Element.xml in case of SOC

exciting
1

Is it necessary to define the both spin component in the element.xml (species) file for the corresponding quantum number l in order to do calculations with SOC? Such as for the valence f shell:
atomicState n=“4” l=“3” kappa=“3” occ=“2.00000” core=“false”
atomicState n=“4” l=“3” kappa=“4” occ=“1.00000” core=“false”
or for the valence d shell:
atomicState n=“5” l=“2” kappa=“2” occ=“0.50000” core=“false”
atomicState n=“5” l=“2” kappa=“3” occ=“0.50000” core=“false”

Is it allowed to define in the element.xml file a level with zero occupation? Such as
atomicState n=“6” l=“1” kappa=“1” occ=“0.00000” core=“false”

2

Yes, all of these definitions are allowed, but it is not necessary to divide the electron over the total angular momenta as in the first 2 examples. The attribute core tells that the shell is included in the valence. The occupation numbers (assuming core=“false”) are used just for generating the density for the initial guess.