TOTEN and KPOINTS
Posted: 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
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