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