[Pw_forum] a question on pseudopotential generation

[Yue-Wen Fang]

Year, i've got its meaning with your interpretation. Thank you very much!


2013/3/12 Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>

> 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
>
> _______________________________________________
> 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!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130315/21221004/attachment.html>