Dear Siesta people,
I'm trying to obtain the phonons dispersion curves for lead.
I have obtained a good bulk modulus with:
NumberOfAtoms 1
NumberOfSpecies 1
LatticeConstant $a Bohr
%block LatticeVectors
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
%endblock LatticeVectors
AtomicCoordinatesFormat ScaledCartesian
PAO.BasisSize DZP
%block kgrid_Monkhorst_Pack
12 0 0 0.0
0 12 0 0.0
0 0 12 0.0
%endblock kgrid_Monkhorst_Pack
MeshCutoff 50.0 Ry
DM.MixingWeight 0.1
DM.NumberPulay 3
DM.Tolerance 1.0d-5
OccupationFunction MP
SolutionMethod diagon
ElectronicTemperature 400 meV
fitting the murnaghan equation of state.
but I don't obtain the good phonons dispersions with the same parameters.
I think it is due to the different cell dimension which requires more
k-points.
The calculation is too slow to perform a convergence study.
could someone suggest me how to obtain the right phonons dispersions in
\Gamma X W X K \Gamma L ?
best regards,
Raffaele Buffa
