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

[Wasim Raja Mondal]

Thank you Gavin for your reply. You were right. At least qsplit=6 is
working in wien2k. I am trying to understand the template is given for
case.cf_t2g_eg. What are * here. If I remove *, it is giving error but with
* it is not giving error. Below the templet I took for cf_t2g_eg:

 0. 0.  0. 0.  1. 0.  0. 0.  0. 0.                  0. 0.  0. 0.  0. 0.  0.
0.  0. 0.

*0.70710678 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  0. 0.  0. 0.  0.
0.  0. 0.   Eg

 -0.70710678 0.  0. 0.  0. 0.  0. 0.  0.70710678 0. 0. 0.  0. 0.  0. 0.  0.
0.  0. 0.

 0. 0.  0.70710678 0.  0. 0.  -.70710678 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.
0.  0. 0.

*0. 0.  0.70710678 0.  0. 0.  .70710678 0.  0. 0.   0. 0.  0. 0.  0. 0.  0.
0.  0. 0.   T2g

 0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  1. 0.  0. 0.  0. 0.

*0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  0. 0.  0. 0.
0.70710678 0.   Eg

 0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  -0.70710678 0.  0. 0.  0. 0.  0. 0.
0.70710678 0.

 0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  -.70710678
0.  0. 0.

*0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  .70710678
0.  0. 0.   T2g

~




On Fri, Mar 27, 2020 at 9:22 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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       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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