FERWE: Difference between revisions
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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 | 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. | In the case of spin-polarized calculations ({{TAG|ISPIN}}=2), {{TAG|FERWE}} sets the occupancies of the states in the up-spin channel. Specify the occupancies of the states in the down-spin channel by means of the {{TAG|FERDO}} tag. | ||
== Related | == Related tags and articles == | ||
{{TAG|FERDO}}, | {{TAG|FERDO}}, | ||
{{TAG|ISMEAR}} | {{TAG|ISMEAR}} | ||
Revision as of 11:03, 6 April 2022
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 the case of spin-polarized calculations (ISPIN=2), FERWE sets the occupancies of the states in the up-spin channel. Specify the occupancies of the states in the down-spin channel by means of the FERDO tag.