Siesta.SiO_strand.d

Description

Insertion of O atom into Si surface, from the adsorbed “strand” position.

The DFT parameters are not optimized.

The main siesta input file is in.fdf, it specifies the Lua type of run, and the lua script filename:

MD.TypeOfRun   Lua
Lua.script     artn.lua

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

Run the calculation with:

mpirun siesta < in.fdf

This was tested with siesta-v5.4.0