[Pw_forum] lattice optimization with hybrid

[giacsport at libero.it]

Dear All,
              reading it form the example README file for hybrid calculations 
I understand that I can not optimize the lattice parameter 
using the hybrid functional. Am I right?
Thus "relax" and NOT "vc-relax".  
Correct?


 WHAT PROPERTIES CAN I COMPUTE ?
  Energy and forces (thanks to Hellmann-Feynman theorem forces do not
  require extra calculations). In principle also stresses but the
  corresponding formulas have not yet been coded.
  So structural optimization is OK if the cell shape is kept fixed.


Thanks in advance.

Best,
G



-----
Giacomo GIORGI
Assistant Professor
Research Center for Advanced Science and Technology (RCAST),
The University of Tokyo
4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, Japan
tel./fax: +81 3 5452 5448