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- From: Z_Lin <applelinux@gmail.com>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] electron phonon analysis of a semiconductor
- Date: Mon, 18 Feb 2008 17:14:34 +0300
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> Ok - excellent question. Yes: the states will be different due to the
> differing high T density you get, and the perturbed potential will be too.
> This is definitely the best approximation you can get from the standard
> code. There could be additional terms coming from the perturbation of the
> entropic term, but this is probably less of a worry (small and probably
> fine). Setting the smearing in elphon to the same value is a bit off, as
> it uses a gaussian smearing (only supposed to be doing kpoint integration,
> not real temperature). You could modify the routine (probably elphon.F90)
> to use a Fermi Dirac smearing function, or adjust the smearing width to
> get a rough equivalent to the thermal function.
I think you mean the occupation number from previous run at some high
electron temperature? The Fermi function will have to be modified for
a change in the chemical potential (fermi level) which is a function
of electron temperature. Is it taken into account in the code?
Zhibin
- Re: [abinit-forum] electron phonon analysis of a semiconductor, Matthieu Verstraete, 02/13/2008
- Re: [abinit-forum] electron phonon analysis of a semiconductor, Z_Lin, 02/15/2008
- Re: [abinit-forum] electron phonon analysis of a semiconductor, Matthieu Verstraete, 02/16/2008
- Re: [abinit-forum] electron phonon analysis of a semiconductor, Z_Lin, 02/18/2008
- Re: [abinit-forum] electron phonon analysis of a semiconductor, Matthieu Verstraete, 02/18/2008
- Re: [abinit-forum] electron phonon analysis of a semiconductor, Z_Lin, 02/18/2008
- Re: [abinit-forum] electron phonon analysis of a semiconductor, Matthieu Verstraete, 02/18/2008
- Re: [abinit-forum] electron phonon analysis of a semiconductor, Z_Lin, 02/18/2008
- Re: [abinit-forum] electron phonon analysis of a semiconductor, Matthieu Verstraete, 02/18/2008
- Re: [abinit-forum] electron phonon analysis of a semiconductor, Z_Lin, 02/18/2008
- Re: [abinit-forum] electron phonon analysis of a semiconductor, Matthieu Verstraete, 02/18/2008
- Re: [abinit-forum] electron phonon analysis of a semiconductor, Z_Lin, 02/18/2008
- Re: [abinit-forum] electron phonon analysis of a semiconductor, Matthieu Verstraete, 02/16/2008
- Re: [abinit-forum] electron phonon analysis of a semiconductor, Z_Lin, 02/15/2008
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