[Q-e-developers] Kwee finite size correction

Mark A. Watson mark at seas.harvard.edu
Thu Apr 29 22:57:55 CEST 2010


Hello,
We are postdoctoral researchers in the Aspuru-Guzik group at Harvard University.
We would like to run Kwee etal's finite-size correction (PRL 100,
126404 (2008)), which is available in espresso 4.1.1
Our system is a molecular crystal made from C6H4I2
(para-diiodobenzene) molecules.

But we cannot find any information in the manuals to explain how to
run such a job.
Please can you help us to prepare the PWSCF input files, or provide
documentation for your implementation of the Kwee correction.

Many thanks,
Mark



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