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

[Fabian Ducry]

Your cell and atom coordinates do not match. Make sure to appropriately 
enlarge the cell when adding more atoms. I think you are putting the atoms 
of two unit cells into one. Therefore, the geometry is very unphysical and 
you get a positive energy.

If you have to turn CONNECTIVITY OFF that means that there is probably an 
error in your geometry.

Fabian

On Friday, 29 May 2020 15:40:49 UTC+2, Hepsibahpriyadarshini C wrote:
>
> Hi,
> 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 <fa... at gmail.com 
> <javascript:>> 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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>>
>
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