FERDO: Difference between revisions

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Description: {{TAG|FERDO}} sets the occupancies of the states in the down-spin channel for {{TAG|ISMEAR}}=-2 and {{TAG|ISPIN}}=2.
Description: {{TAG|FERDO}} sets the occupancies of the states in the down-spin channel for {{TAG|ISMEAR}}=-2 and {{TAG|ISPIN}}=2.
----
----
To set the occupancies specify
To set the occupancies, specify
   {{TAG|FERDO}} = f(1) f(2) f(3) ... f({{TAG|NBANDS}}&times;N<sub>'''k'''</sub>)
   {{TAG|FERDO}} = f(1) f(2) f(3) ... f({{TAG|NBANDS}}&times;N<sub>'''k'''</sub>)
The occupancies must be specified for all bands and k-points. The band-index runs fastest. The occupancies must be between 0 and 1.
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.
Specify the occupancies of the states in the spin-up channel by means of the {{TAG|FERWE}} tag.
== Related Tags and Sections ==
{{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}}.}}
{{TAG|FERDO}},
 
== Related tags and articles ==
{{TAG|FERWE}},
{{TAG|ISMEAR}}
{{TAG|ISMEAR}}
----
[[The_VASP_Manual|Contents]]


[[Category:INCAR]]
{{sc|FERDO|Examples|Examples that use this tag}}
 
[[Category:INCAR tag]][[Category:Electronic occupancy]][[Category:Density of states]]

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.

Related tags and articles

FERWE, ISMEAR

Examples that use this tag