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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