[Pw_forum] Prolems with tetrahedra method

[Eyvaz Isaev]

From: yumin qian <yuminqian at gmail.com>

 
>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   
 
>     fro/m tetrahedra : error #         1
>     cannot remap grid on k-point list 

 
Please submit your input file.


>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?.
 
For total DOS calculations.

Bests,
Eyvaz.


 
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 
P.O.Box 603   Beijing 100190
China 
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