Dear Giuseppe, Ari, Giovani and xel, first of all thanks for replaying. >1) It works well with PAW PPs only. >2) After reaching "normal" convergence in the pw.x (vc-relax, relax, scf) >calculation, i did pw.x (vc-relax, relax, scf) calculation(vc-relax, relax, scf) calculation with Ultrasoft pps should i repeat all calculations with PAW PP's.
________________________________ De?: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> ??: PWSCF Forum <pw_forum at pwscf.org> Envoy? le : Vendredi 31 mai 2013 10h11 Objet?: Re: [Pw_forum] bader analysis 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130531/4ac50425/attachment.html
