[Wien] 4f multiplet

Mon Jul 22 15:35:48 CEST 2024

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
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
-------------- next part --------------
A non-text attachment was scrubbed...
Name: EuO-bulk-U-0.6Ry.zip
Type: application/zip
Size: 1864 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20240722/c5834e49/attachment.zip>