[Wien] Problem for the bandstructure with PBE+SOC

[Anupriya Nyayban]

Dear experts and users,

I have attached the file for te bandstructure below.

Any suggestion is highly appreciated!!

On Sat, 5 Jun 2021 at 13:45, Anupriya Nyayban <mamaniphy at gmail.com> wrote:

> Dear experts and users,
>
> I have attached the file for te bandstructure below.
>
> Any suggestion is highly appreciated!!
>
> On Sat, 5 Jun 2021 at 13:42, Anupriya Nyayban <mamaniphy at gmail.com> wrote:
>
>> Dear experts and users,
>>
>> I have calculated the bandstructure of RbSnI3 (Pnma space group) with PBE
>> successfully from wien2k 19.1. I have followed steps below to calculate the
>> bandstructure with PBE+SOC (in a seperate directory):
>> 1) Initialization has been done in batch mode (with init_lapw)
>> 2) run_lapw -p
>> 3) save_lapw case_nrel
>> 4) init_so_lapw (Non polarised, RLO is not added)
>> 5) run_lapw -p -so
>> 6) generated the file case.klist_band (from xcrysden and the direction is
>> ΓXSYΓZURTZ).
>> 7) x lapw1 -band -p
>> 8) x lapw2 -band -qtl -p -so
>> 9) Fermi energy is set  in case.insp (from case.scf2)
>> 10) x spaghetti -p -so
>> The steps from 2 to 10 are done from terminal and all steps are run
>> without error but the bandstructure looks weird. I am unable to find whats
>> going wrong.
>>
>>
>>
>>
>>
>> --
>> With regards
>> Anupriya Nyayban
>> Ph.D. Scholar
>> Department of Physics
>> NIT Silchar
>>
>
>
> --
> With regards
> Anupriya Nyayban
> Ph.D. Scholar
> Department of Physics
> NIT Silchar
>


-- 
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210605/69b4b4a0/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1rbsni3_socpbe_11zon(1).jpeg.zip
Type: application/zip
Size: 17778 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210605/69b4b4a0/attachment.zip>