[Wien] DOS projected onto Jeff=1/2 and 3/2
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Nov 20 08:53:52 CET 2013
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
> --------------------------------------------------------------
>
>
>
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>
--
P.Blaha
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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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