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

                                                                        term: September 29-October 12, 2002

Completed tasks:

  1. I completed calculation of adiabatic surfaces for hexagonal phase (hcp) for metallic Pb, Zr, and Sr.
  2. I have built phase diagrams and enthalpy plots for a15, bcc, fcc, diamond, hcp and sc phases of metallic Pb, Zr, and Sr and determined possible phase transitions at T=0K and pressures, where the phase transitions occur. 

Work in progress:

          Computations of phase diagram for ZrO2.


 Dr. Eugene Heifets,