[CPMD-list] Layer Density Of State calculation

[Axel Kohlmeyer]

On Jan 15, 2008 3:17 AM, fafa chiker <chikersba at yahoo.fr> wrote:
> Dear CPMD users,
> I am trying to do Layer Density of States calculation of
> Silicondioxide interface
> I am having problems with the output file: LDOS,
> I can´t understand what means each column and how to differ from one
> layer to other.....
> many thanks


if nothing else helps, have a look at the source code:
in your case, ldos.F. the block creating the output is
pretty much at the end of the file.

please note, that each <<< NEW DATA >>> represents
the start of a new output from a new CPMD run.

cheers,
    axel.


>
> The LDOS output file is as follows:
>  <<<<<< NEW DATA >>>>>>
>  1 104 2
> FERMI ENERGY: .00000
>  1 1 .0000 2.0000 .50000 .0000E+00
>  1 2 .0000 2.0000 .50000 .0000E+00
>  1 3 .0000 2.0000 .50000 .0000E+00
>  1 4 .0000 2.0000 .50000 .0000E+00
> .
> .
> .
> .
> .
> .
>   1 96 .0000 2.0000 .50000 .0000E+00
>  1 97 .0000 2.0000 .50000 .0000E+00
>  1 98 .0000 2.0000 .50000 .0000E+00
>  1 99 .0000 2.0000 .50000 .0000E+00
>  1 100 .0000 2.0000 .50000
>  .0000E+00
>  1 101 .0000 2.0000 .50000 .0000E+00
>  1 102 .0000 2.0000 .50000 .0000E+00
>  1 103 .0000 2.0000 .50000 .0000E+00
>  1 104 .0000 2.0000 .50000 .0000E+00
>  2 1 .0000 2.0000 .50000 .0000E+00
>  2 2 .0000 2.0000 .50000 .0000E+00
>  2 3 .0000 2.0000 .50000 .0000E+00
>  2 4 .0000 2.0000 .50000 .0000E+00
>  2 5 .0000 2.0000 .50000 .0000E+00
>  2 6 .0000 2.0000 .50000 .0000E+00
>  2 7 .0000 2.0000 .50000 .0000E+00
>  2 8 .0000 2.0000 .50000 .0000E+00
>  2 9 .0000 2.0000 .50000 .0000E+00
>  2 10 .0000 2.0000 .50000 .0000E+00
>  2 11 .0000 2.0000 .50000 .0000E+00
>  2 12 .0000 2.0000 .50000 .0000E+00
>  2 13 .0000 2.0000 .50000 .0000E+00
>  2 14 .0000 2.0000
>  .50000 .0000E+00
> .
> .
> .
> .
> .
> .
> .
>  2 102 .0000 2.0000 .50000 .0000E+00
>  2 103 .0000 2.0000 .50000 .0000E+00
>  2 104 .0000 2.0000 .50000 .0000E+00
>  <<<<<< NEW DATA >>>>>>
>  1 104 2
> FERMI ENERGY: .00000
>  1 1 .0000 2.0000 .50000 .1457E-01
>  1 2 .0000 2.0000 .50000 .2136E-01
>  1 3 .0000 2.0000 .50000 .2240E-01
>  1 4 .0000 2.0000 .50000 .8894E-02
>  1 5 .0000 2.0000 .50000 .1959E-01
>
>
>
>
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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