[Wien] (no subject)

[Peter Blaha]

You cannot do so calculations in xcrysden.

For the FS you use ONLY the last step in xcrysden, everything else you 
do previously by hand.

On 06/23/2016 09:47 AM, Jyoti Krishna wrote:
> 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 <mailto: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.
>
>
>
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>     --
>
>                                            P.Blaha
>     --------------------------------------------------------------------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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-- 

                                       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
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