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. cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
