On Jul 13, 2011, at 8:18 , karan deep wrote: > 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)
it is not a strict rule, as long as rd is not much smaller than rc > > also according to some posts here, the value of rd should be in > the order of > half a typical bond-bond distance. is it mean that rc's should be > less then this > value ??? it is preferrable that the "core" regions (i.e. the region of space where the pseudo and all-electron orbitals appreciably differ) do not overlap. Again, not a strict rule. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
