[Pw_forum] Prolems with tetrahedra method

[yumin qian]

Dear PWscf user
        I met several prolems for the calculation of Projected density of
state and Ferim surface, for the first step of scf calcualtion I use the
tetrahedra method,
  then

1>I can not calculated projected density of state (PDOS) with projwfc.x .
      It always the same error :

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from projwfc : error #       239
     reading inputpp namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...


  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
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...

    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?

3>  I contiune my nscf calcualtion with  tetrahedra method to plot the band
structure along high symmetry lines but there is not prolem, I check all the
k-point are within
    first Brillouin zone.


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

 Thank you


-- 
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110418/c36ed5a2/attachment.htm