[Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[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.mondal at 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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