[CP2K-user] PERIODIC_EFIELD does not work with Mixing
archm... at gmail.com
Tue Dec 11 23:17:54 CET 2018
The behavior you observe is reproducible, and if you check the page
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.
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
> Best regards,
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