[Pw_forum] Li pseudo

[Axel Kohlmeyer]

On Thu, 31 May 2007, Hande Ustunel wrote:

HU> Dear PWSCF users,
HU> 
HU> Does anyone have a us pbe Li pseudopotential lying around with 1s
HU> state in valence? I see that the one already in the library has been
HU> removed.

yes. i have the one(s) that was/were removed and it/they 
was/were working very well for some systems, but horribly
bad for others. so far i have not been able to either 
improve the potential(s) or find an error in the calculations
that show bad results.

if you want to give it a try, i can forward you the required
info and parameters that i was using. it took a bit of tweaking
to get a usable potential at all, since i was working under
the constraints of making it compatible to CPMD, limits the
choices for the number of projectors you can use (for mostly
historical reasons).

cheers,
  axel.


HU> 
HU> Related to this issue, has anyone else noticed a ~2% decrease in the
HU> lattice constant of bcc Li when s states are included? Is this perhaps
HU> a well-known thing?
HU> 
HU> Thank you very much in advance.
HU> 
HU> 

-- 
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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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If you make something idiot-proof, the universe creates a better idiot.