Dear Anita, The Hubbar parameter must be set "by hand" for the software to generate the separation of energy level due to Coulomb interaction.
The results from the software, by itself, do not consider that type of interaction, so you cannot calculate it from the DOS (or any other result). It is similar to an adjust parameter for your calculation: you set a value and do a calculation. The result is ok for you? I mean, the result is in accordance with the experimental value (you can use experimental cell parameters or band gap, for example)? If the answer is YES, then you can use the parameter for all the other calculations. If NOT, you change it, and re-do the calculations. On step to shortcut the whole process is to do a revision in the literature for similar systems/calculations. []'s, @mps On Fri, Jun 20, 2014 at 10:01 AM, Anita Rani <[email protected]> wrote: > Thanks Sir For Your Kind Suggestion. > But sir I want to calculate it from The separation of energy level > due to coulomb interaction > energy between the Majority 3d and minority 3d.tHow we can calculate > the energy of Majority and minoriy 3d states for Mn atom. Can we > calculate it from Denistyl of States? > I could not understand. > Please help me. > > Thanks > With Regards > > > > > > > > On 19 Jun 2014 20:59, "Sonu Kumar" <[email protected]> wrote: > > > > 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) > > > > >
