[Pw_forum] Prolems with tetrahedra method

Eyvaz Isaev eyvaz_isaev at yahoo.com
Mon Apr 18 11:58:58 CEST 2011



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., 


Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
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