[Wien] 4f multiplet
Lee, Yongbin [A LAB]
yblee at iastate.edu
Mon Jul 22 16:01:59 CEST 2024
Dear Lukasz
It appears that you didn't add spin-orbit coupling for the calculation in your QTL. If that is correct (though it is a little strange for me to calculate Eu without SO), f(3,3) and f(3,-3) should be degenerate. Check f(3,-3) instead of f(3,3) to see if it is working. Also, you can identify which bands have dominant contributions for f(3,3)/f(3,-3) from your QTL file, at least for the Gamma point (assuming your first k-point is Gamma). It looks like your BAND 9 has dominant contributions from f(3,2) and f(3,-2). Check if the band with f(3,3)/f(3,-3) is within your energy range.
Best,
Yongbin
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of pluto via Wien <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, July 22, 2024 8:35 AM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Cc: pluto <pluto at physics.ucdavis.edu>
Subject: Re: [Wien] 4f multiplet
Dear Prof. Blaha, Prof. Marks,
Thank you for your remarks.
Regarding the fat-band plotting, I reproduced the Ylm(3,3) qtl problem
with EuO. Below I paste inq and qtlup files. The zipped outputqup file
is attached.
It seems all Ylm components are printed into case.qtlup file. Of course
I can probably plot them using external code, but w2web is so convenient
for quick checks.
In the case.inq I purposely calculated f and s states, in this order, to
make sure that an extra column behind f-levels is printed out.
In case.insp, only using jtype = 9 makes a problem, nothing is plotted.
Using jtype = 10 does not make a problem, s-character is plotted.
Best,
Lukasz
EuO-bulk-U-0.6Ry% more EuO-bulk-U-0.6Ry.insp
### Figure configuration
5.0 3.0 # paper offset of plot
10.0 15.0 # xsize,ysize [cm]
1.0 4 # major ticks, minor ticks
1.0 1 # character height, font switch
0.1 3 1 # line width, line switch, color
switch
### Data configuration
-5.0 5.0 2 # energy range, energy switch (1:Ry,
2:eV)
1 0.4852915091 # Fermi switch, Fermi-level (in Ry
units)
1 999 # number of bands for heavier
plotting 1,1
1 9 0.2 # jatom, jtype, size of heavier
plotting
EuO-bulk-U-0.6Ry% more EuO-bulk-U-0.6Ry.inq
-9.0 3.0 Emin Emax
1 number of atoms
1 1 0 0 iatom,qsplit,symmetrize,locrot
2 3 0 nL, l-values
EuO-bulk-U-0.6Ry% more EuO-bulk-U-0.6Ry.qtlup
EuO-bulk
LATTICE CONST.= 9.7208 9.7208 9.7208 FERMI ENERGY= 0.48846
141 < NMAT < 163 SPIN=2 NAT= 2 SO 0 KLmax 9
JATOM 1 MULT= 1 ISPLIT= 1
tot,f,(3;-3),(3;-2),(3;-1),(3;0),(3;1),(3;2),(3;3),s,
JATOM 2 MULT= 1 ISPLIT= 0 atom not selected for QTL calculation
BAND 1
-2.34799 1 0.97897 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.97896
-2.34799 2 0.00000
-2.34799 3 0.02103
-2.34801 1 0.97895 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.97895
-2.34801 2 0.00000
-2.34801 3 0.02105
-2.34805 1 0.97892 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.97892
-2.34805 2 0.00000
-2.34805 3 0.02108
-2.34811 1 0.97886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.97886
-2.34811 2 0.00000
-2.34811 3 0.02114
-2.34820 1 0.97878 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.97878
...
BAND 9
0.42894 1 0.96574 0.96574 0.00000 0.45002 0.00000 0.06571 0.00000
0.45002 0.00000 0.00000
0.42894 2 0.00000
0.42894 3 0.03426
0.42867 1 0.96517 0.96517 0.03377 0.24701 0.18494 0.03374 0.18494
0.24701 0.03377 0.00000
0.42867 2 0.00000
0.42867 3 0.03483
0.42865 1 0.96413 0.96413 0.03281 0.27434 0.15808 0.03368 0.15808
0.27434 0.03281 0.00000
0.42865 2 0.00000
0.42865 3 0.03587
0.42857 1 0.96132 0.96132 0.02294 0.37307 0.06843 0.03244 0.06843
0.37307 0.02294 0.00001
0.42857 2 0.00000
0.42857 3 0.03868
...
On 2024-07-22 10:24, Peter Blaha wrote:
> As far as I know it is impossible to get all those multiplet stuctures
> in DFT.
>
> With respect to the partial DOS:
> Does the case.qtlup/dn file look correctly and has all decompositions ?
> What says case.outputqup/dn ... ?
>
>
>
> Am 19.07.2024 um 19:13 schrieb pluto via Wien:
>> Dear All,
>>
>> I have been calculating bands for a ternary compound containing Dy. Dy
>> 4f exhibits a complex multiplet in photoemission. Is there a correct
>> way to get something at least approximately correct from GGA+U? Or is
>> it hopeless because of the correlated nature of the photoemission
>> final states (there are many more than 7 terms in the final state)? I
>> was hoping to get something approximately correct to be able to look
>> at the orbital decomposition.
>>
>> I also noticed that w2web does not plot fat bands for Dy 4f(3,3)
>> orbital (Ylm decomposition calculated using qtl). An empty PS file is
>> created. All other 4f Ylm orbital fat bands are plotted just fine.
>> Things do not depend on which other orbitals and in which order are
>> calculated by qtl, as can defined in case.inq. An example of case.inq
>> file calculating s and f levels in Ylm basis:
>>
>> -9.0 3.0 Emin Emax
>> 1 number of atoms
>> 1 1 0 0 iatom,qsplit,symmetrize,locrot
>> 2 0 3 nL, l-values
>>
>> Loc-rot matrix on Dy in case.struct is an identity:
>>
>> Dy NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 66.000
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>>
>> Best,
>> Lukasz
>> _______________________________________________
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>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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