Dear SIESTA users, I have difficulties trying to converge calculation with respect to PAO.EnergyShift. The system is 8 layers silicon slab, hydrogenated. The total energy varies strongly with PAO.EnergyShift parameter:
PAO.EnergyShift Etot 300 meV -21007.7361 eV 250 meV -21012.1582 eV 200 meV -21017.8688 eV 150 meV -21019.6457 eV 100 meV -21022.2932 eV 75 meV -21022.4298 eV 50 meV -21021.1673 eV 25 meV -21020.9682 eV and for values less than 75 meV Etot begins to growth. Is this behaviour normal? Should I choose the PAO.EnergyShift which minimizes Etot? The change in Etot vs PAO.EnergyShift is much stronger than when I change other technical parameters, for example MeshCutoff. I am afraid if this can cause large calculation error in my results? Regards Ruslan
