[CP2K:7805] How can cp2k compute Born effective charges

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri May 27 13:23:46 UTC 2016


there is no direct possibility to calculate Born effective charges
with CP2K. However, internally the polarizability derivatives are
calculated for MD or geometry optimization with constant E fields.
So you can either hack the code or use finite differences on the
polarizability output.


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: zhj... at gmail.com
Sent by: cp... at googlegroups.com
Date: 05/27/2016 02:22PM
Subject: [CP2K:7805] How can cp2k compute Born effective charges

Hi,I want to compute Spontaneous polarization of ferroelectric, but I cannot find any commands to do this in cp2k, so I want to use Born effective charges to compute Spontaneous polarization, but I don't know which commands can be used. It's the FORCE_EVAL/PROPERTIES/FIT_CHARGE ??
Any ideas ?Thanks,Jiangsu Zhen


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