[Pw_forum] phonon calculation of alkaline metals
Aritz Leonardo
swblelia at sw.ehu.es
Wed Apr 27 16:25:56 CEST 2005
Hello all!
I am calculating the phonon dispersion curves of a monolayer of Li (hcp).
Crystal energies and electronic band structure of my calculation are in
good agreement with literature but, when I calculate phonon dispersion
curves something strange happens.
I first obtain ph frequencies in symmetry points ( gamma, K and M) and
all of them seem to be alright except for the first branches at K and M
which are negative.
Gamma
omega( 1) = 0.268417 [THz] = -8.953502 [cm-1]
omega( 2) = 0.260430 [THz] = -8.687054 [cm-1]
omega( 3) = 0.260430 [THz] = -8.687054 [cm-1]
K
omega( 1) = -2.451410 [THz] = -81.770768 [cm-1]
omega( 2) = 8.391945 [THz] = 279.927008 [cm-1]
omega( 3) = 8.391945 [THz] = 279.927008 [cm-1]
M
omega( 1) = -0.453435 [THz] = -15.125059 [cm-1]
omega( 2) = 5.259870 [THz] = 175.451548 [cm-1]
omega( 3) = 9.222334 [THz] = 307.626006 [cm-1]
I don't understand at all what can be going on.
Thanks a lot!
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