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

[Wasim Raja Mondal]

Hi Gavin,
              Glad to hear from you. I am able to remove the error. Now it
is asking as following:

     (C)2008 by Morteza Jamal

####################################

#                                  #

 Configures and creates case3.int

#                                  #

####################################


atom 1 is O

atom 2 is V


*** For Total DOS type 'total' ***


*** For finishing type 'end' ***


Enter the index of the atom for which you want to plot the DOS?
(default:total) 2

Select PDOS for V from: projected dos,user own unitary transformation (give
a comma-separated list).





what should I give now?

On Wed, Mar 25, 2020 at 10:42 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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>
> 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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