Hello Liu, I have generated the pseudopotential for Pb and its basis set optimized for bulk tetragonal PbTiO3 under zero pressure and using the simplex algorithm. You can find the scheme followed in the paper Junquera et al, PRB 64, 235111 (2001).
The attached files are: 1- The pseudopotential files to be used in calculations with SIESTA (*.psf). 2- The basis set of Pb optimized for bulk tetragonal PbTiO3 ( PbTiO3basis.long.fdf and PbTiO3.short.fdf). The size of the basis set is single-zeta for the semicore electrons and double-zeta plus polarization for the valence electrons. The differences between the two basis are the cutoff radii, shorter in the ''short'' set and longer in the ''long'' set. You can find a comparison of the two basis set with some results obtained with plane waves in the file PbTiO3basis.pdf. Best regards. Pablo Aguado -- ----------------------------------------------------------- Pablo Aguado Puentepa [EMAIL PROTECTED] CITIMAC Universidad de Cantabria Spain ------------------------------------------------------------
PbTiO3basis.tar
Description: Unix tar archive
