[CPMD-list] DIPOLE FILE

[A.Alaka]

Axel Kohlmeyer wrote:

>>>>"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.
>
>
>AA> _______________________________________________
>AA> CPMD-list mailing list
>AA> CPMD-list at cpmd.org
>AA> http://cpmd.org/mailman/listinfo/cpmd-list
>
>
>
>--
>
>=======================================================================
>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.
>  
>
Thanks. I've made the necessary changes and Im testing it right now.( 
I'll post up the code when Im sure its actually working properly). Being 
a PI calculation, should it be outputting several different dipole files 
or will one be enough?
Thanks again for all the help.