<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dear Lukasz,</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
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.</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Best,</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Yongbin</div>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Lee, Yongbin [A LAB] via Wien <wien@zeus.theochem.tuwien.ac.at><br>
<b>Sent:</b> Monday, July 22, 2024 9:01 AM<br>
<b>To:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Cc:</b> Lee, Yongbin [A LAB] <yblee@iastate.edu><br>
<b>Subject:</b> Re: [Wien] 4f multiplet</font>
<div> </div>
</div>
<style type="text/css" style="display:none">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
</style>
<div dir="ltr">
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Dear Lukasz</div>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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.</div>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Best,</div>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Yongbin</div>
<div id="x_appendonsend"></div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of pluto via Wien <wien@zeus.theochem.tuwien.ac.at><br>
<b>Sent:</b> Monday, July 22, 2024 8:35 AM<br>
<b>To:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Cc:</b> pluto <pluto@physics.ucdavis.edu><br>
<b>Subject:</b> Re: [Wien] 4f multiplet</font>
<div> </div>
</div>
<div class="x_BodyFragment"><font size="2"><span style="font-size:11pt">
<div class="x_PlainText">Dear Prof. Blaha, Prof. Marks,<br>
<br>
Thank you for your remarks.<br>
<br>
Regarding the fat-band plotting, I reproduced the Ylm(3,3) qtl problem <br>
with EuO. Below I paste inq and qtlup files. The zipped outputqup file <br>
is attached.<br>
<br>
It seems all Ylm components are printed into case.qtlup file. Of course <br>
I can probably plot them using external code, but w2web is so convenient <br>
for quick checks.<br>
<br>
In the case.inq I purposely calculated f and s states, in this order, to <br>
make sure that an extra column behind f-levels is printed out.<br>
<br>
In case.insp, only using jtype = 9 makes a problem, nothing is plotted. <br>
Using jtype = 10 does not make a problem, s-character is plotted.<br>
<br>
Best,<br>
Lukasz<br>
<br>
<br>
EuO-bulk-U-0.6Ry% more EuO-bulk-U-0.6Ry.insp<br>
### Figure configuration<br>
5.0 3.0 # paper offset of plot<br>
10.0 15.0 # xsize,ysize [cm]<br>
1.0 4 # major ticks, minor ticks<br>
1.0 1 # character height, font switch<br>
0.1 3 1 # line width, line switch, color <br>
switch<br>
### Data configuration<br>
-5.0 5.0 2 # energy range, energy switch (1:Ry, <br>
2:eV)<br>
1 0.4852915091 # Fermi switch, Fermi-level (in Ry <br>
units)<br>
1 999 # number of bands for heavier <br>
plotting 1,1<br>
1 9 0.2 # jatom, jtype, size of heavier <br>
plotting<br>
<br>
<br>
<br>
EuO-bulk-U-0.6Ry% more EuO-bulk-U-0.6Ry.inq<br>
-9.0 3.0 Emin Emax<br>
1 number of atoms<br>
1 1 0 0 iatom,qsplit,symmetrize,locrot<br>
2 3 0 nL, l-values<br>
<br>
<br>
EuO-bulk-U-0.6Ry% more EuO-bulk-U-0.6Ry.qtlup<br>
EuO-bulk<br>
<br>
LATTICE CONST.= 9.7208 9.7208 9.7208 FERMI ENERGY= 0.48846<br>
141 < NMAT < 163 SPIN=2 NAT= 2 SO 0 KLmax 9<br>
JATOM 1 MULT= 1 ISPLIT= 1 <br>
tot,f,(3;-3),(3;-2),(3;-1),(3;0),(3;1),(3;2),(3;3),s,<br>
<br>
JATOM 2 MULT= 1 ISPLIT= 0 atom not selected for QTL calculation<br>
BAND 1<br>
-2.34799 1 0.97897 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 <br>
0.00000 0.00000 0.97896<br>
-2.34799 2 0.00000<br>
-2.34799 3 0.02103<br>
-2.34801 1 0.97895 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 <br>
0.00000 0.00000 0.97895<br>
-2.34801 2 0.00000<br>
-2.34801 3 0.02105<br>
-2.34805 1 0.97892 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 <br>
0.00000 0.00000 0.97892<br>
-2.34805 2 0.00000<br>
-2.34805 3 0.02108<br>
-2.34811 1 0.97886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 <br>
0.00000 0.00000 0.97886<br>
-2.34811 2 0.00000<br>
-2.34811 3 0.02114<br>
-2.34820 1 0.97878 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 <br>
0.00000 0.00000 0.97878<br>
<br>
...<br>
<br>
BAND 9<br>
0.42894 1 0.96574 0.96574 0.00000 0.45002 0.00000 0.06571 0.00000 <br>
0.45002 0.00000 0.00000<br>
0.42894 2 0.00000<br>
0.42894 3 0.03426<br>
0.42867 1 0.96517 0.96517 0.03377 0.24701 0.18494 0.03374 0.18494 <br>
0.24701 0.03377 0.00000<br>
0.42867 2 0.00000<br>
0.42867 3 0.03483<br>
0.42865 1 0.96413 0.96413 0.03281 0.27434 0.15808 0.03368 0.15808 <br>
0.27434 0.03281 0.00000<br>
0.42865 2 0.00000<br>
0.42865 3 0.03587<br>
0.42857 1 0.96132 0.96132 0.02294 0.37307 0.06843 0.03244 0.06843 <br>
0.37307 0.02294 0.00001<br>
0.42857 2 0.00000<br>
0.42857 3 0.03868<br>
<br>
...<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
On 2024-07-22 10:24, Peter Blaha wrote:<br>
> As far as I know it is impossible to get all those multiplet stuctures <br>
> in DFT.<br>
> <br>
> With respect to the partial DOS:<br>
> Does the case.qtlup/dn file look correctly and has all decompositions ?<br>
> What says case.outputqup/dn ... ?<br>
> <br>
> <br>
> <br>
> Am 19.07.2024 um 19:13 schrieb pluto via Wien:<br>
>> Dear All,<br>
>> <br>
>> I have been calculating bands for a ternary compound containing Dy. Dy <br>
>> 4f exhibits a complex multiplet in photoemission. Is there a correct <br>
>> way to get something at least approximately correct from GGA+U? Or is <br>
>> it hopeless because of the correlated nature of the photoemission <br>
>> final states (there are many more than 7 terms in the final state)? I <br>
>> was hoping to get something approximately correct to be able to look <br>
>> at the orbital decomposition.<br>
>> <br>
>> I also noticed that w2web does not plot fat bands for Dy 4f(3,3) <br>
>> orbital (Ylm decomposition calculated using qtl). An empty PS file is <br>
>> created. All other 4f Ylm orbital fat bands are plotted just fine. <br>
>> Things do not depend on which other orbitals and in which order are <br>
>> calculated by qtl, as can defined in case.inq. An example of case.inq <br>
>> file calculating s and f levels in Ylm basis:<br>
>> <br>
>> -9.0 3.0 Emin Emax<br>
>> 1 number of atoms<br>
>> 1 1 0 0 iatom,qsplit,symmetrize,locrot<br>
>> 2 0 3 nL, l-values<br>
>> <br>
>> Loc-rot matrix on Dy in case.struct is an identity:<br>
>> <br>
>> Dy NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 66.000<br>
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
>> 0.0000000 1.0000000 0.0000000<br>
>> 0.0000000 0.0000000 1.0000000<br>
>> <br>
>> Best,<br>
>> Lukasz<br>
>> _______________________________________________<br>
>> Wien mailing list<br>
>> Wien@zeus.theochem.tuwien.ac.at<br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> SEARCH the MAILING-LIST at: <br>
>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</div>
</span></font></div>
</div>
</body>
</html>