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["brunusrib" <brunusrib@netcabo.pt>]

Title: Problems with convergence

Hi!

I have made calculations in a single cell of a cubic phase of BaFeO3 and my calculations always converged using PAW or Troullier-Martins pseudo-potencials. I'm now doing the same calculation but using a supercell ( with 2 x BaFeO3  with one lattice parameter doubled) and I do obtain an oscillation  in the total energy (of several Ha) and the calculation  do not converge. Does anybody know what could be the problem? I've already tried to change occopt (from occopt 3 to occopt 2), I've checked the number of the bands that I am using in the calculations, I am using more than the double of the bands that are needed to accommodate  all the electrons, and tried iscf 5 and 3.
I've also tested  Ecut  up to 45 Ha and ngkpt  up to  11 x 11 x 11.

Thank you in advance

Bruno Ribeiro