Hi Vasp users.............
What does the negative occupancy in OUTCAR file represent? how can it be avoided?
about the occupancy in no. of bands in OUTCAR file
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Isha
about the occupancy in no. of bands in OUTCAR file
Last edited by Isha on Wed Jun 30, 2010 10:03 am, edited 1 time in total.
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forsdan
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about the occupancy in no. of bands in OUTCAR file
Negative occupancy is unphysical and should be avoided. The negative occupancy usually arises from the smearing scheme; the Methfessel-Paxton scheme of a low order is a well-known example where this sometimes occurs. So if you use the Methfessel-Paxton scheme with a low order (say 1), I would advise you to increase the order systematically to see if your negative occupancies disappear.
Cheers,
/Dan
<span class='smallblacktext'>[ Edited Wed Jun 30 2010, 05:55PM ]</span>
Cheers,
/Dan
<span class='smallblacktext'>[ Edited Wed Jun 30 2010, 05:55PM ]</span>
Last edited by forsdan on Wed Jun 30, 2010 3:53 pm, edited 1 time in total.