Fermi-Dirac smearing

Matthias Krack matthia... at psi.ch
Thu Dec 3 10:23:13 UTC 2009

Hi Nir,

the Alavi method is not implemented. Note, CP2K/Quickstep performs no
CP-MD but BO-MD.
Dynamical smearing is only working with diagonalization currently. A
fixed smearing, ie. a pre-defined smeared orbital occupation, might
work with OT, but this is of limited use. Appropriate references are
in my opinion:

M. J. Gillan, J. Phys.: Condens. Matter 1, 689-711 (1989)

M. Weinert and J. W. Davenport, Phys. Rev. B 45, 13709-13712 (1992)



On Dec 2, 8:42 pm, Nir <nirgo... at gmail.com> wrote:
> Hi All,
> I'd appreciate it if someone could provide a reference for the
> electronic smearing method used with the FERMI_DIRAC call word.  I
> wanted to know if the Alavi, PRL, 1996 method is being used.  Also,
> based on the comments in the CVS repository for qs_mo_types.F, it
> wasn't clear to me if OT works with the FERMI_DIRAC smearing.
> Thanks,
> Nir

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