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

[Gavin Abo]

Sorry, my previous advice [1] about the .cf* files appears to be incorrect.

It looks like the number of .cf file will be set by the "number of 
selected atoms" and associated per iatom as shown in your case.inq file 
below.

So your step below of "cp $WIENROOT/SRC_templates/case.cf_d_eg_t2g 
case.cf2" looks fine.

Regarding the error, I believe with qsplit = 6, that might only work if 
nL = 1.

Have you tried nL2 = 1 with just l=2 for the d orbital to have the 
case.inq below:

-9.  3.          Emin Emax
  2               number of selected atoms
  1  -2  0  0      iatom1  qsplit1 symmetrize loro
  2  0  1         nL1 p  d
  2  6  0  0      iatom2  qsplit2 symmetrize loro
  1  2  nL2 d

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19798.html

On 3/27/2020 6:11 PM, Wasim Raja Mondal wrote:
> Dear Prof. Blaha,
>                             Thank you for your reply. I understand now 
> the space group and also no the unitary transformation for the V2O3 
> which I am giving here:
>
>                                a1g =  d3z2-1
>
>                             eg\pi 1= \sqrt(2/3) dxy + 1/sqrt(3) dxz
>
>                            eq\pi2 = -\sqrt(2/3) dx2-y2 -1/sqrt(3) dyz
>
> I want to use this unitary transformation. For that My case.inq file 
> is given below:
>
>
> -9.  3.          Emin Emax
>   2               number of selected atoms
>   1  -2  0  0      iatom1  qsplit1 symmetrize loro
>   2  0  1         nL1 p  d
>   2  6  0  0      iatom2  qsplit2 symmetrize loro
>   4  0  1  2  3   nL2 s  p  d  f
> In the above file, iatom1 is oxygen and iatom2 is vanadium.
>
>  From wien2kroot, I have copied case.cf_eg_t2g and renamed it as case.cf2. Next, when I run x qtl, I am getting this error:
>
> forrtl: severe (59): list-directed I/O syntax error, unit -5, file 
> Internal List-Directed Read
>
>
> Image              PC                Routine            Line        
> Source
>
>
> qtl                000000000043A2BB  Unknown               Unknown  
> Unknown
>
>
> qtl                00000000004577E1  Unknown               Unknown  
> Unknown
>
>
> qtl                000000000041D392  readc_                     44  
> readc.f
>
>
> qtl                000000000041969A  MAIN__                    330  
> qtlmain.f
>
>
> qtl                00000000004046E2  Unknown               Unknown  
> Unknown
>
>
> libc-2.17.so <http://libc-2.17.so>       00002B7E158E2505  
> __libc_start_main     Unknown  Unknown
>
>
> qtl                00000000004045E9  Unknown               Unknown  
> Unknown
>
>
> 0.011u 0.013s 0:00.02 100.0%0+0k 0+32io 0pf+0w
>
>
> error: command   /usr/local/wien2k-19.1/qtl qtl.def   failed
>
> Should I have to edit new2.cif file according to my unitary matrix as 
> I described above my a1g,eg\pi,eg\sigma? I am using wien2k 19.1
>
> Thanking you
>
> Wasim
>
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