You have to take different values of U/J and see whic h one of them correctly describes physical properties, says Band gap, JT distortion etc.
hope it helps!! On Thu, Jun 19, 2014 at 3:46 PM, Anita Rani <[email protected]> wrote: > Hello to all Siesta Users. > > > . > Can anyone tell me please about Hubbard (U) Parameter. How we can > calculate it from Siesta output files. In some papers it is mentioned > that U = The separation of energy level > due to coulomb interaction energy between the Majority 3d and minority 3d. > In case of Mn it is 5U. because there are 5 valence electrons at 3d levels. > > i.e. 5U = The separation of energy level due to coulomb interaction > energy between the Majority 3d and minority 3d. > > How we can calculate The separation of energy level due to coulomb > interaction energy between the Majority 3d and minority 3d. > > Please Help me. > > Thanks > > > > > > > -- > > // \\ Anita Sharma > // \\ Assistant Professor in Physics > // ... \\ Guru Nanak College for Girls > // \\ Sri Muktsar Sahib, (Punjab) > (9465305760) >
