What did you play with for mixing weights and kick etc?
A mixing weight of 0.25 is pretty high, if not excessively high in this
case. :)
Did you try, say 0.02, or something like that?
Also, kicks are *only* necessary when you have problems with stalls in
convergence. If you stall after 50 SCF, y
Hi I Camps,
Your cut off energy is massive. I would start at 50 Ry and do a cut-off energy
convergence test because I am almost sure you would reach convergence way
before 500 Ry.
Try that and see how It goes.
Cheers,
EL-abed
El-abed Haidar | Doctor of Philosophy (Science)
Condensed Matter Theor
