The Vienna Ab initio Simulation package and the Munich Spin-Polarized Relativistic Korringa-Kohn-Rostoker package use different approaches to calculate the ground state energy of a structure. Even without an ionic relaxation, it is important to perform an electronic relaxation before calculating some of its properties, such as its exchange-correlation energies. Thus, before calculating these values, we can compare the experimentally known properties with the computational results to validate the model.

The automatic generation of input files is particularly important when we are performing tens to hundreds or even thousands of calculations. An automation of the disorder on the local Si/Ge of the half-heusler Fe\(_2\)MnSi in the Munich Korringa-Kohn-Rostoker Package can be expressed as:

SPRPATH=/home/miguelangelooscardoso

ele_1=Si
ele_2=Ge

for i in {1..9..1}
do
k=$(( 10 - $i ))

conc_2=`echo "0.1 * $i" | bc`
conc_1=`echo "0.1 * $k" | bc`

A fast ab initio calculation with the LDA and GGA functionals was performed with a mesh grid 5 × 5 × 5 and a cut-off energy of 350 eV on bcc iron, fcc nickel and hcp cobalt as you can see in the following images.

The determination of the lattice parameter that minimizes the ground state energy can be done using the Birch-Murnaghan isothermal equation of state. Several computational studies have been done over the years on three of the most common ferromagnetic metals compared to their experimental properties. There is no better place to start than with a widely studied subject before moving on to more complex materials. Thus, the LDA and GGA functionals were used to estimate the volume modulus and the equilibrium volume/energy of iron, nickel and cobalt.