[CPMD-list] Kohn-Sham energies

Ermin Catic catic at fy.chalmers.se
Wed Feb 26 13:13:53 CET 2003


Hello,

I am trying to calculate Kohn-Sham energies for a negatively charged 
system of 6 water molecules and one halogen atom. The values I get for all
empty states and some of the filled states end with NC. Does this mean
they are not converged and if so what can I do to improve the accuracy of
those values.

Thank you for your help

Ermin Catic




More information about the CPMD-list mailing list