[Pw_forum] Hg pseudopotential Conversion problem

[Paolo Giannozzi]

On Aug 5, 2010, at 22:35 , joaquin peralta wrote:

> read_fhi: error reading core charge

have a look at upftools/fhi2upf.f90, line 163:

   DO i=1,mesh
### the error occurs here:
      READ(iunps,*,end=10, err=20) r, rho_atc_(i), drhoc, d2rhoc
###
      IF ( abs( r - comp(0)%grid(i) ) > 1.d-6 ) THEN
         WRITE(6,'("read_fhi: radial grid for core charge? stopping")')
         STOP
      ENDIF
   ENDDO
   nlcc_ = .true.
   !     ----------------------------------------------------------
   WRITE (6,'(a)') 'Pseudopotential with NLCC successfully read'
   !     ----------------------------------------------------------
   RETURN
10 CONTINUE
   !     ----------------------------------------------------------
   WRITE (6,'(a)') 'Pseudopotential without NLCC successfully read'
   !     ----------------------------------------------------------
   RETURN
   !
20 WRITE(6,'("read_fhi: error reading core charge")')

the format of the core charge is not what it is expected. If you know  
what
the correct format is, please let us know.

P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222