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
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Leny
How can I check my KPOINTS
Last edited by Leny on Sat Apr 21, 2012 3:02 am, edited 1 time in total.
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How can I check my KPOINTS
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
Last edited by admin on Tue Apr 24, 2012 2:02 pm, edited 1 time in total.
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Leny
How can I check my KPOINTS
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 !!!
Last edited by Leny on Tue Apr 24, 2012 4:45 pm, edited 1 time in total.