FERDO: Difference between revisions
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Specify the occupancies of the states in the spin-up channel by means of the {{TAG|FERWE}} tag. | Specify the occupancies of the states in the spin-up channel by means of the {{TAG|FERWE}} tag. | ||
{{NB|mind|If the calculation stops with an error message when reading {{TAG|FERDO}}, 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|FERDO}} should be increased according to the new {{TAG|NBANDS}}.}} | {{NB|mind|If the calculation stops with an error message when reading {{TAG|FERDO}}, 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|FERDO}} should be increased according to the new {{TAG|NBANDS}}.}} | ||
Latest revision as of 10:12, 17 October 2024
FERDO = [real array]
Description: FERDO sets the occupancies of the states in the down-spin channel for ISMEAR=-2 and ISPIN=2.
To set the occupancies, specify
FERDO = 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.
Specify the occupancies of the states in the spin-up channel by means of the FERWE tag.
| Mind: If the calculation stops with an error message when reading FERDO, 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 FERDO should be increased according to the new NBANDS. |