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 switch0.1 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 9JATOM 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 90.42894 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 0.034260.42867 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 0.034830.42865 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 0.035870.42857 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 [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wienSEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
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