[Pw_forum] Prolems with tetrahedra method

[yumin qian]

Dear   Eyvaz Isaev
         Thank you for your reply, it is very kind of you,
 2>    When I use the kvecs_FS.x to generate the k-points for the nscf
calculation, the output return :

>     from tetrahedra : error #         1
>     cannot remap grid on k-point list

I can not understand this, because kvecs_FS is not related  with any
program, in particular,  to tetrahedra, who complains.


what I mean is when I use the kvec_FS.x to generate the k-points and add the
k-points to the the input file for the nscf calculation
 I run the pw.x  the output give

>     from tetrahedra : error #         1
>     cannot remap grid on k-point list

For example, to calculate electron-phonon coupling coefficient, for isolated
systems, etc., etc.,

There are so many case that you can't use tetrahedra method, or can you tell
me for which case that the tetrehedra method can be used safely?.

Thank you.


2011/4/18 Eyvaz Isaev <eyvaz_isaev at yahoo.com>

>  Hi,
>
>  ------------------------------
> *From:* yumin qian <yuminqian at gmail.com>
> * *
> 1>I can not calculated projected density of state (PDOS) with projwfc.x .
>
>  >     from projwfc : error #       239
> >    reading inputpp namelist
>
> Something is wrong in your inputpp file. Please check it carefully. In PDOS
> calculations tetrahedra is not implemented/allowed.
>
>  2>    When I use the kvecs_FS.x to generate the k-points for the nscf
> calculation, the output return :
>
> >     from tetrahedra : error #         1
> >     cannot remap grid on k-point list
>
> I can not understand this, because kvecs_FS is not related  with any
> program, in particular,  to tetrahedra, who complains.
>
>  >I find that not all of the generated k-points are within the first
> Brillouin zone,  is there any one tell >me what is the problem?
>
> These k-vectors are distributed over the full BZ, not  only in the first
> BZ.
>
>  >another quesiton, I think that tetrahedra method can not be used in
> every case in PWSCF, except >for the force calculation that tetrahedra
> method may cause prolems, who can tell me, where we >can not use tetrahedra
> method
>
> For example, to calculate electron-phonon coupling coefficient, for
> isolated systems, etc., etc.,
>
> Bests,
> Eyvaz.
>  -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
> Sweden
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia,
> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
>
>
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>
>


-- 
Best Regards
Sincerely Y. M. Qian (钱玉敏)
Laboratory of Condensed Matter Theory and Materials Computation
Institute of Physics(IOP), Chinese Academy of Sciences(CAS)
Tel:        + 8610 8264 9827
E-Mail:    yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com>
P.O.Box 603   Beijing 100190
China
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