FERWE: Difference between revisions
No edit summary |
No edit summary |
||
| Line 8: | Line 8: | ||
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. | 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. | ||
{{NB|mind|This method requires the use of {{TAG|POTCAR}} files from the PAW dataset version 52 or later.}} | |||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|FERDO}}, | {{TAG|FERDO}}, | ||
Revision as of 13:04, 6 June 2023
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.
| Mind: This method requires the use of POTCAR files from the PAW dataset version 52 or later. |