[Pw_forum] nelup and neldw

[Adriano.Mosca.Conte at roma2.infn.it]

Dear SKS,
I read the question that you posed on the pwforum. I would like to stress
the fact that nelup and neldw flags are only usful for isolated molecules
or atoms in which you have not k-points. and also for isolated molecules
it is not always necessary to use it; for example for the double decker I
didn't use this machinery. It was only necessary for Tb_2 an TbAu that are
systems with lot of states near the Fermi Energy and therefore really
difficult to make converge. If you want I can try to find an input of TbF3
that is a molecular solid or at least an output in such a way to
reconstruct the input to make the tests. This is a much easier system to
treat. I only nead a few hours because this morning I am really buisy but
I should be able to send you the input later together with the nonmagnetic
Tb_2 (I hope! As I said it is not an easy system to treat).
Adriano

>  Dear all,
>
>  The fixed occupations and lsda need nelup and neldw, and
>  the phonon code with constrained magnetization is not yet available.
>  Does it imply that the phonon calculation  is not possible
>  for  fixed occupations and lsda????
>
>
> regards,
> S. K. Saha
> JNCASR
> BANGALORE
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