[CP2K-user] [CP2K:17942] Get band gap with OT

[Krack Matthias (PSI)]

Hi Frank

Check https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MO_CUBES.html
e.g. add the following print section


   &MO_CUBES on

    NHOMO -1

    NLUMO -1

    WRITE_CUBE off

   &END MO_CUBES

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of mdsimula... at gmail.com <mdsimulationgroup at gmail.com>
Date: Thursday, 27 October 2022 at 01:29
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:17942] Get band gap with OT
Hi,

How can I get the band gap while using the OT SCF minimizer?

Thanks,
Frank
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