[Pw_forum] dipole moment calculation

Lorenzo Paulatto paulatto at sissa.it
Wed Mar 11 09:38:46 CET 2009

On Wed, 11 Mar 2009 05:24:38 +0100, Aihua Zhang <zah7903 at gmail.com> wrote:
> The second possible bug is in compute_dip.f90, where r and r in rho(r)  
> seem dismatch when calculating the electronic dipole. After matching r with
> rho(r) in the code, the reasonable identical results are obtains, i.e.  
> the calculated dipole and total energy are independent of where the molecule  
> is put in the supercell.

Good job Aihua Zhang!
Could you please provide more information on this bug, so it can be fixed mainstream?
I have long suspected a bug in that part, and I know at least another person who's working on it at the moment, as far as I know with no luck.


Lorenzo Paulatto
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

     *** save italian brains ***

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