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* WELCOME TO SIESTA *
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SystemName: descriptive name of the system
SystemLabel: nickname of the system to name output files
SystemLabel Si (After a successful run, you should have files like
Si.DM : Density matrix
Si.XV: Final positions and velocities
Si.bands: Electronic band structure
Si.DOS: Total density of states ...and many more, depending on your requests)
NumberOfAtoms: 2 #number of atoms in the simulation box NumberOfSpecies: 1 #number of different atomic species
#ChemicalSpeciesLabel: specify the different chemical species
%block ChemicalSpeciesLabel
1 14 Si # index, atomic weight, Si.psf
2 42 Mo # index, atomic weight, Mo.psf
%endblock ChemicalSpeciesLabel
Functionals and authors:
Basis-size: PAO.BasisSize: SZ
DZ
SZP
DZP
K-sampling: Monkhorst-Pack
Real space grid is used to calculate the 3 center integrals
grid points
orbital
Forces are more affected than energy
Important for very precise relaxations and phonon calculations
Solution: MeshCutOff
Convergence rarely achievable under 200 Ry
In case of spin-orbit interaction > 1000 Ry
[path_to_siesta]/siesta < myinput.fdf > myoutput
Your mission, should you choose to accept it...
Your mission, should you choose to accept it...
Study the convergence of the structural and electronic properties of a metal with respect the first Brillouin zone sampling
Your mission, should you choose to accept it...
Figure out the Fermi velocity for graphene!