[Wien] 4f multiplet
pluto
pluto at physics.ucdavis.edu
Tue Jul 23 19:22:25 CEST 2024
Dear Prof. Blaha,
It works! Thank you so much for solving this quickly.
Best,
Lukasz
On 2024-07-23 09:28, Peter Blaha wrote:
> 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]
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>> _______________________________________________
>>> 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
>> _______________________________________________
>> 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
>
> _______________________________________________
> 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
More information about the Wien
mailing list