[CP2K-user] [CP2K:18240] PDOS calculation

[Krack Matthias]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of alberto <albesantonocito at gmail.com>
Date: Wednesday, 21 December 2022 at 22:29
To: cp2k <cp2k 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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