[DFTB-Plus-User] How to ensure a convergent DFT grid?

siddheshwar chopra sidhusai at gmail.com
Sat Apr 21 13:11:30 CEST 2018


Dear All,
I am reading the manual of DFTB+ and trying out few examples too. Can
anybody help me out with how to go about choosing a proper Monkhorst grid,
before running for various properties? What should I keep in mind while
optimizing the ground state?

Regards,

-- 
*Dr. Siddheshwar chopra,*


*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*
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