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[Michel Côté <michel.cote@umontreal.ca>]

Le 24/05/05 13:32, « Kris Andersen » <andersen@physics.ucdavis.edu> a
écrit :

> Steven Homolya wrote:
>> Q: What's the quickest way to get the differential electron density,
>> i.e., the difference between the Abinit calculated density and the
>> sum of atomic densities?
> 
> It seems your question hasn't gotten much response. I've done this for
> clusters (i.e., finite systems: molecules, dots, etc.) using this procedure.
> 
> 1. Calculate the total density.
> 2. For each atom in the cluster, calculate its density using the same
> parameters (ecut, acell, and rprim) to ensure the FFT grid sizes (ngfft)
> are the same.
> 3. Add up all the densities from step 2 and subtract the density from
> step 1.
> 
> Step 3 requires writing a simple program to read Abinit's (binary) *_DEN
> output files to add and subtract the density arrays. This can be done
> naively because the grid points match up. Abinit's multi-dataset mode
> simplifies step 2. I used this procedure to obtain Figures 3 and 4 in
> PRL 93, 246105 (2004).
> 
> Maybe somebody can suggest a procedure for solids?


That seems like a good solution. You can use some of the functionalities of
cut3d to write the densities in ASCII format.

Michel



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  Michel Cote                          tel: +1 (514) 343-5628
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