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Difference between revisions of "FERWE"

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(Created page with '{{TAGDEF|FERWE|[real array]}} Description: {{TAG|FERWE}} sets the occupancies of the states for {{TAG|ISMEAR}}=-2. ---- In case of spin-polarized calculations ({{TAG|ISPIN}}=2),…')
 
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Description: {{TAG|FERWE}} sets the occupancies of the states for {{TAG|ISMEAR}}=-2.
 
Description: {{TAG|FERWE}} sets the occupancies of the states for {{TAG|ISMEAR}}=-2.
 
----
 
----
 +
To set the occupancies specify
 +
  {{TAG|FERWE}} = 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.
 +
 
In case of spin-polarized calculations ({{TAG|ISPIN}}=2), {{TAG|FERWE}} sets the occupancies of the states in the up-spin channel. The occupancies of the states in the down-spin channel must be specified by means of the {{TAG|FERDO}}-tag.
 
In case of spin-polarized calculations ({{TAG|ISPIN}}=2), {{TAG|FERWE}} sets the occupancies of the states in the up-spin channel. The occupancies of the states in the down-spin channel must be specified by means of the {{TAG|FERDO}}-tag.
 
== Related Tags and Sections ==
 
== Related Tags and Sections ==

Revision as of 17:17, 25 May 2011

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 case of spin-polarized calculations (ISPIN=2), FERWE sets the occupancies of the states in the up-spin channel. The occupancies of the states in the down-spin channel must be specified by means of the FERDO-tag.

Related Tags and Sections

FERDO, ISMEAR


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