[Pw_forum] pw2casino difficulty

[lshulenburger at ciw.edu]

Hello,

I am having difficulty with the version of pw2casino that is included in
the 4.0.1 distribution of quantum espresso.  Whenever I attempt to run
this utility I get an error message from each node stating:

Atom 01 not found

And then the program exits.  Looking at the source I see that at line 284
of pw2casino.f90 the program is attempting to write out information about
the atoms used in the calculation.  I do not need this information, so I
simply commented out the next five lines:

!  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)
!  ENDDO

and the utility runs without issue.  I am not particularly familiar with
the code base of pwscf and as such am not sure whether this is a trivial
problem to fix or even whether it is due to some error in the way I am
using the code.  Has anyone else experienced this issue?

Luke Shulenburger
(lshulenburger at ciw.edu)