Re: [SIESTA-L] crazy SCF loop

Dear Marcos, thank you very much: I have decreased the mixing weight to 0.05 and it works now perfectly well ! Cheers, Gregory Quoting Marcos Verissimo Alves marcos.veriss...@uclouvain.be: Gregory, Even though your system is not too large (not a very large number of atoms, try

[SIESTA-L] Optical theory

Hello all, Is it possible to introduce a more detailed refrence for the optical calculations in Siesta? Pls do not address me to known solid states books. I want to know what approaches siesta uses. Regards, Julie Smart Caltech University www.caltech.edu