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
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@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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