[Q-e-developers] New GBRV ultrasoft pseudopotentials

[Lorenzo Paulatto]

Dear developers,
I casually stumbled on a new pre-print from the Vanderbilt group, 
describing a new complete database of Ultrasoft pseudopotentials. Abstract:
/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. //
/<http://arxiv.org/abs/1305.5973>

The open-source pseudopotentials database is available, in the QE UPF 
format at <http://www.physics.rutgers.edu/gbrv/>.

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).

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.

best regards


-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

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