[CP2K-user] [CP2K:15510] Reference point in periodic xTB dipole moment?

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Jun 8 12:41:56 UTC 2021


- the default reference point is (0,0,0).
- the TRUNK version now prints the reference point also for TB
- be aware that periodic dipoles are not fully tested, please
  report any occurring problems


Juerg Hutter 
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

-----"'Udo Schmitt' via cp2k" <cp... at googlegroups.com> wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "'Udo Schmitt' via cp2k" <cp... at googlegroups.com>
Date: 06/04/2021 08:08AM
Subject: [CP2K:15510] Reference point in periodic xTB dipole moment?

Hi there,

would it be possible to also (screen) output the reference point used for the dipole moment computation in the xTB module (as e.g. in the GPW/GAPW case)? Currently it is not 100% clear to me what default value is getting employed.

 TB_DIPOLE| Dipole type                                   periodic (Berry phase)
 TB_DIPOLE| Moment [a.u.]          -0.96416065      -6.57129524      -5.61317653
 TB_DIPOLE| Moment [Debye]         -2.45065171     -16.70256489     -14.26727028
 TB_DIPOLE| Derivative [a.u.]      -0.00037444      -0.00034173       0.00033446


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