large system test example available?

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pierrecarrier
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large system test example available?

Post by pierrecarrier »

Are there any example input files available somewhere on the web that contain, say, 100's of atoms, and that are specifically for Qbox? Any crystal structure file, similar to the "test.i" files in the /test/ directory, that are significantly large with some pseudopotential.xml files attached to it would be great. I've already run succesfully the small test silicon cluster examples provided in the ./qbox-1.56.2/test/ directory, but they are too small for real life simulations and performance tests. I could use the list of pseudopotentials (species.xml) available here:

http://fpmd.ucdavis.edu/potentials/

thank you,
Pierre (pcarrier@cray.com)
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