ISMEAR: Difference between revisions

From VASP Wiki
(Created page with '{{TAGDEF|ISMEAR|-5 {{!}} -4 {{!}} -3 {{!}} -2 {{!}} -1 {{!}} 0 {{!}} [integer]>0 |1}} Description: {{TAG|ISMEAR}} determines how the partial occupancies ''f''<sub>n'''k'''</sub>…')
 
No edit summary
Line 6: Line 6:
:'''Mind''': For the Methfessel-Paxton scheme the partial occupancies can be negative.
:'''Mind''': For the Methfessel-Paxton scheme the partial occupancies can be negative.
*{{TAG|ISMEAR}}=0:  
*{{TAG|ISMEAR}}=0:  
*{{TAG|ISMEAR}}=-1:
*{{TAG|ISMEAR}}=&minus;1:
*{{TAG|ISMEAR}}=-2:
*{{TAG|ISMEAR}}=&minus;2:
*{{TAG|ISMEAR}}=-3:
*{{TAG|ISMEAR}}=&minus;3:
*{{TAG|ISMEAR}}=-4:
*{{TAG|ISMEAR}}=&minus;4:
*{{TAG|ISMEAR}}=-5:
*{{TAG|ISMEAR}}=&minus;5:


== Related Tags and Sections ==
== Related Tags and Sections ==

Revision as of 01:26, 23 May 2011

ISMEAR = -5 | -4 | -3 | -2 | -1 | 0 | [integer]>0
Default: ISMEAR = 1 

Description: ISMEAR determines how the partial occupancies fnk are set for each orbital. SIGMA determines the width of the smearing in eV.


  • ISMEAR=N (N>0): method of Methfessel-Paxton order N.
Mind: For the Methfessel-Paxton scheme the partial occupancies can be negative.

Related Tags and Sections

SIGMA


Contents