ISMEAR: Difference between revisions
(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>…') |
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:'''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}}= | *{{TAG|ISMEAR}}=−1: | ||
*{{TAG|ISMEAR}}= | *{{TAG|ISMEAR}}=−2: | ||
*{{TAG|ISMEAR}}= | *{{TAG|ISMEAR}}=−3: | ||
*{{TAG|ISMEAR}}= | *{{TAG|ISMEAR}}=−4: | ||
*{{TAG|ISMEAR}}= | *{{TAG|ISMEAR}}=−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.