Unfortunately I cannot help "out of the box".
In SRC_templates there are a couple of case.cf* files, giving you
several examples of different splittings/couplings.
If you study these examples, it should be possible to create a special
splitting.
Otherwise, maybe QSPLIT=-1 should be sufficient for you and you can
then add yourself the different m-contributions according to your
intended "real" spherical harmonics dxz,dyz, ...., as they are +/-
linear combinations of the complex "m"-contributions.
On 11/20/2013 02:23 PM, acta3...@chiba-u.jp wrote:
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, acta3...@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
--------------------------------------------------------------
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--
P.Blaha
----------------------------------------------------------------------
----
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
----------------------------------------------------------------------
----
_______________________________________________
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
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_______________________________________________
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SEARCH the MAILING-LIST at:
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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
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