Re: [SIESTA-L] PAO.EnergyShift convergence problem

> Dear Andrei, > > thank you for quick reply. > > I have some experience with AIMPRO which is also based on atom-centered > basis functions, > but it does not have parameters like EnergyShift, EnergySplit, nothing > similar. Dear Ruslan, exactly as I say: atom-centered basis functions are your fre

Re: [SIESTA-L] PAO.EnergyShift convergence problem

Dear Andrei, thank you for quick reply. I have some experience with AIMPRO which is also based on atom-centered basis functions, but it does not have parameters like EnergyShift, EnergySplit, nothing similar. What we usually did is we calculated theoretical bulk lattice constant and then used it

Re: [SIESTA-L] PAO.EnergyShift convergence problem

> 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 > 25

[SIESTA-L] PAO.EnergyShift convergence problem

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