[QE-users] 答复: WEST CODE 3.0

[Zhou Jianqiang]

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

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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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