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Title	Christoph
Description	Skip to content Christoph Wolf Menu Home Contact Hybrid band structure calculations (QE 7.0 update) Dear all, I have received several emails and comments
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christoph-wolf.at bewertung

Euro€2,755

Zuletzt aktualisiert: 2022-06-06 19:28:49

christoph-wolf.at hat Semrush globalen Rang von 11,458,289. christoph-wolf.at hat einen geschätzten Wert von € 2,755, basierend auf seinen geschätzten Werbeeinnahmen. christoph-wolf.at empfängt jeden Tag ungefähr 551 einzelne Besucher. Sein Webserver befindet sich in United States mit der IP-Adresse 192.0.78.24. Laut SiteAdvisor ist christoph-wolf.at sicher zu besuchen.

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HtmlToTextCheckTime:2022-06-06 19:28:49

Skip to content Christoph Wolf Menu Home Contact Hybrid band structure calculations (QE 7.0 update) Dear all, I have received several emails and comments reporting issues with the pw.x + open_grid.x + wannier90 approach for band structure calculations with hybrid XC functionals. I decided to quickly test the latest version of QE and found that all is well – at least for my simple test case. The attached run file will let you calculate the bands of bulk MgO with hybrid functionals (I tested HSE, B3LYP and PBE0 but that choice was entirely arbitrary and does not reflect any meaningful selection). I also tested that both, norm-conserving (ONCV) and ultrasoft/PAW pseudopotentials work at this stage and found no problem. Below you will see the bands obtained for the ONCV case – note that this is just a test of the code’s capabilities and not converged (wiggles in the bands indicate that the wannierization failed to localize the states sufficiently which might require adjustment of the

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