[Pw_forum] Na pseudopotential

[Axel Kohlmeyer]

On Fri, 23 Nov 2007, Miriam Marques wrote:

MM>   Dear ESPRESSO users,
MM> 

dear miriam,

MM>   Does anybody have a norm-conserving Na PP
MM>   (PBE or PW91 exchange correlation
MM>   functional) and including s and p semicore states in valence?

there is a cpmd format TM sodium semicore psp with PBE
in the (extended) psp library maintained by mauro boero.

you can find the whole library at
http://www.pci.unizh.ch/gruppe.hutter/e/information.html
and try to convert the pseuodpotential to UPF.
since the conversion is always a bit risky and 
the CPMD pseudopotentials notoriously inconsistent,
it may be safer to re-create the pseudopotential
from the parameters using the atomic code in QE.
here are the parameters.

2s rc=1.000 eref=-2.36868
2p rc=1.000 eref=-1.33583

using the s-channel as local potential
and a (minimum) plane wave cutoff of 80ry.

those parameters should be pretty 
transferable to other GGA functionals...

cheers,
   axel.

MM> 
MM>   Thank you very much,
MM> 
MM>   Miriam.
MM> 
MM> 
MM>   Dr. Miriam Marques
MM>   Centre for Science at Extreme Conditions.
MM>   The University of Edinburgh.
MM>   e-mail: mmarques at staffmail.ed.ac.uk
MM> 
MM> 
MM> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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