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

[Wasim Raja Mondal]

Dear Expert,
                       Here if anybody have experience with electronic
structure calculation of V2O3 corundum structure, please let me know.

Thanks
wasim

On Sat, Apr 4, 2020 at 5:13 PM Wasim Raja Mondal <wasimr.mondal at gmail.com>
wrote:

> 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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>
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