How to choose ISMEAR for an unknown system
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forwordom
How to choose ISMEAR for an unknown system
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 ?
Last edited by forwordom on Thu Nov 30, 2006 9:04 am, edited 1 time in total.
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admin
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How to choose ISMEAR for an unknown system
In case you really don't know, make a test calculation, have a look at the electronic structure, and choose ISMEAR appropriately then.
Last edited by admin on Thu Nov 30, 2006 2:29 pm, edited 1 time in total.
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admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
How to choose ISMEAR for an unknown system
In case you really don't know, make a test calculation, have a look at the electronic structure, and choose ISMEAR appropriately then.
Last edited by admin on Thu Nov 30, 2006 2:34 pm, edited 1 time in total.