Harishanker Gajendran @ on
initial guess for density in KS-DFT
I am working on Finite element method for electronic structure calculations. I am facing convergence problem, when I try to run my code for nanoribbons or nanotube. I have validated my code for bulk Silicon, GaAS, and Graphene. Also, I have checked my input parameters for AGNR10 with abinit code.
I guess, I am not starting my SCF calculation with proper density. Is there any particular initial guessing method abinit or in general DFT calulations uses?
Any information will be of great help.