[Wien] Treating 4f states as core

[Peter Blaha]

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