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

 

                                                                        term:  February 17- March 2, 2003
Completed tasks:
  1. I optimized basis set  for computations of Co with core replaced by pseudopotential.
  2. I calculated adiabatic surfaces for bcc, fcc, diamond, sc and hcp phases of metallic Co in the ferromagnetic state.
  3. I build phase diagram for metallic Co.


 
 
 

 Dr. Eugene Heifets,

 03.04.2003