[Pw_forum] a question on pseudopotential generation

[Lorenzo Paulatto]

rho_valence is just the valence charge of the atom, in the configuration
use to generate the pseudopotential

i.e. the sum of rho_valence(r) = \sum occ |phi(r)|^2
where \sum is done over all the phi that are in the pseudopotential
generation configuration, and occ is it's occupation

On 12 March 2013 14:46, Yue-Wen Fang <yuewen.fang at gmail.com> wrote:

> Dear Dr. Lorenzo Paulatto
> Thank you! In the tutorial* INPUT_LD1.html*, it says that
> rcore REAL
>
> Matching radius (a.u.) for the smoothing of the core charge.
> If not specified, the matching radius is determined
> by the condition:  rho_core(rcore) = 2*rho_valence(rcore)
>
> In other words, if i donnot give a value to rcore, the default value is
> related to rho_valance, but i have not found the meaning of rho_valence,
> can you explain it for me?
> Thanks!
>
>
> 2013/3/12 Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
>
>> On 12 March 2013 13:14, Yue-Wen Fang <yuewen.fang at gmail.com> wrote:
>> > I really don not know how to understand "push slightly outwards"?
>>
>> make it larger
>>
>> > In addition, why to try rcore=2.0 but not other values?
>>
>> 2.0 is an example, try other values too
>>
>> 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. 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130312/20be9fd2/attachment.html>