PLUMED/FHI-aims micro tutorial

Data pubblicazione: Aug 29, 2012 12:21:55 PM

Hi all, 

me and Luca M. Ghiringhelli(see his webpage here) assembled a micro tutorial to use FHI-aims together with PLUMED in occasion of FHI-aims Developers’ and Users’ Meeting, Organized by Fritz Haber Institute, CECAM-mm1p, and CECAM-SCM, at the Free University Berlin, Berlin, Germany August 28 - August 31, 2012.

FHI-aims is an ab-initio/DFT code that enables to run MD and scales pretty well on big machines (one of the few codes).

Below you can find a small introduction to free energy calculation that I delivered at FHIaims meeting. 

Moreover you can find a pdf of the tutorial and a tar.gz directory with the exercises (remember, you should adapt it to your specific installation of FHI-aims).

It comes into two flavours, a standard one (input_folders.tar.gz) and another one which is performed with LDA. In both cases the results are poor since the main target was to fit everything in a 3 hours tutorial, so if you want to produce results that your boss could trust, use a stricter convergence, a smaller timestep, a better basis set and a better functional and....a big machine!

Hope you enjoy it.

D