[CPMD-list] DIPOLE FILE

[Axel Kohlmeyer]

>>> "AA" == A Alaka <A.Alaka> writes:

AA> I am trying to calculate the dipole of the system on the fly (during 
AA> PIMolecular dynamics calculation). The manual mentions that this is 
AA> possible. I use the keywords DIPOLE DYNAMICS WANNIER and WANNIER WFNOUT 
AA> but still dont get the DIPOLE file. An alternative was to include the 
AA> DIPOLE MOMENT keyword in the &PROP section with no result. What am I 
AA> doing wrongly? Or is it just not possible using PIMD?

hi,

the PIMD 'driver' (pi_md.F) does not call PROPCAL (proppt.F),
so the contents of &PROP will be ignored during PIMD runs,
which explains the lack of a DIPOLE file.
in case of DIPOLE DYNAMICS the subroutine DDIPO should
be called, but again this is not the case for the PIMD driver.

so if you want to get that information, you'll have to
implement it. should not be too difficult, however, since
the PIMD implementation basically runs a separate 'normal'
cpmd md run for each bead. so you should be able to transfer
the relevant pieces from the normal md driver to the pimd
driver.

axel.


AA> Thanks. All help much appreciated.


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--

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Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.