[Pw_forum] cp.x and UPF

[Paolo Giannozzi]

On Apr 1, 2009, at 21:16 , Carlo Nervi wrote:

> However, when I try to use cp.x for MD the following message appears:
>
>  Reading pseudopotential for specie #  1 from file :
>    /opt/QE/pseudo/H.pbe-rrkjus.UPF
>    file type is  0: Old CPV NC PP

$ grep 'file type is' */*f90
(found in CPV/read_pseudo.f90)

$ vi CPV/read_pseudo.f90
...
           info = check_file_type( is )
           SELECT CASE (info)
           CASE (0)
              WRITE( stdout,"(3X,'file type is ',I2,': Old CPV NC  
PP')") info
...

let us look into check_file_type:

   !  0   file is unknown (guess: old CPV norm-conserving format)
...
   ! 20   file is UPF

So we get 0 instead of the correct code 20, set here:

   OPEN( UNIT = pseudounit, FILE = TRIM(filename), STATUS = 'OLD' )
   header_loop: do while (ios == 0)
     read ( pseudounit, *, iostat = ios, err = 200) dummy
     if (matches ("<PP_HEADER>", dummy) ) then
       info = 20
       exit header_loop

So <PP_HEADER> is not found in the upf file. Is it there or not?

P.
---
Paolo Giannozzi, Democritos and University of Udine, Italy