[Pw_forum] discrepancies in tests
giannozz at democritos.it
Tue Aug 30 14:59:52 CEST 2011
On Aug 20, 2011, at 3:05 , Jose Luis Gordillo Ruiz wrote:
> I always got discrepancies in lda+U_force, lda+U_gamma,
> noncolin-constrain_total and relax2-bfgs_ndim3 and relax2.
> Additionally, intel and pathscale produce discrepancies in
> any suggestions?
if they are small, ignore them. The tests you mention yield
very easily minor differences between different machines
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
More information about the users