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 <[email protected]> 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 > >
