[Wien] 4f multiplet
pluto
pluto at physics.ucdavis.edu
Mon Jul 22 18:11:01 CEST 2024
Dear All,
The issue with Ylm(3,3) plotting can be traced to the PS file generated
by spaghetti. It contains following lines:
...
/Times-Roman findfont 20.00000 scalefont
setfont
(EuO-bulk-U-0) show
/Times-Roman findfont 20.00000 scalefont
setfont
(atom 1) show
/Times-Roman findfont 20.00000 scalefont
setfont
(( ) show
/Times-Roman findfont 20.00000 scalefont
setfont
...
The line:
(( ) show
is causing the problem. Things plot just fine if one bracket is removed:
( ) show
dear Yongbin,
Thank you for your comments.
Indeed Eu 4f levels are quite close to the Fermi level in EuO. But I am
using EuO only as an example to investigate the plotting problems of
Ylm(3,3) orbital in w2web interface. It is only a technical problem of
w2web, independent of whether the physics of EuO is correct or not --
some numbers that are in case.qtlup/dn files are not being plotted, a
simple bug somewhere in w2wb or in spaghetti, I suppose.
Best,
Lukasz
On 2024-07-22 17:16, Lee, Yongbin [A LAB] via Wien wrote:
> 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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>>> Wien at zeus.theochem.tuwien.ac.at
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