[Pw_forum] point charge-spin
sclauzer at sissa.it
Wed Dec 1 09:43:50 CET 2010
the projwfc.x postprocessing code computes the so-called "Lowdin charges" (at the end of the output), maybe that's something similar to what you want.
Il giorno 01/dic/2010, alle ore 01.03, David Grifith ha scritto:
> 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.
> Pw_forum mailing list
> Pw_forum at pwscf.org
§ Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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