[Pw_forum] Ask question?

wang yanchao wyanchao at gmail.com
Tue Oct 16 12:24:19 CEST 2007

Dear users.
     I want to mix the pseudopotential used the  virtual.x . but  it can't
finish.I read the  code of virtual.f90 in the uptools,then I  think the
codes which is related  with the problem  is following

       if (mesh(1).ne.mesh(2) ) then
          interpolate = .true.
      end if
     capel = 0.d0
   do i=1,upf_mesh
     capel = capel + abs(r(i,1)-r(i,2)) + abs(rab(i,1)-rab(i,2))
  end do
  if (capel.gt.1.d-6) then
     write (*,*) " pseudopotentials have different mesh "
     interpolate = .true.
  end if
  write (*,*) "INTERPOLATE =", interpolate
  if (interpolate) call errore ("virtual", &
                  "grid interpolation is not working yet",1)


       If mesh(1) isn't equal mesh(2) ,the value of interpolate is set  to
True. if  interpolate =true, the error must  happen. This seem showed  that
two pseudopotentials can't  mix  if they have different mesh grid. But the
message of error which "grid interpolation is not working yet"  seems
indicates that a subroutine which is used to interpolate should be called
before the error. So I am  confused. If someone know how to deal with it ,
Please tell me.Thanks a lot!

Yanchao Wang
National lab of Superhard Materials,JiLin Univ.Changchun 130012,P.R.China
Email:wyanchao at gmail.com
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