1Example basis optimization for the water molecule, with Harris energy
2monitoring for self-consistency
3
4Global soft-confinement parameters.
5
6TEMPLATE and VARS define the optimization problem. Be careful to match
7the names that you use in the TEMPLATE (without leading '$') with
8those in the VARS file. DO NOT leave any line blank in VARS (not even
9at the end).
10
11Look in PARAMS to set the appropriate values of the parameters which
12influence the Simplex process (it uses a two-level approach, with
13amoeba-like iterations followed by periodic restarts with new
14simplex hyper-tetrahedra of progressively smaller sizes. The stopping
15criteria are a fractional energy tolerance (compared to the differences
16between the highest and lowest energies of the vertices) and a minimum
17fractional size for the hyper-tetrahedron.
18
19The run_script.sh script simply drives Siesta to perform the calculations.
20You need at least siesta-2.5.29.
21
22To run the optimization, simple execute ../../simplex from this
23directory.
24
25(You might want to put all this in a queuing-system script...)
26