[Q-e-developers] Ni.pbe-mt_fhi.UPF 14 4f electrons?!?

[Paolo Giannozzi]

On Sun, 2013-06-23 at 12:41 +0100, Davide Tiana wrote:

> not sure if I should have sent this here or in the general  
> mailing-list

here it is fine

> if not please someone explain me the theoretical reason why there are 
> 14electrons in the 4f shell

very simple: the format of abinit PP does not contain information about
the occupancy of atomic states, so it has to be provided manually.
It's not difficult to make a mistake in a couple of files out of 100.
There shouldn't be however no consequence, apart from a weird starting
charge.

I have uploaded new files with the correct occupancy, ar at least, this
is what I hope. Thank you for reporting this problem

Paolo

-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222