I was curious that whether similar issues can arise also for the case of Voronoi charge analysis.....Any comments?
Prasenjit On 31 May 2013 14:41, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>wrote: > > Dear Sakhrawi Taoufek (and Ari, Giovanni, Axel) > I've done some test with the Bader post processing tool few months ago. I > have found/can suggest: > > 1) It works well with PAW PPs only. > > 2) After reaching "normal" convergence in the pw.x (vc-relax, relax, scf) > calculation, a new scf calculation should be done by using a denser fft grid > than the one reported in the pw.x output; I do not now if nscf are > implemented in this case. The convergence of Bader charges should be checked > against the denser grid, but a factor 2 seems to be always sufficient to > ensure convergence. > > 3) As pointed out by Ari, the pp.x calculations must be done by using > plot_num= 17, that is, the all-electron reconstructed charge density. > > 4) Atoms on the cell boundaries seem to lead to severe instabilities of > the Bader charge estimates, but I did not perform in-depth tests in this > case. > > HTH > > Giuseppe > > On Friday 31 May 2013 09:55:09 Giovanni La Penna wrote: > > Dear Dr Sakhrawi Taoufek, > > > > I used the Bader's analysis you mentioned on > > cube files generated with PP: > > > > http://dx.doi.org/10.1007/s00214-011-0955-3 > > > > There is a problem in the core contribution > > to charge density that MUST be included. I made > > this manually (see article above for some details). > > Maybe, PP improvements nowadays allow this > > operation more easily (and more accurately). > > > > HTH, > > Giovanni > > > > National research council of Italy (CNR) > > Institute for chemistry of organometallic compounds (ICCOM) > > Sesto Fiorentino (Firenze), Italy > > tel.: +39 0555225264 / skype: giovannilapenna > > http://www.iccom.cnr.it/lapenna > > > > On Fri, 31 May 2013, Sakhrawi Taoufek wrote: > > > Dear all, > > > i want to study charge transfer in interface metal/oxide with bader > > > analysis, i looked in the archive of the forum, found this link > > > > > > http://theory.cm.utexas.edu/vtsttools/bader/ > > > but corresponds to vasp code. > > > how can i proceed after generating a cube with pp.x?? > > > thinks > > > > > > > > > ==================== > > > Sakhraoui Taoufik > > > Phd student, LMCN > > > Monastir, Tunisia > > > ==================== > > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > ResearcherID: F-6308-2012 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130531/fb435dad/attachment.html
