[Wien] 4f multiplet
Peter Blaha
peter.blaha at tuwien.ac.at
Tue Jul 23 09:28:38 CEST 2024
Hi,
I could confirm the problem of spaghetti.
It is in spag.f. It parses only 80 characters of the corresponding line
in the case.qtl file:
JATOM 1 MULT= 1 ISPLIT= 1
tot,f,(3;-3),(3;-2),(3;-1),(3;0),(3;1),(3;2),(3;3),s,
This truncates the text to this extra "(", leading to the problem.
The attached spag.f.gz should be copied into SRC_spaghetti, unzipped
and recompiled using "make".
Best regards
Peter Blaha
Am 22.07.2024 um 18:11 schrieb pluto via Wien:
> 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
>>>> _______________________________________________
>>>> 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
>> [1]
>>
>>
>> Links:
>> ------
>> [1]
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--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
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