[CP2K-user] [CP2K:18248] PDOS calculation

[alberto]

Hi Matthias

Thank you so much for your help.

Alberto

Il giorno giovedì 22 dicembre 2022 alle 11:56:10 UTC+1 Matthias Krack ha 
scritto:

> Hi Alberto
>
>  
>
> These warnings appear only if you compile CP2K with the -D__CHECK_DIAG 
> flag which is part of CP2K’s sanity checks or if you set the input 
> parameter EPS_CHECK_DIAG 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#EPS_CHECK_DIAG> to 
> a value larger than zero using a CP2K binary compiled without that flag. 
> The default threshold value for a warning is 5.0E-14 and if the deviation 
> is 100 times larger, an error message is printed and the run is aborted. 
> You get a deviation of 6.0E-12 which is just above that limit for an abort. 
> I suggest to set a larger threshold value for EPS_CHECK_DIAG, because a 
> numerical deviation of about 1.0E-11 is still not serious. Alternatively, 
> you can compile CP2K without the -D__CHECK_DIAG flag to get rid of these 
> warnings completely by default, but with the option to activate that check 
> via the EPS_CHECK_DIAG keyword explicitly.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> alberto <albesan... at gmail.com>
> *Date: *Wednesday, 21 December 2022 at 22:29
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:18240] PDOS calculation
>
> Hello cp2k users,
> I tried running a density of states (PDOS) calculation.
> It's my first attempt.
> Opening the output file with emacs I read the following message:
> "The eigenvectors returned by SYEVD are not orthonormal
>  Matrix element (374, 2305) = .000000000002181
>  The deviation from the expected value 0 is 2.181E-12"
>
> For the calculation I used an optimized geometry with PBE functional.
>
> I attach input and output.
>
> Does anyone have any advice for me?
>
> Thanks
>
>
> Alberto
>
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