<div dir="ltr"><div>Dear Tatsuya,</div>For l=2, you will list 10 coefficient for each projection <div>-2+(R/I) -1+ 0+ 1+ 2+ -2- -1- 0- 1- 2- (R/I : real, imaginary , +/- spin , -2~2 lz)</div><div>
<br></div><div>The phase factors for spherical harmonics in Wien2k is somehow different from those of usual convention</div><div>I remember for t2g orbitals:</div><div><br></div><div> -2+,Re -2+,Im -1+,Re ..... 0 1 2</div>
<div>dxy+= ( sqrt(2)/2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -sqrt(2)/2 0.000 ) (0.0 *10 => dn)</div><div>dyz+= ( 0.000 0.000 -sqrt(2)/2 0.000 0.000 0.000 sqrt(2)/2 0.000 0.000 0.000 ) (0.0 *10 => dn)</div>
<div>dzx+= ( 0.000 0.000 sqrt(2)/2 0.000 0.000 0.000 sqrt(2)/2 0.000 0.000 0.000 ) (0.0 *10 => dn)</div><div>here + means spin up</div><div><br></div><div>Plz check them carefully by yourself, and combine them. </div>
<div>and Plz post it for us ;-)</div><div><br></div><div>best, Kyoo.</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/11/20 <span dir="ltr"><<a href="mailto:acta3273@chiba-u.jp" target="_blank">acta3273@chiba-u.jp</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Professor Blaha,<br>
<br>
Thank you very much for your prompt reply, but it seems that<br>
my previous question was not clear enough.<br>
<br>
What I want to calculate is the SOC splitting in the t2g manifold,<br>
rather than the SOC splitting in the five d orbitals.<br>
<br>
This is usually done with Jeff, rather than J=L+s.<br>
The basis functions can be written as<br>
<div class="im">|Jeff=3/2,Jz=-3/2>=(|dyz,dn>-i|dxz,dn>)/sqrt(2)<br>
|Jeff=3/2,Jz=+3/2>=(-|dyz,dn>-i|dxz,dn>)/sqrt(2)<br>
|Jeff=3/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>+2|dxy,dn>)/sqrt(6)<br>
|Jeff=3/2,Jz=+1/2>=(-|dyz,dn>-i|dxz,dn>+2|dxy,up>)/sqrt(6)<br>
|Jeff=1/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>-|dxy,dn>)/sqrt(3)<br>
|Jeff=1/2,Jz=+1/2>=(|dyz,dn>+i|dxz,dn>+|dxy,up>)/sqrt(3)<br>
</div>and I want to calculate the PDOS projected onto these functions.<br>
<br>
Looking at UG, I found that this cannot be done with the<br>
standard option, but rather one has to write up the unitary<br>
transformation matrix "by hand".<br>
I therefore would like to know how to write up this matrix,<br>
i.e., how to write the <a href="http://case.cf" target="_blank">case.cf</a> file, and then how to<br>
calculate PDOS using this file.<br>
<br>
I might overlook something in UG that tells us how to do this<br>
in a standard option in WIEN2k. If this is the case, which<br>
is great!, I am very happy if you could let me know how to this.<br>
<br>
Best regards,<br>
Tatsuya Toriyama<br>
Department of Physics<br>
Chiba University<br>
Japan.<br>
<div class="HOEnZb"><div class="h5"><br>
----- Original Message -----<br>
> It is NOT necessary to use your own <a href="http://case.cf" target="_blank">case.cf</a> file.<br>
><br>
> There are standard options for case.inq to obtain the j1/2-3/2<br>
> Use QSPLIT=0 (or -1).<br>
><br>
> On 11/20/2013 04:57 AM, <a href="mailto:acta3273@chiba-u.jp">acta3273@chiba-u.jp</a> wrote:<br>
> > Dear WIEN2k users,<br>
> ><br>
> > I am intersted in materials with strong spin-orbit coupling and now<br>
> > trying<br>
> > to calculate the electronic structure of Sr2IrO4 without spin<br>
> > polarization.<br>
> ><br>
> > Using wien2k but without using wannier, I want to reproduce the PDOS<br>
> > projected onto Jeff=1/2 and 3/2, as was done in Fig.5.15 on page 87<br>
of<br>
> > Ref: <a href="http://hal.archives-ouvertes.fr/docs/00/59/10/68/PDF/MainThese.pdf" target="_blank">http://hal.archives-ouvertes.fr/docs/00/59/10/68/PDF/MainThese.pdf</a><br>
<br>
> ><br>
> > The mailing-list suggests the use of <a href="http://case.cf" target="_blank">case.cf</a>, so I am using the<br>
files<br>
> > case.struct, case.inso, <a href="http://case.cf" target="_blank">case.cf</a>, and case.inq attached below.<br>
> > Using these files, I have done the following:<br>
> ><br>
> > 1. x qtl -so<br>
> > 2. emacs Sr2IrO4_I4mmm_undistorted.qtl<br>
> > line 6 is changed from<br>
> > JATOM 2 MULT= 1 ISPLIT= 6 projected DOS, user own unitary<br>
> > transformation<br>
> > to<br>
> > JATOM 2 MULT= 1 ISPLIT= 6 tot,d,j3/2p3/2,j3/2m3/2,j3/2p1/2,<br>
j3/<br>
> > 2m1/2,j1/2p1/2,j1/2m1/2,z2up,z2dn,x2y2up,x2y2dn,<br>
> > 3. x tetra<br>
> ><br>
> > However, the results did not agree with those of the above Reference.<br>
> > For example, no denegeracy in PDOS occurs between |Jeff=3/2,Jz=-3/2><br>
and<br>
> > |Jeff=3/2,Jz=+3/2>.<br>
> ><br>
> > The states of Jeff=3/2 and 1/2 are written as<br>
> > |Jeff=3/2,Jz=-3/2>=(|dyz,dn>-i|dxz,dn>)/sqrt(2)<br>
> > |Jeff=3/2,Jz=+3/2>=(-|dyz,dn>-i|dxz,dn>)/sqrt(2)<br>
> > |Jeff=3/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>+2|dxy,dn>)/sqrt(6)<br>
> > |Jeff=3/2,Jz=+1/2>=(-|dyz,dn>-i|dxz,dn>+2|dxy,up>)/sqrt(6)<br>
> > |Jeff=1/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>-|dxy,dn>)/sqrt(3)<br>
> > |Jeff=1/2,Jz=+1/2>=(|dyz,dn>+i|dxz,dn>+|dxy,up>)/sqrt(3)<br>
> ><br>
> > I am wondering what is wrong....<br>
> ><br>
> > I am using version 13.1 of wien2k, and OS is ubuntu12.04LTS.<br>
> ><br>
> > Thanks for your help.<br>
> ><br>
> > --<br>
> > Tatsuya Toriyama<br>
> > Dept. of Phys.,<br>
> > Japan, Chiba-univ.<br>
> ><br>
> ><br>
> > ------Sr2IrO4_I4mmm_undistorted.struct-----------------------<br>
> > Sr2IrO4_I4mmm_undistorted<br>
> > B LATTICE,NONEQUIV.ATOMS: 4139_I4/mmm<br>
> > MODE OF CALC=RELA unit=bohr<br>
> > 7.314185 7.314185 24.063584 90.000000 90.000000 90.000000<br>
> > ATOM -1: X=0.00000000 Y=0.00000000 Z=0.35308382<br>
> > MULT= 2 ISPLIT=-2<br>
> > -1: X=0.00000000 Y=0.00000000 Z=0.64691618<br>
> > Sr NPT= 781 R0=0.00001000 RMT= 2.2700 Z: 38.0<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>
> > ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
> > MULT= 1 ISPLIT=-2<br>
> > Ir NPT= 781 R0=0.00000500 RMT= 2.0000 Z: 77.0<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>
> > ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000<br>
> > MULT= 2 ISPLIT= 8<br>
> > -3: X=0.50000000 Y=0.00000000 Z=0.00000000<br>
> > O NPT= 781 R0=0.00010000 RMT= 1.6400 Z: 8.0<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>
> > ATOM -4: X=0.00000000 Y=0.00000000 Z=0.16316250<br>
> > MULT= 2 ISPLIT=-2<br>
> > -4: X=0.00000000 Y=0.00000000 Z=0.83683750<br>
> > O NPT= 781 R0=0.00010000 RMT= 1.6400 Z: 8.0<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>
> > 16 NUMBER OF SYMMETRY OPERATIONS<br>
> > 1 0 0 0.00000000<br>
> > 0-1 0 0.00000000<br>
> > 0 0-1 0.00000000<br>
> > 1<br>
> > 0-1 0 0.00000000<br>
> > 1 0 0 0.00000000<br>
> > 0 0-1 0.00000000<br>
> > 2<br>
> > -1 0 0 0.00000000<br>
> > 0-1 0 0.00000000<br>
> > 0 0-1 0.00000000<br>
> > 3<br>
> > 0 1 0 0.00000000<br>
> > 1 0 0 0.00000000<br>
> > 0 0-1 0.00000000<br>
> > 4<br>
> > 0-1 0 0.00000000<br>
> > -1 0 0 0.00000000<br>
> > 0 0-1 0.00000000<br>
> > 5<br>
> > 1 0 0 0.00000000<br>
> > 0 1 0 0.00000000<br>
> > 0 0-1 0.00000000<br>
> > 6<br>
> > 1 0 0 0.00000000<br>
> > 0-1 0 0.00000000<br>
> > 0 0 1 0.00000000<br>
> > 7<br>
> > 0-1 0 0.00000000<br>
> > 1 0 0 0.00000000<br>
> > 0 0 1 0.00000000<br>
> > 8<br>
> > 0 1 0 0.00000000<br>
> > -1 0 0 0.00000000<br>
> > 0 0-1 0.00000000<br>
> > 9<br>
> > -1 0 0 0.00000000<br>
> > 0 1 0 0.00000000<br>
> > 0 0-1 0.00000000<br>
> > 10<br>
> > -1 0 0 0.00000000<br>
> > 0-1 0 0.00000000<br>
> > 0 0 1 0.00000000<br>
> > 11<br>
> > 0 1 0 0.00000000<br>
> > 1 0 0 0.00000000<br>
> > 0 0 1 0.00000000<br>
> > 12<br>
> > 0-1 0 0.00000000<br>
> > -1 0 0 0.00000000<br>
> > 0 0 1 0.00000000<br>
> > 13<br>
> > 1 0 0 0.00000000<br>
> > 0 1 0 0.00000000<br>
> > 0 0 1 0.00000000<br>
> > 14<br>
> > 0 1 0 0.00000000<br>
> > -1 0 0 0.00000000<br>
> > 0 0 1 0.00000000<br>
> > 15<br>
> > -1 0 0 0.00000000<br>
> > 0 1 0 0.00000000<br>
> > 0 0 1 0.00000000<br>
> > 16<br>
> > ------Sr2IrO4_I4mmm_undistorted.inso-------------------------<br>
> > WFFIL<br>
> > 4 1 0 llmax,ipr,kpot<br>
> > -10.0000 1.50000 emin,emax (output energy window)<br>
> > 0. 0. 1. direction of magnetization (lattice<br>
> > vectors)<br>
> > 0 number of atoms for which RLO is<br>
added<br>
> > 0 number of atoms for which SO is<br>
switch off;<br>
> > atoms<br>
> > ------Sr2IrO4_I4mmm_undistorted.cf2--------------------------<br>
> > 0.00000 0.00000 0.00000 0.00000 0. 0. 1. 0. 0.00000 0.00000<br>
0.<br>
> > 00000 0.00000 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.00000 j3/<br>
2jz+3/<br>
> > 2<br>
> > 0.00000 0.00000 0.00000 0.00000 0. 0. 0. 0. 0.00000 0.00000<br>
0.<br>
> > 00000 0.00000 1. 0. 0. 0. 0.00000 0.00000 0.00000 0.00000 j3/<br>
2jz-3/<br>
> > 2<br>
> > 0.00000 -0.57735 0.00000 0.00000 0. 0. 0. 0. 0.00000 0.57735<br>
0.<br>
> > 00000 0.00000 0. 0. 0. 0. 0.57735 0.00000 0.00000 0.00000 j3/<br>
2jz+1/<br>
> > 2<br>
> > 0.00000 0.00000 0.57735 0.00000 0. 0. 0. 0. 0.00000 0.00000<br>
0.<br>
> > 00000 -0.57735 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.57735 j3/<br>
2jz-1/<br>
> > 2<br>
> > 0.00000 0.40825 0.00000 0.00000 0. 0. 0. 0. 0.00000 -0.40825<br>
0.<br>
> > 00000 0.00000 0. 0. 0. 0. 0.81650 0.00000 0.00000 0.00000 j1/<br>
2jz+1/<br>
> > 2<br>
> > 0.00000 0.00000 -0.81650 0.00000 0. 0. 0. 0. 0.00000 0.00000<br>
0.<br>
> > 00000 -0.40825 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.40825 j1/<br>
2jz-1/<br>
> > 2<br>
> > 0.00000 0.00000 0.00000 0.00000 1. 0. 0. 0. 0.00000 0.00000<br>
0.<br>
> > 00000 0.00000 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.00000 z2u<br>
> > 0.00000 0.00000 0.00000 0.00000 0. 0. 0. 0. 0.00000 0.00000<br>
0.<br>
> > 00000 0.00000 0. 0. 1. 0. 0.00000 0.00000 0.00000 0.00000 z2d<br>
> > 0.70711 0.00000 0.00000 0.00000 0. 0. 0. 0. 0.70711 0.00000<br>
0.<br>
> > 00000 0.00000 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.00000 x2y2u<br>
> > 0.00000 0.00000 0.00000 0.00000 0. 0. 0. 0. 0.00000 0.00000<br>
0.<br>
> > 70711 0.00000 0. 0. 0. 0. 0.00000 0.00000 0.70711 0.00000 x2y2d<br>
> > ------Sr2IrO4_I4mmm_undistorted.inq---------------------------<br>
> > -9.0 3.0 Emin Emax<br>
> > 4 number of atoms<br>
> > 1 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
> > 3 0 1 2 nL, l-values<br>
> > 2 6 0 0 iatom,qsplit,symmetrize,locrot<br>
> > 1 2 nL, l-values<br>
> > 3 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
> > 2 0 1 nL, l-values<br>
> > 4 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
> > 2 0 1 nL, l-values<br>
> > --------------------------------------------------------------<br>
> ><br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Wien mailing list<br>
> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
> > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> > SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
> ><br>
><br>
> --<br>
><br>
> P.Blaha<br>
> ----------------------------------------------------------------------<br>
----<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
> Email: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW:<br>
> <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br>
> ----------------------------------------------------------------------<br>
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<br>
<br>
<br>
<br>
</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr"><div style="font-family:arial;font-size:small">Kyoo Kim,</div><div style="font-family:arial;font-size:small">dept of Physics,</div><div style="font-family:arial;font-size:small">
POSTECH, Pohang ,</div><div style="font-family:arial;font-size:small">Korea</div></div>
</div>