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: [email protected] [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
