On Dec 16, 2011, at 13:37 , Martin Andersson wrote: > from init_london : error # 1 > atom Ba not found
try to replace in line 199 of Modules/mm_dispersion.f90 : i = atomic_number ( atom_label ( ilab ) ) with i = atomic_number ( TRIM(atom_label ( ilab )) ) If it doesn't, work, you have to print atom_label(ilab) and to go inside routine 'atomic_number' (it is in flib/ and figure out what happens (it is very simple to understand what it does) Paolo --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
