Total dipole/Wannier centers print in cp2k 2.3
jahodov... at gmail.com
Fri Jun 28 02:28:39 CEST 2013
I've been told I can get a total dipole file containing delta dipoles and
these can be postprocessed via FT from a CPMD utility (and unit conversion)
to obtain vibrational frequencies.
(This is an attempt to get a comparison as I've got reasonable IR spectrum
simply from NORMAL_MODES where all the modes fit but for some reason the
only one most characteristic frequency is strangely shifted like 500 cm-1
to low frequencies...this happens only in one of my several model systems.
I've been trying to improve convergence criteria or basis sets or adding
vdw correction but either no help or no convergence even after like more
than one week on the wall...)
To get this I should run MD and print out TOTAL_DIPOLE, with reference to
centers of atomic charges. I've tried to get dipoles and wannier centres
according to what I've found while searching this google group, but I have
only managed to get it run with ENERGY calculation, not MD, and as it is
just a trial and error I got a bit lost and cannot really see what am I
doing wrong. Could you please somebody help?
CUTOFF [Ry] 450
I've also tried it with no specification of filename or each or common
iteration levels, also for nonperiodic case with MT poisson solver but I
never get any file or part of the output mentioning dipole or wannier
centres. Quite sure the mistake is something really stupid, but I've been
just spending few nights on it and still cannot figure it out.
Any help would be much appreciated!
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