problems with the convergence of Pt atom
Posted: Fri Jun 04, 2010 4:52 pm
I have been trying to obtain the atomic energy of Platinum atom (MAGNETIC), however i did not succed. Whenever the electronic part is converged, the entropy contribution is too large, and when trying to reduce it, electronic energy convergence is gone.
Im using a non-cubical box and I already try most of the combinations below:
IALGO = 48 and 38
ISMEAR = 0, 1 starting from large to small SIGMA, (Whenever the electronic part is converged, the entropy contribution is too large, and when trying to reduce it, electronic energy convergence is gone)
even try with ISMEAR = -2 by fixing manually the occupations in case that the problem would be degeneracy but electronic energy still doest converge.
After i change the values of AMIX and BMIX, honestly without having any idea of this parameters I tried AMIX = 0.4, 0.2, 0.02, and 0.01, seems to be better but apparently the electronic energy convergence comes beyond the 300 electronic step.
Could you help me with any suggestion for this or other parameters which could help me.
Thank you
Im using a non-cubical box and I already try most of the combinations below:
IALGO = 48 and 38
ISMEAR = 0, 1 starting from large to small SIGMA, (Whenever the electronic part is converged, the entropy contribution is too large, and when trying to reduce it, electronic energy convergence is gone)
even try with ISMEAR = -2 by fixing manually the occupations in case that the problem would be degeneracy but electronic energy still doest converge.
After i change the values of AMIX and BMIX, honestly without having any idea of this parameters I tried AMIX = 0.4, 0.2, 0.02, and 0.01, seems to be better but apparently the electronic energy convergence comes beyond the 300 electronic step.
Could you help me with any suggestion for this or other parameters which could help me.
Thank you