Parameter choice for GAPW

Ali Akbari aliakb... at gmail.com
Sat Jun 21 11:23:47 UTC 2014


Hi,

I appreciate if someone tells me is it possible to use pseudo potential 
with GAPW
treatment? I was reading the following discussion to find the necessary 
parameters: 
https://groups.google.com/forum/#!msg/cp2k/RUFQScjSDn0/At_pJzz49_oJ

What changes if I have a mixture of pseudo potential for some atoms and all
electron for others? e.g. Do I still need to choose the  HARD_EXP_RADIUS
such that there is no overlap between a pseudo atom and all electron atom?

Many thanks and cheers,
Ali
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