I think so. I am not sure if the value of the Fermi energy is stored anywhere except in the output files - that is, I don't know if the Fermi level is stored anywhere in the data files that are read for the restart of a calculation. Maybe the manual or a quick check in the code (subroutines io*.f*) could tell you if the Fermi energy is used as restart data.
Marcos 2010/11/1 Bartek Szyja <[email protected]> > 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 > > > > > > > > >
