FERWE: Difference between revisions
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Description: {{TAG|FERWE}} sets the occupancies of the states for {{TAG|ISMEAR}}=-2. | Description: {{TAG|FERWE}} sets the occupancies of the states for {{TAG|ISMEAR}}=-2. | ||
---- | ---- | ||
To set the occupancies specify | |||
{{TAG|FERWE}} = f(1) f(2) f(3) ... f({{TAG|NBANDS}}×N<sub>'''k'''</sub>) | |||
The occupancies must be specified for all bands and k-points. The band-index runs fastest. The occupancies must be between 0 and 1. | |||
In case of spin-polarized calculations ({{TAG|ISPIN}}=2), {{TAG|FERWE}} sets the occupancies of the states in the up-spin channel. The occupancies of the states in the down-spin channel must be specified by means of the {{TAG|FERDO}}-tag. | In case of spin-polarized calculations ({{TAG|ISPIN}}=2), {{TAG|FERWE}} sets the occupancies of the states in the up-spin channel. The occupancies of the states in the down-spin channel must be specified by means of the {{TAG|FERDO}}-tag. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 17:17, 25 May 2011
FERWE = [real array]
Description: FERWE sets the occupancies of the states for ISMEAR=-2.
To set the occupancies specify
FERWE = f(1) f(2) f(3) ... f(NBANDS×Nk)
The occupancies must be specified for all bands and k-points. The band-index runs fastest. The occupancies must be between 0 and 1.
In case of spin-polarized calculations (ISPIN=2), FERWE sets the occupancies of the states in the up-spin channel. The occupancies of the states in the down-spin channel must be specified by means of the FERDO-tag.