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K-POINTS selection for Graphene Armchair Nanoribbon calculation
Posted: Wed Mar 29, 2023 3:53 pm
by skureshi
This is to request help for setting up KPOINTS for the graphene armchair nanoribbon DFT calculations. Please find attached INKAR KPOINTS POSCAR , POTKAR and IBZKPT files. I am able to run the calculations and run get converged as well. However, I am not sure Automatic generated mesh of K-points is enough, due to vacuum of 7.5 A in 'x' and 'y' directions. Please let me know my choice of K-points are correct.
Re: K-POINTS selection for Graphene Armchair Nanoribbon calculation
Posted: Thu Mar 30, 2023 7:58 am
by alexey.tal
Dear skureshi,
I see that your system is periodic in one direction only and that you correctly set the k-points grid along this direction. For such a system you should carefully investigate the convergence w.r.t. the amount of vacuum and the number of k-points along the ribbon. If I understood your question correctly, you were able to achieve the converged result with the regular k-points mesh. So what makes you question this choice?