Dear users,

I will try to explain the problem more in detail.

When you use METAGGA you obtain a list of energies for each metagga
functional in your output.

ADF crashes (stops) if you perform a calculation using METAGGA with 1 (or 0)
iteration in SCF cycle. (Why???) (PROBLEM 1)

There is a problem with SLATERDETERMINANTS. If you use this key, then
automatically the number of iterations becomes equal to zero (ADF does not
take account the subkey iterations in SCF block. You obtain the same result
if you specify iterations 5 or if you specify iterations 2).

Now, if you try to use SLATERDETERMINANTS and METAGGA at the same time, ADF
works (does not stop), but you do not obtain the list of energeis for each
metagga functional in your output (you only obtain the energy for the gga
functional that you have specified in your input, as in a normal
calculation). (PROBLEM 2)

Are there solutions for these two problems? Are these problem related?

Regards,

Juan
Received on 2004-05-12 19:42:34