[Pw_forum] small bug zmesh=0

Paolo Giannozzi giannozz at nest.sns.it
Wed Sep 20 15:52:49 CEST 2006

On Sep 19, 2006, at 23:23 , Fernando A Reboredo wrote:

> I found a problem in PP/pw2casino

only one ? not bad for a piece of code that was last tested two years
ago. It has been updated several times since then.

> WRITE(io,'(i6,3f20.14)') INT(zmesh(ityp(na))), (alat*tau(j,na),j=1,3)
> Is supposed to write the atomic number  Z of the atom "na".

not a good idea anyway: zmesh is a parameter defining the atomic
radial grid, which happens to be traditionally equal to Z. It is however
not necessarily so, and not always defined or available. Unfortunately,
Z is written nowhere in pseudopotential files.

> The quit fix for me has been to change pw2casino in the following way
> [...] Please let me know if there is another way to fix this.

the best you can do is the following. Define

   integer, external:: atomic_number
   integer :: at_num


   DO na = 1, nat
      nt = ityp(na)
      at_num = atomic_number(TRIM(atm(nt)))
      WRITE(io,'(i6,3f20.14)') at_num, (alat*tau(j,na),j=1,3)

if atm(nt) happens to be the symbol of an element, you will get Z.


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