[CP2K-user] [CP2K:14101] Print total DOS?

[Krack Matthias (PSI)]

Hello Nick

The print keyword DOS<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/DOS.html> was only implemented in Jan 2020, i.e. after the release of CP2K v7.1, and thus it is only available in the current CP2k development version 8.0.

HTH

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Nicholas Winner
Sent: Freitag, 23. Oktober 2020 07:36
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:14101] Print total DOS?

Hello all,

The manual indicates that force_eval/dft/print/dos can be used to print the total density of states, but, when I include this section in my input file, cp2k says it is unrecognized.

Any insight on how to rectify this? I can always sum up the PDOS data, but it seems strange that the overall dos could not be printed by the program.

Thanks,
Nick Winner
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