[CP2K-user] PERIODIC_EFIELD does not work with Mixing

Anton Kudelin archm... at gmail.com
Tue Dec 11 23:17:54 CET 2018


Dear Martin,

The behavior you observe is reproducible, and if you check the page 
<https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PERIODIC_EFIELD.html> 
of the user manual you find the answer: "*IMPORTANT: Can only be used in 
combination with OT. Can not be used in combination with RTP or EMD.*" A 
metallic system can be treat with OT if preconditioned correctly.

Bests,
Anton K.

среда, 12 декабря 2018 г., 0:12:59 UTC+3 пользователь M. Brehm написал:
>
> Dear Community,
>
> recently, I noticed that the &PERIODIC_EFIELD section does not seem to 
> work with any &MIXING approach. With &OT, it works as expected.
>
> Please find attached a minimal example input file and two log files (one 
> with &OT, the other with &MIXING). If mixing is active, I always obtain 
> segmentation faults. The attached logfiles were run with a 2017 CP2k 
> version, but I observe the same crash with a more recent version from a few 
> months ago.
>
> Can you reproduce this behavior? If so: How easy would it be to fix it? It 
> would be highly desirable to have a periodic field available with &MIXING, 
> as this would enable to compute IR, Raman, VCD, and ROA spectra of bulk 
> phase systems which contain semiconducting or metallic parts (where &OT 
> fails).
>
> Best regards,
> Martin
>
>
>
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