[Pw_forum] Confusion in choosing rlderiv

[karan deep]

In pseudo-gen.pdf in atomic_doc by Paolo Giannozzi it is written that

*rlderiv( rd) should be of the order of the ionic or covalent radius, and
larger than any of the rc ’s (cut of radius for each pseudo wave function)*
*
*
*But *in some of the examples given in same doc, the used value of rd's  are
smaller then that of rc's.

also according to  some posts here, the value of rd should be *in the order
of half a typical bond-bond *

*distance. i*s it mean that rc's should be less then this value ???


Thanks to all readers.


Karandeep
Research Scholar
Physics Department,
IIT,  Delhi
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