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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