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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