[Pw_forum] Problem in electron pDOS calculation

[Paolo Giannozzi]

On Tue, Oct 11, 2016 at 10:33 PM, Ranasinghe, Jayangani <
jir520 at mail.usask.ca> wrote:

I am trying to calculate electron pDOS of Aluminum. It has 1s2 2s2 2p6 3s2
> 3p1 electron configuration. But in my calculation I am getting  1s and 2p
> epdos only.
>


with pseudopotentials there are no "1s" or "2p" atomic orbitals. What you
see is 3s and 3p pDOS.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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