I am doing 'scf' calculations to find the electron density distribution in a MOF unit cell. I found a sample input and ran the simulations for my system. My system has 42 atoms in the unit cell, and lattice parameter a=b=15, and c=6. Can some one explain, in layman terms, about k-points, and Kinetic energy cutoff; how should I choose them for my system? I am new to chemistry (chemical engineering background). As of now, I have taken KE cutoff as 500 eV, and 4*4*4 k-points.
Thanks and regards,
Suvardhan
You should perform self-consistent calculations with a different set of K-points and cutoff energy in order to get the right values for your system. As I can see, you are new in the calculations, as far as I know, there are very good tutorials for QE. So, I would suggest following a Hands-on or a tutorial for QE.
Regards
Dear Lopez,
Could you please tell me the effect of K-points and cutoff energy on the properties of matter?
Sinhué López
The important parameters comes from the pseudopotentials. I suggest you to see relevant papers about your application and choose accordingly. As different PPs lead to different results.
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