[Q-e-developers] wrong information on pseudopotential archive

[Paolo Giannozzi]

On Thu, 2014-10-02 at 17:03 +0000, Ahmed, Towfiq wrote:

> I have noticed that there are no fully relativistic pseudopotentials
> in QE archive.

go to http://www.quantum-espresso.org/pseudopotentials/, select in
"Other Options" "Full Relativistic". There are a few.

> Instead couple of them are claimed to be scalar relativistic (e.g.,
> Pb.pbe-d-hgh.UPF and Pb.pbe-hgh.UPF) but in reality we found them 
> non relativistic when we checked them.

scalar-relativistic and non-relativistic pseudopotentials have exactly
the same format, so the only way to distinguish them is to have access
to the generation procedure. I didn't check what the original paper
says, but I would be very surprised to learn that the pseudopotential
for such a heavy element like Pb was generated from a nonrelativistic
atomic calculation. What is your reason to think so?

> We believe, Pseudopotential experts in your QE Group can easily and
> more reliably generate few more (fully) relativistic PP in the
> archive.

your belief is not based on solid grounds. Generating pseudpotentials
is seldom easy, generating fully relativistic ones even less so. Even
simply updating the database requires a significant amount of time.

-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222