On Monday 06 February 2006 07:26, y wang wrote: > I want to calculate the strained PbTiO3. How to perform a relaxation > with only fixed lattice constant a? > > In other words, lattice constant a is fixed; c and atomic position will > be optimized.
a simple way is to fix also c and perform a structural optimization at fixed cell; then vary c. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
