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

[Gavin Abo]

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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