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Dear developers,<br>
I casually stumbled on a new pre-print from the Vanderbilt group,
describing a new complete database of Ultrasoft pseudopotentials.
Abstract: <br>
<i>The increasing use of high-throughput density-functional theory
(DFT)
calculations in the computational design and optimization of
materials requires
the availability of a comprehensive set of soft and transferable
pseudopotentials. Here we present design criteria and testing
results for a new
open-source "GBRV" ultrasoft pseudopotential library that has been
optimized
for use in high-throughput DFT calculations. We benchmark the GBRV
potentials,
as well as two other pseudopotential sets available in the
literature, to
all-electron calculations in order to validate their accuracy. The
results
allow us to draw conclusions about the accuracy of modern
pseudopotentials in a
variety of chemical environments.
</i><i><br>
</i><a class="moz-txt-link-rfc2396E" href="http://arxiv.org/abs/1305.5973"><http://arxiv.org/abs/1305.5973></a><br>
<br>
The open-source pseudopotentials database is available, in the QE
UPF format at <a class="moz-txt-link-rfc2396E" href="http://www.physics.rutgers.edu/gbrv/"><http://www.physics.rutgers.edu/gbrv/></a>.<br>
<br>
As the request for well-tested pseudopotentials is one of the most
common in the mailing lists, I hope to do something appropriate by
publicizing this new database (I am no linked to GBRV in any way).<br>
<br>
For each USPP there is also a PAW dataset, but only in the abinit
format. If someone has any experience with that, it would be nice to
convert them to the UPF format. I'm available to give all the
possible help with the QE format.<br>
<br>
best regards<br>
<br>
<br>
<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: <a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a>
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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