[Pw_forum] How to add semicore state electron to valance state?

[Yue-Wen Fang]

Dear Paulatto,

i have not found the *configuration* tag after &INPUTP namelist, and
the *config
*after &INPUT namelist is

A string with the electronic configuration.


regards!



2013/4/7 Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>

>  On 04/07/2013 06:57 AM, Yue-Wen Fang wrote:
>
> During pp's generation, i want to add the semicore state electron to the
> valance state, but the core state will be changed.
> Taking strontium electronic configuration as an example, the ground state
> config of Sr atom is [Kr]5s2, but after all-electron calculation, i think
> we must add 4s and 4p semicore state should included in valance state. If i
> set the electron config like [Ar]3d10 4s2 4p6 5s2, this pp would be very
> hard and poor transferability because the 3d state is much deeper than 4s
> and 4p state.
> Then how to set this kind of electronic configuration?
>
>  Dear Yue-Wen Fang,
> the core/valence partition is not determined by the "config" variable, but
> by the configuration you specify after the &inputp namelist. Let's take
> Tantalum as an example, you can specify its all-electron configuration as
>
> [Xe] 4f14 5d3 6s2
>
> or
>
> [Kr] 5s2 4d10 5p6 4f14 5d3 6s2
>
> it does not matter. The states that go to valence have to be specified
> later on.
>
> bests
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>
>
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-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<http://clpm.ecnu.edu.cn/>
East China Normal University <http://www.ecnu.edu.cn/english/>
Phone: +86-18321726131
I will persist until I succeed!
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