[Pw_forum] Changing Kinetic Energy cut-off

[Lorenzo Paulatto]

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
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