[Pw_forum] hello, I have a error message about Fermi surface by xcrysden ?

[Eyvaz Isaev]

Dear Miguel,

Can you please send me an example of output file with
additional "several k-points" from nscf. Then I can
try fix the problem.

Bests,
Eyvaz.

--- Miguel Marti�nez <miguel.martinez at ehu.es> wrote:

> Dear colleagues,
> 
> I have found that, sometimes, when calculating Fermi
> surfaces using Eyvaz's 
> code, the nscf run adds several kpoints to the
> output. This would not 
> invalidate the results, but the bxsf would be
> unreadable in xcrysden. I've 
> used two workarounds:
> 
> 1) Perform the nscf run with nosym=.true.
> 2) Delete the excess k-points (the first ones seem
> to be correct)
> 
> So far I've seen this happen in a P6/mmm Be-Li alloy
> and in Fddd Gallium. 
> As Bing-Hong Chen already has the bxsf, I'd work out
> how many points should 
> there be (kx*ky*kz) and then use any decent text
> editor to delete the 
> hundreds of excess lines.
> 
> 
> -- 
> ----------------------------------------
> Miguel Mart�nez Canales
>     Dto. F�sica de la Materia Condensada
>     UPV/EHU
>     Facultad de Ciencia y Tecnolog�a
>     Apdo. 644
>     48080 Bilbao (Spain)
> Fax:  +34 94 601 3500
> Tlf:  +34 94 601 5326
> ----------------------------------------
> 
>   "If you have an apple and I have an apple and
>   we exchange these apples then you and I will
>   still each have one apple. But if you have an
>   idea and I have an idea and we exchange these
>   ideas, then each of us will have two ideas."
> 
>   George Bernard Shaw
> 
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-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
IFM, Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com


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