[Wien] Treating 4f states as core
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Apr 8 13:21:40 CEST 2020
Your Yb are ferromagnetic, not AFM, therefore MMTOT=2
Most likely you started the GGA+U with some wrong configuration and the
corresponding dmat drives it FM.
Make a new directory, copy struct and inst file (make sure, all atoms
are non-magnetic except Yb and Fe, both with the proper AFM order.
runsp (no -orb)
check magnetic structure, if correct
runsp -orb
Am 08.04.2020 um 11:36 schrieb Ali Baghizhadeh:
> 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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--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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