Lattice Constant and bulk modulus

Material Properties
,
1

How can I compute lattice constant and bulk modulus with SIESTA?

2

To learn how to compute the lattice constant, bulk modulus and equilibrium energies with in Siesta you can take a look at one of the self-explained SIESTA tutorials collected in Prof. Javier Junquera’s web page,

http://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Hands-on-session.html

http://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Full-STO/Full-STO.html

SIMUNE has also developed a set of SIESTA tutorials to guide the user during the learning process of the SIESTA code. The calculation of lattice constant and bulk modulus is detailed in T5 - Optimization of material properties - Equilibrium bulk structure that can be downloaded from here