Dear Prof. Blaha,
Thank you for your reply. I understand now the
space group and also no the unitary transformation for the V2O3 which I am
giving here:
a1g = d3z2-1
eg\pi 1= \sqrt(2/3) dxy + 1/sqrt(3) dxz
eq\pi2 = -\sqrt(2/3) dx2-y2 -1/sqrt(3) dyz
I want to use this unitary transformation. For that My case.inq file is
given below:
-9. 3. Emin Emax
2 number of selected atoms
1 -2 0 0 iatom1 qsplit1 symmetrize loro
2 0 1 nL1 p d
2 6 0 0 iatom2 qsplit2 symmetrize loro
4 0 1 2 3 nL2 s p d f
In the above file, iatom1 is oxygen and iatom2 is vanadium.
>From wien2kroot, I have copied case.cf_eg_t2g and renamed it as
case.cf2. Next, when I run x qtl, I am getting this error:
forrtl: severe (59): list-directed I/O syntax error, unit -5, file
Internal List-Directed Read
Image PC Routine Line
Source
qtl 000000000043A2BB Unknown Unknown Unknown
qtl 00000000004577E1 Unknown Unknown Unknown
qtl 000000000041D392 readc_ 44 readc.f
qtl 000000000041969A MAIN__ 330 qtlmain.f
qtl 00000000004046E2 Unknown Unknown Unknown
libc-2.17.so 00002B7E158E2505 __libc_start_main Unknown Unknown
qtl 00000000004045E9 Unknown Unknown Unknown
0.011u 0.013s 0:00.02 100.0% 0+0k 0+32io 0pf+0w
error: command /usr/local/wien2k-19.1/qtl qtl.def failed
Should I have to edit new2.cif file according to my unitary matrix as
I described above my a1g,eg\pi,eg\sigma? I am using wien2k 19.1
Thanking you
Wasim
On Thu, Mar 26, 2020 at 3:59 AM Peter Blaha <pbl...@theochem.tuwien.ac.at>
wrote:
> Wien2k will automatically calculate the symmetry related splitting of
> the d-states.
>
> Example 1: Octahedral (cubic) symmetry: WIEN2k sets ISPLIT=2 in
> case.struct during initialization. This symmetry was detected by x
> symmetry and you can find the proper point group of your atoms in
> case.outputs.
> Because of the ISPLIT=2, when you run x lapw2 -qtl, the case.qtl file
> will automatically contain for an atom with eg. Oh symmetry:
> s,p,d,d-eg,d-t2g,f
>
> Please look at the header of case.qtl, where it tells you the
> decomposition of the states
>
> Example 2.: hexagonal symmetry (as in hcp Zn,Be or Mg) In case.outputs
> you find:
> pointgroup is -6m2, leading to ISPLIT=4 (see UG for definitions of ISPLIT)
> and the header of case.qtl givs:
> s,p,pz,pxy,d,d-z2,(d-xy,dx2-y2),(d-xz,dyz),f
> So the p-states have been automatically splitted into pz and px+py,
> while the 5 dstates are splitted into 3 groups, one 1-dimensional and 2
> 2-dimensional irreducible representations. Wien2k does not give you the
> "label" of the irrep (like A1g or Eg) as you are looking for, but use a
> good "group-theory character table" for pointgroup -6m2 and you will
> find the "name of the representation" (A1g,..) and the corresponding
> "basis functions" (z, x+y; z**2, xz,xz, ..) so that you can make the
> corresponding asignment between or splitted partial charges and the
> "labels".
>
> More complicated is the calculation of "approximate symmetries" (like
> eg-t2g) in a distorted octahedron), because in that case WIEN2k cannot
> do it automatically for you, but you can combine the single orbitals in
> the PROPER coordinate system yourself. In this case the x qtl program
> can be useful since it allows to calculate the PDOS in a rotated
> coordinate frame pointing into your "approximate octahedron".
>
> PS: In corundum structure, usually it also has ISPLIT=4 and the d-z2
> orbital corresponds to A1g....
>
>
> Am 26.03.2020 um 01:31 schrieb Wasim Raja Mondal:
> > Dear Wien2k experts,
> > I am doing DOS calculation to
> > reproduce some data for V2O3 corundum trigonal structure. In this
> > distorted structure octahedra of oxygen atoms, d orbital should be split
> > into single degenerate a1g and double degenerate eg. I have calculated
> > projected density of states and I am not finding that. So, I have
> > realized that I have to use rotation and for that I want to use QTL
> > program. So far, I have done following steps:
> >
> > 1. x cif2struct
> >
> > 2. init_lapw
> >
> > 3. run_lapw
> >
> > 4. edited case.inq and used the option qsplit=6
> >
> > 5. copied templet for case_cf_eg_t2g in my directory.
> > 6. cp case_cf_eg_t2g to case_cf2 since my atom number V is assigned
> as 2
> >
> > 7. Getting error.
> >
> >
> > Can you suggest any solution? Is this the way to project d to a1g and eg?
> >
> > Thanks in advance
> > Wasim
> >
> >
> > On Wed, Mar 25, 2020 at 1:49 PM Wasim Raja Mondal
> > <wasimr.mon...@gmail.com <mailto:wasimr.mon...@gmail.com>> wrote:
> >
> > Dear expert,
> > I am trying to project out t2g and a1g states of
> > V d orbitals. For that I want to use qtl program for DOS
> > calculation. I am chosing QSPLIT=6 for unitary transformation. For
> > that I copied templet as case.cf_d_eg_t2g .
> >
> > Can you please suggest me how can I proceed next?
> >
> >
> >
> > Thanks
> >
> >
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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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
> WWW:
>
> http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
>
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