[Pw_forum] Quick question on Hartwigsen-Goedeker-Hutter pseudopotential

[Axel Kohlmeyer]

On Thu, 2 Oct 2008, willy kohn wrote:

WK> Dear PWSCF users:
WK> 
WK> I have a quick question about using
WK> Hartwigsen-Goedeker-Hutter<http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/abinit/pade>pseudopotential
WK> with PWSCF. Is there any converter to transfer the HGH pp
WK> format to UPF used in PWSCF?

none that i am aware of.

the GTH pseudopotentials are analytical in real and reciprocal
space and to incorporate them properly, one would have to do a 
lot of programming. in the CPMD code (from http://www.cpmd.org)
they are treated as a special case, similar to ultra-soft psps.

is there any particularly reason you'd need any of those?

cheers,
   axel.


WK> 
WK> Best,
WK> 
WK> Wei
WK> 
WK> Georgia Tech
WK> 

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