Dear ADF-users:

When Metagga key is used a list of energies (calculated post-SCF) for
each xc potencial is shown. In this list it also appears the energy for
the xc potential that has been used during the SCF cycle. I have used
PW91 and I have checked that the Total Bonding Energy and the energy for
PW91 in the metagga list are different (the difference between this two
values is about 0.2 eV). It happens the same with other functionals.
What is the origin of this difference? Is it a bug?

Thanks in advance.
Received on 2004-09-08 19:40:36