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 with an error message when reading {{TAG|FERWE}}, then this may be due to an automatic increase of the number of bands {{TAG|NBANDS}} in parallel calculation (the new value of {{TAG|NBANDS}} is indicated in the corresponding warning message). If this is the case, then the number of occupancies provided to {{TAG|FERWE}} should be increased according to the new {{TAG|NBANDS}}.}} | ||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 13:17, 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 with an error message when reading FERWE, then this may be due to an automatic increase of the number of bands NBANDS in parallel calculation (the new value of NBANDS is indicated in the corresponding warning message). If this is the case, then the number of occupancies provided to FERWE should be increased according to the new NBANDS. |