Dear wien2k users,
Can we reliable in the total energy from GGA+U calculations to obtain
the formation energies?
With regards,
--
Rolando L. Mamani
Universidade de S?o Paulo
S?o Paulo-SP, Brasil.
This message was sent using
at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-- next part --
An HTML attachment was scrubbed...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121213/b293e575/attachment.htm
Dear users,
I am running iterative diagonalization calculations on very big slab
at a shared user computational facility. At the end of each run (the
max runtime is 48 hours) , I delete the scratch directory (whether or
not the job is converged). When I re-start the run, I create a new
scratch
I don't know how many cycles you get in 48 h.
Usually one can use iter.diag without restarting it for quite some time.
I usually restart it (i.e. making a full diagonalization) only once in a normal
scf-cycle (usually after the first big changes are over), an in a structural
optimization also
4 matches
Mail list logo