On Thursday, December 3, 2015 11:41 AM, Ridwan Agbaoye
<[email protected]> 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
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
