Re: [SIESTA-L] Methfessel-Paxton smearing

Dear Demetra, The answer is to use as little smearing as you can get away with. The answer is to use MP and then use as big smearing as possible to improve convergence in metals. And 0.3 eV (i.e 3500!!!K) is the smallest value suggested to be OK for the hardest cases of vanadium and copper.

Re: [SIESTA-L] Methfessel-Paxton smearing

Hi Oleksandr, Just to clarify, the values I suggested are for the Fermi-Dirac smearing---0.1 eV to start and 0.05 eV thereafter...I haven't used the MP smearing but in principle you should use whichever sigma gives you a gaussian function similarly looking to the FD distribution at the values of

Re: [SIESTA-L] Methfessel-Paxton smearing

Hi Oleksandr, The answer is to use as little smearing as you can get away with. Only if you are having trouble converging to a ground state because of oscillations in the total energy due to the varying of the occupancy of the lowest unocc. orbitals from the iteration (but also check the density

[SIESTA-L] Methfessel-Paxton smearing

Hi everybody, I've plot the MP occupation function for different temperatures and checked the amount of smearing obtained (for zeroth order, for higher orders it would be slightly less smeared): 300K - 0.12eV 1200K - 0.4eV 3500K - 1.2eV - this corresponds to sigma=0.3eV=3500K, the smallest va