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[verstraete@pcpm.ucl.ac.be]

You have another problem: the 1dm files have potentials that are already 
projected onto the 3 axis. I don't think you can extract the potential you 
want from the 3 projections (maybe).

You could try to print out the total potential (prtpot) and project it by
hand (probably after interpolation), or hack into abinit to add the
additional prt1dm mode for projection onto a random direction (or set of
directions). Xavier will bless you in the latter case only.

bye

Matthieu

On Wed, 30 Apr 2003 raphael.petion@isen.fr wrote:

> Dear abinitioners,
> 
>    I would like to set a computation of a 1-dimensional potential in a
> FCC lattice. Nevertheless, I need to know the potential along the (001)
> FCC axis and not the ones of my primitive rhomboedral cell.
>    I believe prt1dm does the calculation along these last ones, and so I
> have to use another cell with twice more atoms, which will take much
> longer to calculate (or write some code to manually compute the
> potential's average). Is this correct ?
>    
> 
> Thanks in advance,
> Raphael Petion.
> 

-- 
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Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 86 81
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52