[SIESTA-L] problem with diagonalisation

Dear all, we encounter problems in convergence of the SCF cycle: in the middle of a cycle (not the first, many cycles have been made before), we have: siesta: 53 -29978.0872 -29978.0872 -29978.0872 0.0001 -2.9932 siesta: 54 -29978.0873 -29978.0872 -29978.0872 0.0001 -2.9932

[SIESTA-L] Constrained cell optimization

Dear all, I would like to know if it is possible to achieve constrained cell optimization with siesta, for example: optimize the c lattice parameter while keeping unchanged a and b in an orthorhombic structure. Thank you in advance for your suggestions. Gregory

[SIESTA-L] Very slow convergence of SCF cycle

Dear all, we are studying nanowires and encounter a very slow convergence in the SCF cycles, so that in fact, we can not converge the cycles to the criterium we have fixed. We started with DM.MixingWeight = 0.10 and decreased it progressively down to 0.005 but without success.

[SIESTA-L] charged supercell in bulk materials

Dear Siesta Users, We are currently studying charged defects in bulk materials with SIESTA. In the case of such systems, the total energies obtained must be usually treated with care and a number of corrections can be applied. My question is about the way SIESTA accounts for these

Re: [SIESTA-L] crazy SCF loop

to help. Cheers, Marcos Vous avez écrit / You have written / Lei ha scritto / Você escreveu... Gregory Geneste Quoting Marcos Verissimo Alves marcos.veriss...@uclouvain.be: Questions that come up on previous messages, also... :) What are the parameters you are using for your calculation

[SIESTA-L] crazy SCF loop

Dear all, I encounter a problem which I think has already been mentionned in previous messages: when simulating surfaces (i.e. slabs + vacuum), the SCF loop goes completely crazy after some iterations. In my case, this is always the same scenario: - for small slabs (~ 4-5 layers) it works