[Pw_forum] upf for siesta pseudopotentials

ma Yanming yanming_ma at hotmail.com
Tue May 6 15:56:33 CEST 2003


I am pretty sure the PPs used by Siesta and PWSCF can be converted directly 
each other. Siesta and PWSCF can both use Troullier Martins PPs, although 
the atomic orbital is used to expanse the bloch function in Siesta, while 
in PWSCF  the plane waves is used.
I use both code, but I have not tried to convert them. Because, for TM PPs, 
one can generate PPs in Siesta using ATOM code and one can generate PPs in 
PWSCF using FHI code by choosing the similar core radius cutoff for s, p, 
d, and f orbital in a common sense.

Best Regards

Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6

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