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

[hut... at chem.uzh.ch]

Hi Martin

The problem is not just related to equal occupations. I now realized
that you need in fact orbital derivatives and a direct minimization method.
The Berry phase polarizability adds a non-Hamiltonian term to the energy
and we cannot define a proper Hamiltonian (to be diagonalized), but have
to use gradients and direct minimization. Therefore, in CP2K only OT methods
will work. I will add a corresponding check with a proper error message to the code.

regards

Juerg
--------------------------------------------------------------
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
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-----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,
Martin

  
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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]