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Difference between revisions of "FERDO"

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(Created page with '{{TAGDEF|FERDO|[real array]}} 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 o…')
 
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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.
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The occupancies of the states in the spin-up channel must be specified by means of the {{TAG|FERWE}}-tag.
 
== Related Tags and Sections ==
 
== Related Tags and Sections ==
 
{{TAG|FERDO}},
 
{{TAG|FERDO}},

Revision as of 17:22, 25 May 2011

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.

The occupancies of the states in the spin-up channel must be specified by means of the FERWE-tag.

Related Tags and Sections

FERDO, ISMEAR


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