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

alberto albesantonocito at gmail.com
Wed Dec 21 21:23:02 UTC 2022

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?



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