[Pw_forum] Manual Kpoint Optimization for a Monoclinic lattice structured organic compound

[Ridwan Agbaoye]

     On Thursday, December 3, 2015 11:41 AM, Ridwan Agbaoye <agbaoyeridwan at yahoo.com> wrote:
 

 I am doing structural optimization for a monoclinic latice structured organic compound with 13 atoms, 4 types of atom (C,H,O and S) and  , i need expertise advice on how my automatic kpoint grid required for optimization will look like, i tried 2 2 2 1 1 1, 3 3 3 1 1 1, 4 4 4 1 1 1... 9 9 9 1 1 1 but the result havent reached convergence yet even with the very very high computation time it require 
Recently i learnt i am not suppose to use the uniform kpoint grid but the ones that looked like 6 4 6 1 1 1 , 6 1 1 1 1 1, 8 4 8 1 1 1 etc
please help me with the best automatic kpoint grid required for my system and how to determine the kind of kpoint grid to use for subsequent system calculation 
Thank you very much

Agbaoye Ridwan OlamideM.Sc. (in view)Federal University of Agriculture, Abeokuta

  
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