[Wien] DOS projected onto Jeff=1/2 and 3/2
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Nov 20 15:55:22 CET 2013
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, acta3273 at 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, 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/
>> ----------------------------------------------------------------------
> ----
>> _______________________________________________
>> 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
>
>>
>
>
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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: blaha at theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
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