Respected Prof. Emilio Artacho, Thank you very much for helpful suggestions.
Also, few questions : is it good idea to apply EQUAL confinement to all atomic orbitals of different atoms in a system ? Because we are adding same soft confinement potential to all different atomic Hamiltonians to generate the basis functions and its like equally exciting all pseudo- states in these pseudo-atoms. What criteria should i use to decide the soft confinement potential to generate numerical atomic orbitals in a multi-atom system? To all siesta users, Solution: increase mesh cutoff. You can also add soft confinement to your > orbitals. And/or filter them. > > is there any option related to filtering of atomic orbitals is siesta. I am using siesta-2.0.2. With regards, -- Sonu Kumar Phd Student Physics Department Indian Institute of Technology Delhi-110016, India web:-http://www.iitd.ac.in/
