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 -- ################################ Derek Stewart, Ph. D. Senior Research Associate NNIN Computation Liaison ** New Webpage ** http://sites.google.com/site/dft4nano/ 250 Duffield Hall Cornell Nanoscale Facility (CNF) Ithaca, NY 14853 stewart (at) cnf.cornell.edu (607) 255-2856
