[Pw_forum] Changing Kinetic Energy cut-off

[Elliot Menkah]

Hello Everyone,
How does or to what extent does changing your ecut along with ecutrho
affect evaluation of results from computations?
For instance if you used 60Ry to compute 'delta H' for reactants and you
use 40Ry to compute 'delta H' for products.

Reduction to 40 Ry was because some jobs with 60 Ry took too long a time
only not to converge even after 100 iterations.

Thank you.

Kind Regards,
Elliot

-- 
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana

Tel: +233 243-055-717

Alt Email: elliotsmenkah at gmail.com
           elliotsmenkah at hotmail.com