDA+U on both Fe 3d (5 ev) and Yb 4f (7 ev or 8 ev). I ma not sure my problem comes back to 4f valance / core states selection or something else?
Thank you very much
Ali
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.96882 Yb up
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.97094 Yb down
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.00206 Sc
:MMI004: MAGNETIC MOMENT IN SPHERE 4 = -0.00049 Sc
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = -0.00044 Sc
:MMI006: MAGNETIC MOMENT IN SPHERE 6 = -0.01014 Sc
:MMI007: MAGNETIC MOMENT IN SPHERE 7 = 4.09590 Fe up
:MMI008: MAGNETIC MOMENT IN SPHERE 8 = -0.06864 O
:MMI009: MAGNETIC MOMENT IN SPHERE 9 = 0.08810 O
:MMI010: MAGNETIC MOMENT IN SPHERE 10 = -0.11186 O
:MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.13467 O
:MMI012: MAGNETIC MOMENT IN SPHERE 12 = -0.26836 O
:MMI013: MAGNETIC MOMENT IN SPHERE 13 = 0.25931 O
:MMI014: MAGNETIC MOMENT IN SPHERE 14 = -0.27705 O
:MMI015: MAGNETIC MOMENT IN SPHERE 15 = -0.27571 O
:MMI016: MAGNETIC MOMENT IN SPHERE 16 = 0.27321 O
:MMI017: MAGNETIC MOMENT IN SPHERE 17 = 0.27358 O
:MMI018: MAGNETIC MOMENT IN SPHERE 18 = -4.10554 Fe dn
case.inst File for Yb ions
Yb
Xe 4
4, 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
Yb
Xe 4
4, 3,3.0 N
4, 3,3.0 N
4,-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 <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: Tuesday, April 7, 2020 8:00 PM
To: wien at zeus.theochem.tuwien.ac.at <wien at 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 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 calculations with init_lapw.
You have to edit case.in1,2,c by hand. For this you have to
"understand" the input.
Am 07.04.2020 um 20:05 schrieb Ali Baghizhadeh:
> 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 mailing
> list, I may force Yb 4f orbitals to be core stateto resolve large
> magnetic moments.
>
> To do so I assume I have to modify */case.in1c/* (or case.in1_st in
> w2web?). The line: _3 0.30 0.0010 CONT 1_ should be modified
> e.g. as _3 __-3.00 __0.0000 __CONT 1_. I got the value (-3) from mailing
> list, but in my case, the threshold between core and valance states in
> Yb is -4.5 ev as we see during initialization in the following. I do not
> know how to come up with proper value to force Yb 4f to become Core
> state? and then shall I do LDA+U only for Fe or for both Fe(3d)and Yb (4f)?
>
> Thank you very much.
>
> Ali Baghi zadeh
>
> /Program input is: "13 -7.0 "/
>
> /Atomic configuration for atom: Yb1 Z= 70.00 /
>
> / ./
>
> .
>
> .
>
> 4D* -14.018197 -13.950573 2.00 2.00 1.0000 T
> 4D -13.341524 -13.274425 3.00 3.00 1.0000 T
>
> 5S -4.359687 -4.309111 1.00 1.00 0.9745 F
>
> 5P* -2.627456 -2.577135 1.00 1.00 0.9328 F
>
> 5P -2.153318 -2.103138 2.00 2.00 0.8939 F
>
> 4F* -0.774283 -0.709142 3.00 3.00 0.9875 F
>
> 4F -0.671996 -0.607142 4.00 3.00 0.9853 F
>
> 5D* -0.162143 -0.120441 1.00 0.00 0.3841 F
>
> 6S -0.346341 -0.313221 1.00 1.00 0.0802 F
>
>
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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