[Wien] 4f multiplet

Lee, Yongbin [A LAB] yblee at iastate.edu
Mon Jul 22 17:16:48 CEST 2024


Dear Lukasz,
  I assumed you were dealing with Eu²⁺, where 7 4f electrons are occupied. However, one of your 4f levels looks too close to the Fermi energy (just 0.8 eV below) if you are using U = 0.6 Ry. Are you working with Eu³⁺, where 6 4f electrons are occupied? Check your spin moment to see if it has converged to the states that you expected.

Best,
Yongbin
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Lee, Yongbin [A LAB] via Wien <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, July 22, 2024 9:01 AM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Cc: Lee, Yongbin [A LAB] <yblee at iastate.edu>
Subject: Re: [Wien] 4f multiplet

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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