Siesta.Si-vac.d

Description:

This is a test example for Siesta-pARTn, the famous silicon vacancy. The DFT parameters are not optimized, and the calculation might randomly crash.

The file artn.lua is the lua script which calls pARTn at the siesta.MOVE hook point. The main siesta input file is in.fdf.

Before running this test you should copy libartn_lua.so into this directory:

cp -s ../ENGINES/Siesta/libartn_lua.so .

or make sure that Lua knows where to look for it.

The script run.sh gives an idea of how the calculation is launched, it is probably different for your compilation.

This was tested only with siesta-v4.1.5, and siesta-v5.4.0.