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Difference between revisions of "FERDO"

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(Related Tags and Sections)
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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.
 
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To set the occupancies specify
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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.

Revision as of 02:28, 26 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

FERWE, ISMEAR


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