[Q-e-developers] HGH + PWSCF?

[Paolo Giannozzi]

On Apr 10, 2010, at 17:40 , David Vanderbilt wrote:

> One last question: I don't suppose there is, by any chance, an
> archive of the input data files used to generate the potentials
> available at http://www.quantum-espresso.org/pseudo.php ?
> We are aware of the input datafiles available in the distribution
> at espresso-*.*/atomic_doc/pseudo_library/* but these seem to
> provide less coverage of the periodic table.

less coverage, but more consistent and reliable. The PPs in the
table come from many different sources in different times. For
many of them the data used in the generation is available in the
header of the *UPF file or in the accompanying *.info file. For
many others, part of the data is available, part has to be guessed.
For some, nobody knows any longer.

Paolo
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222