Hello SIESTA users,
I perform the band structure calculation of a system which contains 3 types
of atoms: carbon, hydrogen and sodium.
For all of them I use the standard DZP basis set. To my surprise, at the
stage of SANKEY-TYPE ORBITALS analysis for the sodium atom, the calculations
were interrup
Dear Siesters,
Having no much idea how to proceed and practice the ferroelectric properties
with SIESTA.
I calculated the band structure and lattice parameters of BaTiO3. Now I want to
study its electric polarization.
Can any one guide me how to proceed with SIESTA for ferroelectric properties of
