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

[Gavin Abo]

Using WIEN2k 19.1, I expect it will output:

Select PDOS for V from: tot (give a comma-separated list).

In which case, I think you would need to do:

Select PDOS for V from: tot (give a comma-separated list).
tot

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

Enter the index of the atom for which you want to plot the DOS? 
(default:1) end

The "projected dos,user own unitary transformation" in your post below 
must have been a bug in older WIEN2k versions since it looks like the 
developers changed the program in 19.1 to have "tot" instead (i.e., 
qtlmain.f source code changed as seen next to SRC_qtl on the updates 
page [1]).

[1] http://www.wien2k.at/reg_user/updates/

On 3/25/2020 8:58 PM, Wasim Raja Mondal wrote:
> 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 <http://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?
>
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