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How to choose ISMEAR for an unknown system
Posted: Thu Nov 30, 2006 9:04 am
by forwordom
From the Guide of vasp ,i get to know i should choose ISMEAR=-5or0(for supercell) for semiconductor and insulator and use ISMEAR=1or 2 for relaxation of metals ,but i don't know what properties about system ,how should i choose values of ISMEAR for relaxation ?
How to choose ISMEAR for an unknown system
Posted: Thu Nov 30, 2006 2:29 pm
by admin
In case you really don't know, make a test calculation, have a look at the electronic structure, and choose ISMEAR appropriately then.
How to choose ISMEAR for an unknown system
Posted: Thu Nov 30, 2006 2:34 pm
by admin
In case you really don't know, make a test calculation, have a look at the electronic structure, and choose ISMEAR appropriately then.