Generation of Pseudopotentials for
Quantum Mechanical Calculations with SeqQuest Code.
term: September 1-14, 2002
- I completed generation of pseudopotential for Pb with PBE functional.
- I completed basis sets optimizations for Sr, Zr, and Pb
- Optimizations of lattice constants for Sr, Zr, and Pb metals in sc, bcc, fcc, a15, diamond, and hcp phases are completed.
- Several problems in SeqQuest code were detected:
- ccode makes huge jumps in lattice constant sometime during optimization of unit cell;
- SeqQuest Cell optimizer can cause increase in lattice constant, when stresses require decrease of it, even for 1-parameter optimization;
Dr. Eugene Heifets,