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

[Axel Kohlmeyer]

On Sun, Apr 7, 2013 at 3:03 PM, Yue-Wen Fang <yuewen.fang at gmail.com> wrote:

> 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!
>

you cannot find it, because there is no such string. as lorenzo said the
"config" string *in* the _&input_ namelist defines the all-electron
configuration, regardless of what you want to put into core or valence. the
latter is defined in the lines *after* the _&inputp_ namelist. the atomic
code comes with lots of examples. please read them carefully.

axel.


>
>
>
> 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
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
>
> ------------------------------------------------------------------------------------------------------------
> 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!
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130407/9fc830e0/attachment.html>