Hi All I'm trying to run a SCF calculation for a 2*2*2 Au cluster. I'm having issues with K point sampling. I do not understand what value of kgrid_Monkhorst_Pack and kgrid_cutoff i need to use. Is there a simple thumb rule using reciprocal vectors that i can use to specify these details. My scf is not converging even after 100 cycles. But these cycles also are very fast. the total calculation happened in 30 mins. It would be great if someone can help. I have attached a copy of my fdf file along with the email. It would be of real great help if some one can help me in this issue
Regards Ram
Elec-Au.fdf
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