[Pw_forum] Question on bond overlap population calculation

vu ongphuong ongphuongvu at yahoo.com
Mon Apr 23 03:24:23 CEST 2007


Dear users,
   
  Bond overlap population is defined as a measure of the shared electron density between 2 atoms. I find no PWSCF-examples calculating overlap population.  My question is whether PWSCF can calculate this quantity. If yes, can someone teach me how to calculate the overlap population?
   
  Thank you very much,
   
  opvu

       
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