How can cp2k compute Born effective charges

zhj... at gmail.com zhj... at gmail.com
Fri May 27 12:22:23 UTC 2016


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 
<https://manual.cp2k.org/cp2k-3_0-branch/CP2K_INPUT/FORCE_EVAL.html>/
PROPERTIES 
<https://manual.cp2k.org/cp2k-3_0-branch/CP2K_INPUT/FORCE_EVAL/PROPERTIES.html>
/FIT_CHARGE 
<https://manual.cp2k.org/cp2k-3_0-branch/CP2K_INPUT/FORCE_EVAL/PROPERTIES/FIT_CHARGE.html>
 ??

Any ideas ?
Thanks,
Jiangsu Zhen
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