Giovanni, Thanks for the answer. I will give it a try, if you could send me the code. I have problem with Bader analysis in one of my systems, because it does not cut through the bond of 2 specific atoms, but rather through the center of the atoms. A core charge should help.
Regards, Thomas Gruber On 05/08/2014 12:00 PM, pw_forum-request at pwscf.org wrote: > Message: 4 > Date: Wed, 7 May 2014 16:24:25 +0200 (CEST) > From: Giovanni La Penna<glapenna at iccom.cnr.it> > Subject: Re: [Pw_forum] all electron charge density cube file for > bader analysis > To: PWSCF Forum<pw_forum at pwscf.org> > Message-ID:<alpine.LNX.2.00.1405061432020.3336 at biurca.iccom> > Content-Type: text/plain; charset="iso-8859-15" > > > Thomas, > > In the past, I filled a small set of cubes within > the cores in the valence charge density CUBE > file made by PP, with the contribution of > Slater effective core states: > > http://dx.doi.org/10.1007/s00214-011-0955-3 > > But I am sure that now there are much > more elegant solutions. At that time all > the PAW stuff was not working properly through > PP. > I am quite confident that a uniform spreading > of the core charge within the same cubes would > have the same effect within the numerical > errors of the later charge analysis performed > in direct space. Maybe, even a single-point > addition in the cube to which the nucleus > belongs would give the same result. > I can send you the barbarian code, if you > want. > > Regards, > > Giovanni La Penna > > National research council of Italy (CNR) > Institute for chemistry of organometallic compounds (ICCOM) > Sesto Fiorentino (Firenze), Italy > tel.: +39 0555225264 / skype: giovannilapenna -- TU Bergakademie Freiberg Dipl. Chem. Thomas Gruber Institut f?r Theoretische Physik Leipziger Str. 23 / OG. 14 D-09599 Freiberg Tel: +49 3731 39-2006 Email: thomas.gruber at physik.tu-freiberg.de Webseite: tu-freiberg.de
