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How can I check my KPOINTS

Posted: Sat Apr 21, 2012 3:02 am
by Leny
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,

How can I check my KPOINTS

Posted: Tue Apr 24, 2012 2:02 pm
by admin
this is definitely NOT an energy fluctuation that might be explained by Brillouin zone sampling grids. However, without any details of your calculation, one cannot tell what happens

How can I check my KPOINTS

Posted: Tue Apr 24, 2012 4:45 pm
by Leny
I am dealing with fc110 Pt supercell I cut it each time like that to get one super cell with one microfacet and so on until 11 microfacets, for first 5 ones it went fine but now for the others I get this strange move in energy, I am using the same INCAR file as before and I don?t see any strange thing in my POSCAR !!!