[Pw_forum] cpmd2upf.f90 file

Dariusz Chrobak dchrobak at us.edu.pl
Tue May 4 11:01:26 CEST 2004


Dear PWSCF users and developers,

I have a problem with pseudopotential transformation from cpmd format to 
upf one.
The following information appears  during transformation:

... some &FIELD card missing ...

but after small modification of the cpmd2upf.f90 file :

(from line number 154)
else if (matches ("&NLCC", trim(line)) ) then
          found=found+1       <---- added line
     nlcc_ = .true.
     read (iunps, '(a)') line
     if (.not. matches ("NUMERIC", trim(line)) ) &
          call errore('read_cpmd','core-correction not allowed',1)
     read(iunps, *) mesh_
     allocate (rho_atc_(mesh_))
     read(iunps, * ) (r_(i), rho_atc_(i), i=1,mesh_)

compiled program seems to work well.

What do you think about  this change?

Best regards Dariusz Chrobak



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