FERDO: Difference between revisions

Latest revision as of 09:59, 24 February 2025

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×N_k)

The occupancies must be specified for all bands and k points. The band-index runs fastest. The occupancies must be between 0 and 1. FERDO has the same format as FERWE, please consider the notes on that page when setting FERDO.

@@ Line 6: / Line 6: @@
    {{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.
+{{TAG|FERDO}} has the same format as {{TAG|FERWE}}, please consider the notes on that page when setting {{TAG|FERDO}}.
-Specify the occupancies of the states in the spin-up channel by means of the {{TAG|FERWE}} tag.
-{{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}}.}}
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