Applying electric field

flo fsch... at pci.uzh.ch
Thu Aug 12 14:20:36 CEST 2010


There are two important points. At first Hanning Chen is right, the
current implementation uses a time dependent electric field.
Performing geometry optimizations, there is no time, therefore this
definition of the electric field is meaningless. The second problem
Hanning mentions is, that ionic structures don't have a minimum in
energy in electric fields (thats why they start to translate). A
neutral structure should be possible to optimize, but in the EFIELD
part, it was only implemented for dynamics as it was mainly meant to
be used in combination with TDDFT methods.

If you really want to try to optimize your structure in an electric
field, you should try to use the EXTERNAL_POTENTIAL. I haven't used
this feature yet, but from my understanding it should do what you
want.

A proper implementation of a static periodic field, which can be used
for MD and geometry optimizations is on my to do list, but I don't
know, when I will finish it.

regrads

Flo


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