Report on 
Generation of Pseudopotentials for 
Quantum Mechanical Calculations with SeqQuest Code.


                                                                        term: September 15-28, 2002

Completed tasks:

I complited calculation of phase diagram for all cubic phases ( sc, bcc, fcc, a-15 and diamond structures) for metallic Pb, Zr and Sr.

Work in progress:

  1. Computations of adiabatic surfaces for hexagonal phase (hcp) for metallic Pb, Zr, and Sr.
  2. Computations of phase diagram for ZrO2.

 
 
 
 
 

 Dr. Eugene Heifets,

 09.30.2002