Dear Leonardo, Thank you for your advise.
Unfortunately, your suggestions did not work :( []'s, Camps On Wed, Nov 28, 2018 at 7:04 PM Leonardo Fonseca <fonsecal...@gmail.com> wrote: > You could try a smaller mixing parameter. Currently you are using > DM.MixingWeight 0.01. You could try 0.005 or even 0.001. If it works then > you can increase it back to see at which value convergence is lost. > > Em ter, 27 de nov de 2018 às 19:02, I. Camps <ica...@gmail.com> escreveu: > >> Hello SIESTers, >> >> I am starting doing calculations with boron nitride nanotube interacting >> with nickel. >> >> My problem is that SCF calculations are not converging for even 1500 >> steps! >> >> I am using several mesh cutoff energies (between 150 and 650 Ry) but the >> problem persists. >> >> The input, pseudopotentials and output files are attached to this email >> (and can be download from the link >> https://drive.google.com/open?id=1s3Z-kQWcNptvGMX3pM7dbTR2FpVZLX74). >> >> Any help, ideas are welcome. >> >> Regards, >> >> Camps >> >>
