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. | ||
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To set the occupancies specify | To set the occupancies, specify | ||
{{TAG|FERWE}} = f(1) f(2) f(3) ... f({{TAG|NBANDS}}×N<sub>'''k'''</sub>) | {{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. | The occupancies must be specified for all bands and k-points. The band-index runs fastest. The occupancies must be between 0 and 1. | ||
Revision as of 02:28, 26 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.