[ase-users] computational 2D materials database

[Kristian Sommer Thygesen]

Dear Chengjun

That is indeed a good question. Filip, this must be a mistake. Could you please fix it.

Thanks
Kristian



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Kristian Sommer Thygesen
Professor, Head of Section
Department of Physics
Technical University of Denmark
Fysikvej, Building 307
DK-2800 Kgs Lyngby, Denmark
Mobile +45 2561 5706
thygesen at fysik.dtu.dk<applewebdata://91BEEC8C-E23A-4BA5-B9F3-104D988D0B15/teve@dtu.dk>

From: <ase-users-bounces at listserv.fysik.dtu.dk<mailto:ase-users-bounces at listserv.fysik.dtu.dk>> on behalf of Chengjun Jin <chengjun at chem.ku.dk<mailto:chengjun at chem.ku.dk>>
Date: Tuesday 19 January 2016 10:36
To: ase <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>>
Subject: [ase-users] computational 2D materials database

Dear all,

Regarding the computational 2D materials database, Link: https://cmr.fysik.dtu.dk/c2dm/c2dm.html#c2dm

I am wondering why the DFT direct band gap is 0 eV for all the 2D materials(key: dir_gap)?

If I want to extract the metallic phases calculated with DFT xc, should I just use key: ind_gap?

Regards,
Chengjun

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