Requests for technical support from the VASP group should be posted in the VASP-forum.

Difference between revisions of "FERWE"

From Vaspwiki
Jump to navigationJump to search
Line 3: Line 3:
 
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
+
To set the occupancies, specify
 
   {{TAG|FERWE}} = f(1) f(2) f(3) ... f({{TAG|NBANDS}}&times;N<sub>'''k'''</sub>)
 
   {{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.
 
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

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


Contents