Dear SIESTA users:
I'd like to calculate the surface properties of PbTiO3 by using
SIESTA, since this package is good at dealing with this non-periodical
systems. At the beginning, I want to know what parameters I should check the
convergence in, similar as "ecut" and "ngkpt" in ABINIT package. From the
previous emails, I think the "Meshcutoff" and "kgrid_cutoff" should be
checked. Is there more any parameters should be included? And dose anyone
can provide the usable basis set of Pb?
Thanks in advance.
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Best regards.
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Liu, Yong, Ph D
Institute of Inorganic Materials,
Department of Materials Science and Engineering,
Zhejiang University,PR China
