ISMEAR: Difference between revisions
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{{TAGDEF|ISMEAR|-5 {{!}} -4 {{!}} -3 {{!}} -2 {{!}} -1 {{!}} 0 {{!}} [integer]>0 |1}} | {{TAGDEF|ISMEAR|-15 {{!}} -14 {{!}} -5 {{!}} -4 {{!}} -3 {{!}} -2 {{!}} -1 {{!}} 0 {{!}} [integer]>0 |1}} | ||
Description: {{TAG|ISMEAR}} determines how the partial occupancies ''f''<sub>n'''k'''</sub> are set for each orbital. {{TAG|SIGMA}} determines the width of the smearing in eV. | Description: {{TAG|ISMEAR}} determines how the partial occupancies ''f''<sub>n'''k'''</sub> are set for each orbital. {{TAG|SIGMA}} determines the width of the smearing in eV. | ||
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*{{TAGO|ISMEAR|-5}}: Tetrahedron method with Blöchl corrections without smearing. | *{{TAGO|ISMEAR|-5}}: Tetrahedron method with Blöchl corrections without smearing. | ||
*{{TAGO|ISMEAR|-14}}: Tetrahedron method with Fermi-Dirac smearing {{TAG|SIGMA}}. | |||
*{{TAGO|ISMEAR|-15}}: Tetrahedron method with Blöchl corrections with Fermi-Dirac smearing {{TAG|SIGMA}}. | |||
{{NB|mind|Use a [[KPOINTS|Γ-centered '''k'''-mesh]] for the tetrahedron methods.|:}} | {{NB|mind|Use a [[KPOINTS|Γ-centered '''k'''-mesh]] for the tetrahedron methods.|:}} | ||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|SIGMA}}, | {{TAG|SIGMA}}, | ||
{{TAG|EFERMI}}, | |||
{{TAG|FERWE}}, | {{TAG|FERWE}}, | ||
{{TAG|FERDO}}, | {{TAG|FERDO}}, | ||
Latest revision as of 10:34, 27 February 2025
ISMEAR = -15 | -14 | -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.
Please consider how-to guide to choose the optimal smearing technique.
Tag options
Mind: Methfessel-Paxton can yield erroneous results for insulators because the partial occupancies can be unphysical.
ISMEAR = -2: Partial occupancies are read in from the WAVECAR and kept fixed throughout run. Alternatively, you can also choose occupancies in the INCAR file with the tag FERWE (and FERDO forISPIN = 2calculations).
ISMEAR = -4: Tetrahedron method without smearing.
ISMEAR = -5: Tetrahedron method with Blöchl corrections without smearing.
Mind: Use a Γ-centered k-mesh for the tetrahedron methods.
Related tags and articles
SIGMA, EFERMI, FERWE, FERDO, SMEARINGS, Smearing technique, K-point integration