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Re: [abinit-forum] STM Valence Densities


Chronological Thread 
  • From: Xavier Gonze <gonze@pcpm.ucl.ac.be>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] STM Valence Densities
  • Date: Thu, 02 Dec 2004 16:58:38 +0100

torsten.schmidt@physik.tu-chemnitz.de wrote:
Dear Abinitors,

I have a question concerning the STM generated valence densities. During a
simple calculation on Si (see attached input file) I did several outputs of
STM
densities. First of them within the range (Ef-12.54eV....Ef) and second
(Ef-8.26eV...Ef). By compairing the two densities it showed that there are
often
highter densities in the second case as in the first case (means the
difference
density_tot - density_part beeing negative). How could that come?
I suppose that there is something wrong in my input file.

Thanks for your help!

Torsten

Dear Torsten,

I had a quick look ...
At least, you should use as input WFs for dataset 3, 4 and 5,
the WFs computed in dataset 1, and not the wavefunctions
of datasets 2, 3 and 4.
So, try to use

getwfk3 1 instead of getwfk3 -1
getwfk4 1 instead of getwfk4 -1
getwfk5 1 instead of getwfk5 -1

Hope this solves the problem ...
Xavier



  • STM Valence Densities, torsten . schmidt, 12/01/2004
    • Re: [abinit-forum] STM Valence Densities, Xavier Gonze, 12/02/2004

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