[CPMD-list] conversion pseudopotential format

[Axel Kohlmeyer]

On Mon, 31 Jul 2006, GU ZHIHUI wrote:

GZ> Dear all,
GZ>  
GZ> Could anyone know and tell me how to convert the pseudopotential generated
GZ> by fhi98PP to the CPMD format pseudopotential?

you can try:

http://www.theochem.rub.de/~axel.kohlmeyer/files/fhi2cpmd.c

you have to be careful with pseudopotentials containing NLCC.
the normalization in fhi98pp seems to be different than
the one in CPMD. i am not 100% convinced that the available
converters are correct (including fhi2cpmd). for the wavefunctions
it does not matter as cpmd does renormalize and regrid them
after reading...

axel.

GZ>  
GZ> Many thanks!
GZ>  
GZ> Zhihui Gu
GZ> 
GZ> 

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