[Wien] DOS projected onto Jeff=1/2 and 3/2
acta3273 at chiba-u.jp
acta3273 at chiba-u.jp
Wed Nov 20 14:23:09 CET 2013
Dear Professor Blaha,
Thank you very much for your prompt reply, but it seems that
my previous question was not clear enough.
What I want to calculate is the SOC splitting in the t2g manifold,
rather than the SOC splitting in the five d orbitals.
This is usually done with Jeff, rather than J=L+s.
The basis functions can be written as
|Jeff=3/2,Jz=-3/2>=(|dyz,dn>-i|dxz,dn>)/sqrt(2)
|Jeff=3/2,Jz=+3/2>=(-|dyz,dn>-i|dxz,dn>)/sqrt(2)
|Jeff=3/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>+2|dxy,dn>)/sqrt(6)
|Jeff=3/2,Jz=+1/2>=(-|dyz,dn>-i|dxz,dn>+2|dxy,up>)/sqrt(6)
|Jeff=1/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>-|dxy,dn>)/sqrt(3)
|Jeff=1/2,Jz=+1/2>=(|dyz,dn>+i|dxz,dn>+|dxy,up>)/sqrt(3)
and I want to calculate the PDOS projected onto these functions.
Looking at UG, I found that this cannot be done with the
standard option, but rather one has to write up the unitary
transformation matrix "by hand".
I therefore would like to know how to write up this matrix,
i.e., how to write the case.cf file, and then how to
calculate PDOS using this file.
I might overlook something in UG that tells us how to do this
in a standard option in WIEN2k. If this is the case, which
is great!, I am very happy if you could let me know how to this.
Best regards,
Tatsuya Toriyama
Department of Physics
Chiba University
Japan.
----- Original Message -----
> It is NOT necessary to use your own case.cf file.
>
> There are standard options for case.inq to obtain the j1/2-3/2
> Use QSPLIT=0 (or -1).
>
> On 11/20/2013 04:57 AM, acta3273 at chiba-u.jp wrote:
> > Dear WIEN2k users,
> >
> > I am intersted in materials with strong spin-orbit coupling and now
> > trying
> > to calculate the electronic structure of Sr2IrO4 without spin
> > polarization.
> >
> > Using wien2k but without using wannier, I want to reproduce the PDOS
> > projected onto Jeff=1/2 and 3/2, as was done in Fig.5.15 on page 87
of
> > Ref: http://hal.archives-ouvertes.fr/docs/00/59/10/68/PDF/MainThese.pdf
> >
> > The mailing-list suggests the use of case.cf, so I am using the
files
> > case.struct, case.inso, case.cf, and case.inq attached below.
> > Using these files, I have done the following:
> >
> > 1. x qtl -so
> > 2. emacs Sr2IrO4_I4mmm_undistorted.qtl
> > line 6 is changed from
> > JATOM 2 MULT= 1 ISPLIT= 6 projected DOS, user own unitary
> > transformation
> > to
> > JATOM 2 MULT= 1 ISPLIT= 6 tot,d,j3/2p3/2,j3/2m3/2,j3/2p1/2,
j3/
> > 2m1/2,j1/2p1/2,j1/2m1/2,z2up,z2dn,x2y2up,x2y2dn,
> > 3. x tetra
> >
> > However, the results did not agree with those of the above Reference.
> > For example, no denegeracy in PDOS occurs between |Jeff=3/2,Jz=-3/2>
and
> > |Jeff=3/2,Jz=+3/2>.
> >
> > The states of Jeff=3/2 and 1/2 are written as
> > |Jeff=3/2,Jz=-3/2>=(|dyz,dn>-i|dxz,dn>)/sqrt(2)
> > |Jeff=3/2,Jz=+3/2>=(-|dyz,dn>-i|dxz,dn>)/sqrt(2)
> > |Jeff=3/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>+2|dxy,dn>)/sqrt(6)
> > |Jeff=3/2,Jz=+1/2>=(-|dyz,dn>-i|dxz,dn>+2|dxy,up>)/sqrt(6)
> > |Jeff=1/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>-|dxy,dn>)/sqrt(3)
> > |Jeff=1/2,Jz=+1/2>=(|dyz,dn>+i|dxz,dn>+|dxy,up>)/sqrt(3)
> >
> > I am wondering what is wrong....
> >
> > I am using version 13.1 of wien2k, and OS is ubuntu12.04LTS.
> >
> > Thanks for your help.
> >
> > --
> > Tatsuya Toriyama
> > Dept. of Phys.,
> > Japan, Chiba-univ.
> >
> >
> > ------Sr2IrO4_I4mmm_undistorted.struct-----------------------
> > Sr2IrO4_I4mmm_undistorted
> > B LATTICE,NONEQUIV.ATOMS: 4139_I4/mmm
> > MODE OF CALC=RELA unit=bohr
> > 7.314185 7.314185 24.063584 90.000000 90.000000 90.000000
> > ATOM -1: X=0.00000000 Y=0.00000000 Z=0.35308382
> > MULT= 2 ISPLIT=-2
> > -1: X=0.00000000 Y=0.00000000 Z=0.64691618
> > Sr NPT= 781 R0=0.00001000 RMT= 2.2700 Z: 38.0
> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> > 0.0000000 1.0000000 0.0000000
> > 0.0000000 0.0000000 1.0000000
> > ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000
> > MULT= 1 ISPLIT=-2
> > Ir NPT= 781 R0=0.00000500 RMT= 2.0000 Z: 77.0
> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> > 0.0000000 1.0000000 0.0000000
> > 0.0000000 0.0000000 1.0000000
> > ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000
> > MULT= 2 ISPLIT= 8
> > -3: X=0.50000000 Y=0.00000000 Z=0.00000000
> > O NPT= 781 R0=0.00010000 RMT= 1.6400 Z: 8.0
> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> > 0.0000000 1.0000000 0.0000000
> > 0.0000000 0.0000000 1.0000000
> > ATOM -4: X=0.00000000 Y=0.00000000 Z=0.16316250
> > MULT= 2 ISPLIT=-2
> > -4: X=0.00000000 Y=0.00000000 Z=0.83683750
> > O NPT= 781 R0=0.00010000 RMT= 1.6400 Z: 8.0
> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> > 0.0000000 1.0000000 0.0000000
> > 0.0000000 0.0000000 1.0000000
> > 16 NUMBER OF SYMMETRY OPERATIONS
> > 1 0 0 0.00000000
> > 0-1 0 0.00000000
> > 0 0-1 0.00000000
> > 1
> > 0-1 0 0.00000000
> > 1 0 0 0.00000000
> > 0 0-1 0.00000000
> > 2
> > -1 0 0 0.00000000
> > 0-1 0 0.00000000
> > 0 0-1 0.00000000
> > 3
> > 0 1 0 0.00000000
> > 1 0 0 0.00000000
> > 0 0-1 0.00000000
> > 4
> > 0-1 0 0.00000000
> > -1 0 0 0.00000000
> > 0 0-1 0.00000000
> > 5
> > 1 0 0 0.00000000
> > 0 1 0 0.00000000
> > 0 0-1 0.00000000
> > 6
> > 1 0 0 0.00000000
> > 0-1 0 0.00000000
> > 0 0 1 0.00000000
> > 7
> > 0-1 0 0.00000000
> > 1 0 0 0.00000000
> > 0 0 1 0.00000000
> > 8
> > 0 1 0 0.00000000
> > -1 0 0 0.00000000
> > 0 0-1 0.00000000
> > 9
> > -1 0 0 0.00000000
> > 0 1 0 0.00000000
> > 0 0-1 0.00000000
> > 10
> > -1 0 0 0.00000000
> > 0-1 0 0.00000000
> > 0 0 1 0.00000000
> > 11
> > 0 1 0 0.00000000
> > 1 0 0 0.00000000
> > 0 0 1 0.00000000
> > 12
> > 0-1 0 0.00000000
> > -1 0 0 0.00000000
> > 0 0 1 0.00000000
> > 13
> > 1 0 0 0.00000000
> > 0 1 0 0.00000000
> > 0 0 1 0.00000000
> > 14
> > 0 1 0 0.00000000
> > -1 0 0 0.00000000
> > 0 0 1 0.00000000
> > 15
> > -1 0 0 0.00000000
> > 0 1 0 0.00000000
> > 0 0 1 0.00000000
> > 16
> > ------Sr2IrO4_I4mmm_undistorted.inso-------------------------
> > WFFIL
> > 4 1 0 llmax,ipr,kpot
> > -10.0000 1.50000 emin,emax (output energy window)
> > 0. 0. 1. direction of magnetization (lattice
> > vectors)
> > 0 number of atoms for which RLO is
added
> > 0 number of atoms for which SO is
switch off;
> > atoms
> > ------Sr2IrO4_I4mmm_undistorted.cf2--------------------------
> > 0.00000 0.00000 0.00000 0.00000 0. 0. 1. 0. 0.00000 0.00000
0.
> > 00000 0.00000 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.00000 j3/
2jz+3/
> > 2
> > 0.00000 0.00000 0.00000 0.00000 0. 0. 0. 0. 0.00000 0.00000
0.
> > 00000 0.00000 1. 0. 0. 0. 0.00000 0.00000 0.00000 0.00000 j3/
2jz-3/
> > 2
> > 0.00000 -0.57735 0.00000 0.00000 0. 0. 0. 0. 0.00000 0.57735
0.
> > 00000 0.00000 0. 0. 0. 0. 0.57735 0.00000 0.00000 0.00000 j3/
2jz+1/
> > 2
> > 0.00000 0.00000 0.57735 0.00000 0. 0. 0. 0. 0.00000 0.00000
0.
> > 00000 -0.57735 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.57735 j3/
2jz-1/
> > 2
> > 0.00000 0.40825 0.00000 0.00000 0. 0. 0. 0. 0.00000 -0.40825
0.
> > 00000 0.00000 0. 0. 0. 0. 0.81650 0.00000 0.00000 0.00000 j1/
2jz+1/
> > 2
> > 0.00000 0.00000 -0.81650 0.00000 0. 0. 0. 0. 0.00000 0.00000
0.
> > 00000 -0.40825 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.40825 j1/
2jz-1/
> > 2
> > 0.00000 0.00000 0.00000 0.00000 1. 0. 0. 0. 0.00000 0.00000
0.
> > 00000 0.00000 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.00000 z2u
> > 0.00000 0.00000 0.00000 0.00000 0. 0. 0. 0. 0.00000 0.00000
0.
> > 00000 0.00000 0. 0. 1. 0. 0.00000 0.00000 0.00000 0.00000 z2d
> > 0.70711 0.00000 0.00000 0.00000 0. 0. 0. 0. 0.70711 0.00000
0.
> > 00000 0.00000 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.00000 x2y2u
> > 0.00000 0.00000 0.00000 0.00000 0. 0. 0. 0. 0.00000 0.00000
0.
> > 70711 0.00000 0. 0. 0. 0. 0.00000 0.00000 0.70711 0.00000 x2y2d
> > ------Sr2IrO4_I4mmm_undistorted.inq---------------------------
> > -9.0 3.0 Emin Emax
> > 4 number of atoms
> > 1 -2 0 0 iatom,qsplit,symmetrize,locrot
> > 3 0 1 2 nL, l-values
> > 2 6 0 0 iatom,qsplit,symmetrize,locrot
> > 1 2 nL, l-values
> > 3 -2 0 0 iatom,qsplit,symmetrize,locrot
> > 2 0 1 nL, l-values
> > 4 -2 0 0 iatom,qsplit,symmetrize,locrot
> > 2 0 1 nL, l-values
> > --------------------------------------------------------------
> >
> >
> >
> > _______________________________________________
> > 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
> >
>
> --
>
> P.Blaha
> ----------------------------------------------------------------------
----
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at WWW:
> http://info.tuwien.ac.at/theochem/
> ----------------------------------------------------------------------
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