[ase-users] computational 2D materials database

Chengjun Jin chengjun at chem.ku.dk
Tue Jan 19 10:36:51 CET 2016


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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