> Many thanks for your kind reply guiding me for corrections. I will try
> according to the suggestions given by you.
> I will like ask
Nidhi:
your question is not about "Valence configuration of samarium" anymore.
Why not mark in correspondingly, to make the mailing list better lisible?
> I wish to compute the band structure of LaS and LaAs (in first case La is
> +2 and in the later is +3)
> n=La c=car # Symbol, XC flavor,{ |r|s}
> 0.0 0.0 0.0 0.0 0.0 0.0
> 11 4 # norbs_core, norbs_valence
> 6 0 2.00 0.00 # 6s2
> 6 1 0.00 0.00 # 6p0
> 5 2 1.00 0.00 # 5d1
> 4 3 0.00 0.00 # 4f0
> 3.47 4.13 3.00 2.75 0.00 0.00
> It is for La+3. How to define it in pseudo file for La+2 ?
This looks like a definition of a pseudo (I don't know if it is good)
for a perferctly neutral La atom - and this is perfectly OK.
Why you say it is for La+3 ???
An ionicity arises in the course of chemical bonding - one atom loses
electrons, another gains; this is chemistry.
You don't need to know this in advance, when creating pseudos.
Yes you can generate a pseudo for an ionic configuration,
but it yet yon't force your atom (in a compound) into this configuration.
> And How to decide, in band structure which particular bands belong to
> which shell (s,p,d,f)
>From the analysis of eigenvectors in each k-point. Since this is not
automatized in Siesta (i.e., an option to plot "orbital-labelled bands"
or "fat bands" do not exist), a look at the partial DOS may give a clue.
Best regards
Andrei Postnikov
