FERWE: Difference between revisions
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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| | {{NB|mind|If the calculation stops when reading {{TAG|FERWE}}, then this may be due to an automatic increase of the number of bands {{TAG|NBANDS}} in parallel calculation.}} | ||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 13:09, 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: If the calculation stops when reading FERWE, then this may be due to an automatic increase of the number of bands NBANDS in parallel calculation. |