[QE-users] PDOS for isolated gas molecule

[LEUNG Clarence]

Dear QE users,

When I calculate the PDOS for isolated gas molecule by projwfc.x , it stop with an error :

     Calling pprojwave ....

  Problem Sizes
  natomwfc =            2
  nbnd     =           24
  nkstot   =          128
  npwx     =         6346
  nkb      =            4



 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  blk2cyc_zredist (1):
      nb less than the number of proc
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

AFAIK, I should increase the nbnd in scf and nscf, right? But I wonder that is the nbnd will affect the final PDOS of H2 ?

Thanks a lot
Clarence
City University of Hong Kong

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