TOTEN and KPOINTS

Message

TomÃ¡s · #1 Post by **TomÃ¡s** » Thu Nov 23, 2006 10:38 am

Hi

First: The units of the Total free energy of the electron-ion system, TOTEN in the OUTCAR file, are electronvolts, but are they eV per ion, molecule or unitcell?

Second: I am checking the convergence of TOTEN, against the number of KPOINTS keeping constant the size of the cutoff energy for the basis set, the geometry of the molecules and unit cell and the PREC variable (set to normal). Which difference for the TOTEN value could be acceptable to consider convergence reached?

Thanks

Danny · #2 Post by **Danny** » Thu Nov 23, 2006 9:06 pm

F end E0 from te OSZICAR are for the cell you created(so probably TOTEN will also be for the total cell you created.)

#3 Post by **admin** » Fri Nov 24, 2006 12:20 pm

concerning the convergence: I would consider a difference in the meV range as converged. However, there is no absolute rule of thumb for this: In any case the energies of the convergence tests have to be constant within at least one order of magnitude smaller than the relevant energies you want to calculate (like adsorption energies,...)