On Thursday 16 February 2006 20:51, Eduardo Ariel Menendez P wrote: > Then I have a significant difference in the pressure of 29 kbar > with pw vs -100 GPa with CP.
you are not the first who claims that CP and PW yield different results for the same system. I have heard many such claims in the past, and almost all of them turned out to be fake: the comparison was not correct. You will have better chances to be taken seriously :-) if you find a simpler system, calculated with as little options as possible, showing a difference. If there is really one, it will show up in a simple system as well. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
