> 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 wis
> Hi,
>
> I have made the changes according to u and defined the pseudo of Sm as
Hi -
If "u" refers to me, mind that I never advised you on the pseudo radii
for Sm...
I only meant that inclusing 4f is technically no error - but it will
probably lead to physically wrong results. Whatever...
Regard
Right!!! Sorry!!
On Wed, Apr 9, 2008 at 1:58 PM, Eduardo Anglada <[EMAIL PROTECTED]> wrote:
>
> >
> > Excuse-me, but have u noticed that you cut off for all basis is ZERO?!
> > It means that all of your electrons are confined to the nucleous...
> >
>
> Sorry but, No. It means: use siesta heuristi
Dear user,
Many thanks for your reply. I am not able to understand, where I have choosen
cutoff for all basis is 0. Kindly specificly gude me so I can make necessary
changes at appropriate place to get proper output.
Regards,
Nidhi
N H <[EMAIL PROTECTED]> wrote: Dear Nidhi ..
Excuse-me, bu
Excuse-me, but have u noticed that you cut off for all basis is ZERO?!
It means that all of your electrons are confined to the nucleous...
Sorry but, No. It means: use siesta heuristics (energy shift and split
norm) in order to determine the rc.
Regards,
Eduardo
all of then, n this wa
Dear Nidhi ..
Excuse-me, but have u noticed that you cut off for all basis is ZERO?!
It means that all of your electrons are confined to the nucleous...
all of then, n this way u have no bonds formation and a huge
electronic repulsion I would say ... U need to especiffy your cut off
radius resoana
Many thanks for your kind reply guiding me for corrections. I will try
according to the suggestions given by you.
I will like ask
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}
You mix up several things; I doubt it will help to resolve your problems
but let us address them one by one.
Sm valence configuration. 4f states are quite localized and
probably (in reality, not in DFT the calculation) are not any near
to the band gap. If you include them in valence states and in
Nidhi,
If you need 4f in the valence as semicore, then your line should have
something like
n=4 3 2
4f, double-zeta. Of course the number of zetas can vary, as well as the
number of polarization functions. What is the electronic configuration of
your Sm pseudo?
Marcos
Vous avez écrit / You
Hi to all,
Dear users, as we know the valence configuration of Sm is 4f6,6s2. In order to
combine it with chalcogenides it is necessary to make the net ionic charge of
Sm to 2, means we have to consider the 4f6 in the core. When we define the PAO
basis set as
%block PAO.Basis
Sm 2
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