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

term: August 18-31, 2002

Completed tasks:

1. I have studied how to work with the pseudopotential generation codes and scripts, and with SeqQuest code.
2. I interfaced my optimization code (Conjugated Gradients technique with numerical calculation of gradients) with SeqQuest to enable automatic basis set optimization.
3. Generation of pseudopotentials for Zr and Sr with PBE functional is completed.


Generation of pseudopotential for Pb failed due to contradictions between PBE functional  and pseudoorbital   forms.

Works in progress:

1. Basis sets optimization for Sr and Zr.
2. Modification of the optimization code to incorporate constraint on neighbor exponents in basis sets.

Next steps:

1. Modification of  pseudoorbital form to resolve problems between PBE and pseudoorbital forms accepted in the Fritz-Harbor pseudopotential generation code. Modification of the code.

2. Computations of the phase diagrams for Sr and Zr metals.

 Dr. Eugene Heifets,