ABINIT Discussion Forums

This is probably your problem. You will need to increase it when you're working on a metal. The default value is correct for most insulators. The pseudopotential you use will consider two types of electrons : core electron and valence electron. The core electron are considered stable while the vale...

Hi jhr0311, What is the value of nband, tsmear and occopt used? I previously had problem with convergence because my nband was too low in a metallic structure. Cordially, Olivier Hi Cordially Olivier, Thanks for your reply and suggestions. I use occopt=7, tsmear=0.04 and defaulted nabnd. Attached i...

Dear Abiniter, I am calculating the adsorption of molecules on TiC (111) surface using norm-conserving pseudopotentials, and I find the convergence of SCF cycles is getting worse and worse during sturactural optimization. The 1st cycle needs about 50 steps, and the 2nd is about 70 steps. The steps n...