[Pw_forum] GIPAW pseudopotentials

[Lorenzo Paulatto]

In data 20 ottobre 2009 alle ore 18:29:49, Pallister, Peter  
<Peter.Pallister at nrc-cnrc.gc.ca> ha scritto:
> http://www-int.impmc.upmc.fr/~software/gipaw/, these discontinuities are  
> normal or expected?

They are totally normal. Atomic wavefunction computed at an energy  
different from the eigenvalue are unbound, unnormalizable states. The  
point at about 15 bohr where you see the discontinuity is just the end of  
the radial grid. Taking the grid further away introduces huge rounding  
errors when computing integrals.


>  - two of the Mg atoms overlap
> I am sure the crystal parameters used are accurate so it must be a  
> problem with the pseudopotential?


No, it is indeed a problem with your atomic positions! If you are using a  
recent enough version of QE (and you should) it does not only tell you  
that two atoms overlaps, but also which ones, e.g.

  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from check_atoms : error #         1
      atoms #   1 and #   2 overlap!
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

For the rest, your ld1 input looks ok to me, I think you may have to add  
more projectors to have meaningful GIPAW data, but I'm no expert in that  
specific field.

cheers


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Lorenzo Paulatto
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