[Pw_forum] heavier elements with empirical dispersion don't work

[Paolo Giannozzi]

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