[CP2K-user] [CP2K:13423] Re: PDOS - plotting

Hepsibahpriyadarshini C heps... at srmist.edu.in
Fri May 29 13:40:31 UTC 2020

I have attached my input and output files for your reference. Can you
kindly let me know..
The total energy is too high!!

On Fri, May 29, 2020 at 6:57 PM Fabian Ducry <fabia... at gmail.com> wrote:

> Hi,
> Yes, it is certainly possible to calculate the PDOS for any number of
> atoms. I guess that you have a mistake in your input geometry and/or the
> SCF did not converge. But without your input files that's impossible to
> tell.
> Fabian
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