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

                                                                        term: October 27-November 9, 2002

Completed tasks:

  1. I completed generation of pseudopotentials for Y and Ru.
  2. I tested dependence of stresses for SrO computed by SeqQuest code on occupation numbers in Sr atomic file.
  3. I build phase diagram for ZrO2, based on Dr. B. Merinov's computations of adiabatic profiles with previous generation of Zr pseudopotential and basis set.
  4. Together with Dr. T. Jacob I built phase diagram for Pt, based on his  ab initio computations of adiabatic profiles.
  5. I completed optimization of atomic positions and unit cell for monoclinic and 2 orthorhombic phases of ZrO2.


Work in progress:

  1. Computations of phase diagram for ZrO2 (monoclinic and 2 orthorhombic phases).
  2. Computations of phase diagram for PbO.
  3. Basis set optimization for Y and Ru.


 Dr. Eugene Heifets,