[Pw_forum] point charge-spin

David Grifith david.grifith at gmail.com
Wed Dec 1 01:03:58 CET 2010

Dear All

I am trying to calculate the point charge and the point spin density on each
atom of a unit cell, certainly "WITHOUT" considering a 3D vector which is
necessary as described in INPUT_PP guide file. Calculating the point charges
and spins is customary in any quantum chemistry packages and one can find
such data at the end of their output files. Is it possible to calculate by
PWScf ? I appreciate your help and comment in advance.  Best Wishes

Sincerely Yours
David G.
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