On Sunday, July 05, 2015 10:22:17 PM Elliot Menkah wrote: > For instance if you used 60Ry to compute 'delta H' for reactants and you > use 40Ry to compute 'delta H' for products. >
Dear Elliott, I do not understand too well what you mean. If you have a system that converges at 40Ry but not at 60Ry this almost surely indicates that the pseudopotential has a ghost state. I would recommend that you contact the author of the pseudopotential giving him/her all the necessary information to reproduce the problem. kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
