Thank you Marcos. Do I need to "extract" this value from the output file somehow? Or it is enough to set UseSaveData T and to switch to OrderN?
Cheers, Bartek On Mon, 2010-11-01 at 18:46 +0100, Marcos Veríssimo Alves wrote: > Bartek, I can only think of the most trivial way: you set the > calculation to Diagon and wait for a few SCF steps until the value of > the Fermi energy is approximately converged. For OrderN you don't need > an exact value for the Fermi Energy to start the process. > > Cheers, > > Marcos > > 2010/11/1 Bartek Szyja <[email protected]> > Dear SIESTA users, > > Could anybody please explain me that statement from the > tutorial: > > "An alternative is to obtain the approximate > value of the chemical potential using an initial > diagonalization." > > What are exactly the steps necessary to achieve this? > > Cheers, > Bartek > > >
