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to calculate the band structure for given lattice parameter we need to achieve SCF solution.
Therefore we run a standard bulk calculation as described in previous chapter. Let's calculate the band structure
for the lattice parameter alat = 5.5 Å
, than the fireball.in
file contains:
&OPTION basisfile = Si.bas lvsfile = Si.lvs kptpreference = Si.kpts nstepf = 1 rescal = 5.5 &END
where Si.bas
, Si.lvs
and Si.kpts
files are identical as those used in previous chapter.
Once we obtain the SCF solution, we run the FIREBALL
code again, but now with fixed charges (ifixcharge = 1
) and with a new set of k-points in desired high-symmetry directions in the first Brillouin zone. In this particular case,we have chosen a direction L-Γ-X-Γ
. Our fireball.in
file is now:
&OPTION basisfile = Si.bas lvsfile = Si.lvs kptpreference = lgxg.kpts nstepf = 1 ifixcharge = 1 rescal = 5.5 &END