[Wien] (no subject)

[Jyoti Krishna]

Dear Prof. Blaha,

I have calculated Fermi surface by copying case.outputso file to
case.output1up . However, I see a part of Fermi surface at Gamma point
which shouldn't be there as per bandstructure. When I generate a dense
k-mesh through Xcrysden, I see that it adds inversion symmetry. Should I
generate k-mesh through Wien2k command and do the rest by Xcrysden ?

Jyoti Krishna
Research Scholar
Department of Physics
Indian Institute of Technology Roorkee,
Roorkee,
Uttrakhand.


On Thu, Jun 23, 2016 at 12:43 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> What errors ???
>
> I just tried it and it works.
>
> For spin-pol. case You may have to copy case.outputso to case.output1up
>
>
> On 06/22/2016 07:23 PM, Jyoti Krishna wrote:
>
>> Hello Prof. Blaha ,
>>
>> Could you please suggest me that in Wien2k, how can I get Fermi surface
>> plot in Xcrysden by taking spin-orbit (SO) and ORB into consideration?
>>
>> As read from the previous archives, I had done Fermi surface plot for
>> GGA+U+SO  by  first doing cp case.outputso case.output1 .
>> But, its still showing erroneous results. Is there any other method?
>>
>> Thanks
>>
>> Jyoti Krishna
>> Research Scholar
>> Department of Physics
>> Indian Institute of Technology Roorkee,
>> Roorkee,
>> Uttrakhand.
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160623/e3b64396/attachment.html>