How can I check my KPOINTS
Posted: Sat Apr 21, 2012 3:02 am
Hello all,
I made a supercell of 92 Pt atoms and used KPOINTS 1 8 1 and ran it first just for relaxation, it made 25 iteration but the energy was changing crazily some times to 30 kev and got very bad result.
Does any one knows the reason of that? do you think it is because of KPOINTS?
I really appreciate any help,
Regards,
I made a supercell of 92 Pt atoms and used KPOINTS 1 8 1 and ran it first just for relaxation, it made 25 iteration but the energy was changing crazily some times to 30 kev and got very bad result.
Does any one knows the reason of that? do you think it is because of KPOINTS?
I really appreciate any help,
Regards,