[Pw_forum] Question on bond overlap population calculation

[vu ongphuong]

Dear Professor Paolo Giannozzi,
   
  Specifically, my system is SrTiO_{3}; It is well-known that there is hybridization between O-2p and Ti-3d. What I want to calculate is the number of shared electrons (or states) between Ti and Oxygen or any quantity that give information on how strong the bond is (that what I called, may be not exactly,  "bond overlap population")
   
  Please tell me which kind of "bond overlap population" PWSCF can calculate,
   
  Thank you very much,
   
  Ong Phuong Vu
  ------------------------------------
   
  On Apr 23, 2007, at 3:24 , vu ongphuong wrote:

> Bond overlap population is defined as a measure of the
> shared electron density between 2 atoms.

this is not a definition: this is what the bond overlap population
is supposed to be.

> I find no PWSCF-examples calculating overlap population.
> My question is whether PWSCF can calculate this quantity

it depends on the definition of "bond overlap population"

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy

       
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