[QE-users] 答复: 答复: WEST CODE 3.0

[José C. Conesa]

Hi,

In any case, the most recent version of West seems to be 3.1.1. Maybe 
the problem does not appear with it. You might try.

JC Conesa


El 28/02/2019 a las 17:24, Zhou Jianqiang escribió:
> I just have a quick look at the WEST manual, the GW on HES06 should be 
> correctly implemented... Sorry for my previous fast reply.
>
> Sky
>
> /--------------------------------------------------------------------------------------------------/
> /Jianqiang (Sky) ZHOU/
> /European Theoretical Spectroscopy Facility
> Institut des NanoSciences de Paris (INSP)
> //
>
>
>       Sorbonne Université - Case 840 - 4 place Jussieu
>
> //
> Barre 2232, étage 2, pièce 11
> 75005 PARIS
> /
> /http://etsf.polytechnique.fr/People/Sky 
> <https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>/
> /tel : +33 (0)1 69 33 44 85/
> ------------------------------------------------------------------------
> *发件人:* users <users-bounces at lists.quantum-espresso.org> 代表 Zhou 
> Jianqiang <jqzhou_hit at hotmail.com>
> *发送时间:* 2019年2月28日 15:54
> *收件人:* Lucas Nicolás Lodeiro Moraga; Quantum Espresso users Forum
> *主题:* [QE-users] 答复: WEST CODE 3.0
> Hi Lucas,
>
> Normally GW is done on top of KS-LDA. You want to do GW on top of 
> hybrid functionals whose validity needs to be carefully checked, 
> because of double counting in the two approximations. I am not aware 
> of the WEST code maybe their GW implementation already takes into 
> account the exchange included in different hybrid functionals like 
> HSE06. If not this might explain the discrepancies in your benchmark.
>
> Cheers,
>
> Sky
>
> /--------------------------------------------------------------------------------------------------/
> /Jianqiang (Sky) ZHOU/
> /European Theoretical Spectroscopy Facility
> Institut des NanoSciences de Paris (INSP)
> //
>
>
>       Sorbonne Université - Case 840 - 4 place Jussieu
>
> //
> Barre 2232, étage 2, pièce 11
> 75005 PARIS
> /
> /http://etsf.polytechnique.fr/People/Sky 
> <https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>/
> /tel : +33 (0)1 69 33 44 85/
> ------------------------------------------------------------------------
> *发件人:* users <users-bounces at lists.quantum-espresso.org> 代表 Lucas 
> Nicolás Lodeiro Moraga <lucas.lodeiro at ug.uchile.cl>
> *发送时间:* 2019年2月28日 15:44
> *收件人:* users at lists.quantum-espresso.org
> *主题:* [QE-users] WEST CODE 3.0
> Hello community.
>
> I want to do a G0W0 calculation over HSE06 and PBE0 calculation, with 
> WEST code (version 3.0), but I'm facing some difficulties and 
> discrepancies.
>
> After I have done a G0W0 over PBEsol and PBE calculation over the same 
> structure (system) and the required time to complete the calculation 
> it is around 24 hrs, but in hybrid case the time is absurdly greater. 
> Is this normal?.
> On the other hand, I have done a benchmark for an simple system, and i 
> found discrepances in the quasi-particle energy (about 0.1 and 1.0 eV) 
> between Gamma and GammaComplex (Kpoints = Gamma and Kpoints = 
> Automatic 1 1 1 0 0 0 respectively).
>
> I read the Govoni's papers, and send to him some doubts, but he did 
> not answer to me, for that I ask here. There are somebody with 
> experience in WEST code?
> I need someone with whom I can talk about these issues and give feedback.
>
> Regards!
>
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-- 
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766



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