[CP2K-user] [CP2K:11039] PERIODIC_EFIELD does not work with Mixing

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Dec 12 07:56:20 UTC 2018

Dear Martin

thanks for reporting this bug. I will have a look as soon as possible.

A related problem is that the Berry phase dipole only works with
equal occupation for all states (same for OT). This means the
smearing option is not possible (metals!), but simple diagonalization
schemes without smearing should work.

best regards

Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "M. Brehm" 
Sent by: cp... at googlegroups.com
Date: 12/11/2018 10:13PM
Subject: [CP2K:11039] PERIODIC_EFIELD does not work with Mixing

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,

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[attachment "input.txt" removed by Jürg Hutter/at/UZH]
[attachment "log_ot.out" removed by Jürg Hutter/at/UZH]
[attachment "log_mixing.out" removed by Jürg Hutter/at/UZH]

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