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Harishanker Gajendran

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.

Thanks Hari

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