Dear Jure and Axel Axel is right. A smooth charge density including core electrons yields best results, specially if the pseudopotential core region is somehow entangled with the assignment of a given set of grid points to the Bader's volume of a given atom. Notwithstanding (at least in my experience):
a) if you use PAW pseudopotentials you can extract a reconstructed and smooth all-electron charge density by using the plot_num=17 option of pp.x, together with a *very dense* real space grid (2 or 3 times the grid you find in the pw.x output). In this way you generally crunch reliable Bader's numbers. b) the same holds for *reasonably hard* NC pseudopotentials, where any overlap between core regions and density minima is unlikely. Remember then to perform a last scf calculation after, e.g., a standard "relax" calculation, using high values of nr1, nr2 and nr3 (beware of memory usage...), before post-processing the charge density to produce the cube file. HTH Giuseppe On Monday, July 27, 2015 03:16:32 PM Jure Varlec wrote: > On Mon, 27 Jul 2015 06:54:08 -0400 > > Axel Kohlmeyer <[email protected]> wrote: > > please note that this procedure is missing the contributions from the > > core electrons of the pseudopotentials and thus the results may be off > > or completely bogus. > > I don't understand why this should happen. Bader's method looks for > surfaces of minimal charge density between atoms. What do core > electrons have to do with this? Please clarify. > > Thank you, > > Jure > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ègaux en droits. Les distinctions sociales ne peuvent être fondèes que sur l'utilitè commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libertè, la propriètè, la sùretè et la rèsistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM), Italy Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
