[Wien] 4f in core

[Andrei Postnikov]

On Thu, 14 Aug 2003, Dr. B.R.Sahu wrote:

|
| Dear wien users
|
|      I have a system with Tantalum(xenon core, 4f orbital full(14
| electrons), 5d and 6s valence).
|
| instgen put 4f orbitals in valence subset of the basis. We would
| like to put it in core ie ([xe]4f) as core.
|
| Do I have to go for "open core" treatment explained in FAQ or there
| is a way to get around without open core or LDA+U treatment.


This is not an open core, so you can change by hand your
 .inc (add two lines for 4f orbitals),
 .in1 (remove l=3 line from the valence orbitals) and
 .in2 (correct total number of valence electrons)

- but why do you want this??? 4f in Ta are quite impoerant,
at least for correct total energies.

Good luck,

Andrei Postnikov