[Pw_forum] Development of a Pseudopotential Database and a community call for pseudopotentials

[Derek Stewart]

Hi everyone,

I am happy to announce that the National Nanotechnology Infrastructure 
Network (NNIN) is currently developing a Virtual Vault for 
Pseudopotentials.  This will provide a centralized searchable database 
of pseudopotentials from a wide range of codes, links to tools to 
convert between formats, and also references to publications where those 
potentials were used.  I am also working on developing scripts that will 
also provide automatic metrics for pseudopotentials (i.e. predicted 
lattice constants, bulk modulus, energy cut-off, etc).  

I have participated in the Quantum Espresso mailing list for a long time 
and I have always been impressed by the strong sense of community and 
the support provided to new and experienced users.  One thing I know we 
have all encountered is the need to track down or generate a new 
pseudopotential when we move to a new material.  After finding one, a 
great deal of time can also be spent on determining whether we can 
actually trust the pseudopotential.  Pseudopotential requests come up 
quite often on the QE mailing list.  I am hopeful that the Virtual Vault 
will provide a resource that can help address this need in the 
community, direct new users to previous research, and help accelerate 
our research.

However, in order to make this effort a success, it is essential to have 
a comprehensive database of pseudopotentials.  For this, I am asking for 
your help and contributions. 

If you have developed a pseudopotential for Quantum Espresso that is not 
currently listed in QE periodic table (http://www.pwscf.org/pseudo.php), 
please send it to me along with any details you have on it.  Also, 
please let me know if you have used it in a publication.

In addition, if anyone is interested in taking an active part in this 
effort (I know there are several pseudopotential experts in the QE 
community), please let me know.

To learn more about the project, please see:
http://www.nnin.org/nnin_comp_psp_vault.html
 
I will also let everyone know when the pseudopotential database is online.

Thanks and I look forward to hearing from you!

Derek Stewart
   

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Derek Stewart, Ph. D.
Senior Research Associate
NNIN Computation Liaison 
** New Webpage **
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250 Duffield Hall
Cornell Nanoscale Facility (CNF)
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stewart (at) cnf.cornell.edu
(607) 255-2856