[Wien] Forces using Tetra

David Tompsett dat36 at cam.ac.uk
Thu Jul 28 11:55:27 CEST 2011


Dear All,

I have a question about the forces obtained when using TETRA in metallic
systems. I read in the 1994 Blochl paper that the Blochl Tetra method is not
variational with respect to partial occupancies. Does this mean that the
total energy from Tetra is not smoothly variational wrt. to partial
occupancies?

Therefore, can I trust the calculated forces in a metallic system?

Can I use the total energy from Tetra for metals reliably?

Many thanks for any help,
David Tompsett.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110728/e8d09646/attachment.htm>


More information about the Wien mailing list