[Pw_forum] pw2casino difficulty

[Paolo Giannozzi]

On Aug 18, 2008, at 21:36 , lshulenburger at ciw.edu wrote:

> 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)))

na = atom number
nt = atom type
atm(nt) = atom name
TRIM(atm(nt)) = atom name without trailing spaces
atomic_number(TRIM(atm(nt))) = atomic number for atom of a given name

For some reason, the atom name is "01" and function atomic_number
complains

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