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

[Gavin Abo]

Disclaimer: I'm not an expert on qtl, but maybe the following can help.

Step 4 - What else did you put in case.inq besides 6 for QSPLIT on line 3?

1 for natom on line 2?

2 for iatom on line 3?

1 2 nL1 d on line 4 set for only d orbital?

Step 5 - case.cf_d_eg_t2g is labeled for eg.  It looks like you need to 
manually adjust the file for a1g. Currently, I cannot help you with that 
as I don't know what the unitary transformation matrix would be for 
that.  If someone else in the list knows, perhaps they will respond.  
Though, obtaining the appropriate unitary transformation matrix seemed 
to be left to the WIEN2k user (scientific researcher) to determine [2,3].

Step 6 - Is your Linux terminal command correct for "cp"?  I would 
expect it to be something similar to:

cp $WIENROOT/SRC_templates/case.cf_d_eg_t2g V2O3.cf1

For nL1 = 1 above, I think UG (User Guide of WIEN2k 19.1, section 
8.22.2, page 192 [1]) describes that you would need to use .cf1 file.

2 1 2 nL1 p d on line 4 instead as an example, I think UG describes need 
to have .cf1 file for p orbital and .cf2 file for d orbital.

Step 7 - What is the error message? Someone might have been able to 
suggest a solution if the error message had been provided.

[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15958.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09768.html

On 3/25/2020 6:31 PM, Wasim Raja Mondal wrote:
> 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 <mailto: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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