[Q-e-developers] pseudopotentials for technetium

[Paolo Giannozzi]

On May 5, 2011, at 15:35 , vborisov at mpi-halle.mpg.de wrote:

> For one of our current research projects we need to perform
> self-consistent calculations of systems with technetium using
> Quantum Espresso. Since there are no pseudopotentials for
> Tc available on the official site of QE, I would like to ask you
> about whether you can give us these pseudopotentials or not.

I have never heard of anybody performing calculations with
QE on Tc. Follow the general advice given here:
    http://www.quantum-espresso.org/pseudo-notes.php
look into the Cornell site, http://charter.cnf.cornell.edu/:
there are (tomy surprise) several pseudopotentials for Tc.
At least a few of these should be convertible to the format
used by QE

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