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/
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Institut des NanoSciences de Paris (INSP)
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//
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------------------------------------------------------------------------
*发件人:* users <[email protected]> 代表 Zhou
Jianqiang <[email protected]>
*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 <[email protected]> 代表 Lucas
Nicolás Lodeiro Moraga <[email protected]>
*发送时间:* 2019年2月28日 15:44
*收件人:* [email protected]
*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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