Fermi energy will be written on the first line of .EIG file, but I guess this file is not among those which will be read by switching UseSaveData to T. Moreover, the .EIG file will be written when the calculation is done (convergence is reached), which is obviously not what you want. So you need to extract the estimation for the Fermi energy from .out file, I guess.
Pouya ----- Original Message ----- From: "Bartek Szyja" <[email protected]> To: [email protected] Sent: Monday, November 1, 2010 10:09:36 PM Subject: Re: [SIESTA-L] initial diagonalization for ordern 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 > > >
