>> 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
Thanks, This leads me to one mistake I have made and a question. When I wrote the error message Atom 01 not found I should have written Atom O1 not found. The calculation I was working on is for antiferromagnetic FeO and I used as species labels O1, Fe1 and Fe2. Looking at the atomic_number function I can't tell i fit can handle these labels (which I believe are necessary on Fe to break the spin degeneracy). However I notice that oxygen is listed in the table of atomic symbols as ' O' does this mean that I need to somehow include a space in my species label? Luke Shulenburger (lshulenburger at ciw.edu) Geophysical Laboratory Carnegie Institute of Washington
