[Q-e-developers] Information request

[Gabriele Sclauzero]

For the first point, I think you can simply modify the file atomic/vext.f90 and recompile the ld1 code (but I actually never tried this feature by myself). This is not much practical if you want to study the dependence on w0, rc, and sigma. You could however modify the code such that these parameters are read from input, instead of recompiling each time.


For the second point, well I'm not sure if there are any papers publishing results (except for pseudopotentials) obtained with the ld1.x code. There is however a set of input files in atomic_doc/all-electron, and the relative output should be in the reference/ subdirectory. I don't know if this is what you meant for "reference energy values".

Bests,

Gabriele

Il giorno 18/ago/2011, alle ore 11.07, anne etindele ha scritto:

> 
> I would be interested in investigating properties of atoms (particularly the noble gas and alkali atoms) trapped in some environments modeled by external parametric potentials such as gaussian type potential :
> 
> W(r)=-w0exp[-(r-rc)**2/sigma**2]
> 
> where w0, rc and sigma are constants.
> I have already succeeded in running the ld1 program for free atoms. I would like to know how to include the above external potential in the code. As well, I would like to know whether there are reference energy values for DFT computation from your code.
> 
> I look forward to hearing from you.
> 
> With kindest regards.
> 
> ----------------------------------------------------
> Anne Justine ETINDELE
> PhD student in Atomic Physics
> Faculty of Science, University of Douala
> B.P. 24157 Douala
> Cameroon
> Phone : (+237) 95 16 27 01 (Cel.)
> E-mail : annetindele at yahoo.fr 
> 
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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