[CP2K-user] &BS section in CP2K

[Chang Liu]

Hi,

I am a bit confused by the convention in the &BS section in CP2K. As in the 
example of magnetic system (slide 35) 
in https://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_hybrids.pdf 
, in order to go from Fe to Fe3+ (high spin with alpha spin more 
electrons), the following is used for the input:

&KIND Fe1 
ELEMENT Fe 
BASIS_SET DZVP-MOLOPT-SR-GTH 
POTENTIAL GTH-PBE-q16 
&DFT_PLUS_U 
L 2 
U_MINUS_J [eV] 5.0 
&END DFT_PLUS_U 
*&BS *
*&ALPHA *
*NEL +4 -2 *
*L 2 0 *
*N 3 4 *
*&END ALPHA *
*&BETA *
*NEL -6 -2 *
*L 2 0 *
*N 3 4 *
*&END BETA *
*&END BS *
&END KIND

In the neutral atom Fe, shouldn't there only be only 2 4s electrons, one 
alpha and one beta, and 6 3d electrons, 3 alpha and 3 beta? It seems the 
lines NEL just have numbers double as large as what they should be, e.g. 
NEL +4 -2 should be NEL +2 -1. If the numbers for NEL is added for both 
spin channels, one gets -6 instead of -3 (since Fe loses 3 electrons to 
become Fe3+). Could you please tell me where I get it wrong? Thanks.

BR.
Chang Liu
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