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

[Wasim Raja Mondal]

Dear expert,
                     Can you anyone suggest what rotation matrix for V2O3
corundum structure with qsplit=4 should I take to decoupling the d orbital,
a1g,eg\pi, eg\sigam?

Thanks
Wasim

On Sat, Mar 28, 2020 at 1:37 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:

> I would suggest doing the "cp $WIENROOT/SRC_templates/case.cf_d_eg_t2g
> case.cf2" again as maybe the pr and ^@ characters got added to the file
> when you edited the case.cf2.  On the other hand, if you accidentally
> edited case.cf_d_eg_t2g, you would need to extract the original again from
> WIEN2k_19.1.tar.
>
> I ran a quick test and looks like you should be able to change the labels
> in case.qtltext by changing the first line in case.cf* as shown below:
> username at computername:~/wiendata/TiC$ cat TiC.inq
> -9.0   3.0           Emin  Emax
>    2                 number of atoms
>    1  6 0  0       iatom,qsplit,symmetrize,locrot
> 1 2         nL, l-values
>    2  -2 0  0       iatom,qsplit,symmetrize,locrot
> 1 0         nL, l-values
> username at computername:~/wiendata/TiC$ cp
> $WIENROOT/SRC_templates/template.cf_d_eg_t2g TiC.cf1
> username at computername:~/wiendata/TiC$ head -1 TiC.cf1
> # eg t2g
> username at computername:~/wiendata/TiC$ x qtl
> STOP  QTL END
> 0.2u 0.0s 0:00.32 100.0% 0+0k 0+648io 0pf+0w
> username at computername:~/wiendata/TiC$ cat TiC.qtltext
>  Ordering of DOS in QTL file for:
> TiC
>
>  atom   1 ordering of projected DOS
> d,eg,t2g user's
> splitting
>
>
>  atom   2 ordering of projected DOS
> s,
>
>
>  Data for interstital DOS correspond to atom index    3
> username at computername:~/wiendata/TiC$ gedit TiC.cf1
> username at computername:~/wiendata/TiC$ head -1 TiC.cf1
> # mylabel t2g
> username at computername:~/wiendata/TiC$ x qtl
> STOP  QTL END
> 0.2u 0.0s 0:00.32 96.8% 0+0k 0+648io 0pf+0w
> username at computername:~/wiendata/TiC$ cat TiC.qtltext
>  Ordering of DOS in QTL file for:
> TiC
>
>  atom   1 ordering of projected DOS
> d,mylabel,t2g user's
> splitting
>
>
>  atom   2 ordering of projected DOS
> s,
>
>
>  Data for interstital DOS correspond to atom index    3
>
> On 3/28/2020 12:50 AM, Wasim Raja Mondal wrote:
>
> This is the output of my case.qtltext which is wrong with the *.
>
>
>
> Ordering of DOS in QTL file for: blebleble
>
>
>
>  atom   1 ordering of projected DOS
>
> s,
>
> p,px,py,pz, real basis
>
>
>  atom   2 ordering of projected DOS
>
> d,pr,pr, pr,pr, user's splitting
>
> pr,pr,
> ^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@
>
> d,pr,pr, pr,pr, user's splitting
>
>
>  Data for interstital DOS correspond to atom index    3
>
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