<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:14pt">Dear Giuseppe, Ari, Giovani and xel,<br>first of all thanks for replaying.<br><div>>1) It works well with PAW PPs only.</div><div>>2) After reaching "normal" convergence in the pw.x (vc-relax, relax, scf) calculation,</div><div>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.<br></div><div style="font-family: garamond, new york, times, serif; font-size: 14pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font face="Arial" size="2"> <b><span style="font-weight:bold;">De :</span></b> Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it><br> <b><span style="font-weight: bold;">À :</span></b> PWSCF Forum <pw_forum@pwscf.org> <br> <b><span
style="font-weight: bold;">Envoyé le :</span></b> Vendredi 31 mai 2013 10h11<br> <b><span style="font-weight: bold;">Objet :</span></b> Re: [Pw_forum] bader analysis<br> </font> </div> <div class="y_msg_container"><br><br>Dear Sakhrawi Taoufek (and Ari, Giovanni, Axel)<br>I've done some test with the Bader post processing tool few months ago. I have found/can suggest:<br><br>1) It works well with PAW PPs only.<br><br>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 <br>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 <br>against the denser grid, but a factor 2 seems to be always sufficient to ensure convergence.<br><br>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.<br><br>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.<br><br>HTH<br><br>Giuseppe<br><br>On Friday 31 May 2013 09:55:09 Giovanni La Penna wrote:<br>> Dear Dr Sakhrawi Taoufek,<br>> <br>> I used the Bader's analysis you mentioned on<br>> cube files generated with PP:<br>> <br>> <a href="http://dx.doi.org/10.1007/s00214-011-0955-3" target="_blank">http://dx.doi.org/10.1007/s00214-011-0955-3</a><br>> <br>> There is a problem in the core contribution<br>> to charge density that MUST be included. I made<br>> this manually (see article above for some details).<br>> Maybe, PP improvements nowadays allow this<br>> operation more easily (and more accurately).<br>> <br>> HTH,<br>> Giovanni<br>> <br>> National research council of Italy
(CNR)<br>> Institute for chemistry of organometallic compounds (ICCOM)<br>> Sesto Fiorentino (Firenze), Italy<br>> tel.: +39 0555225264 / skype: giovannilapenna<br>> <a href="http://www.iccom.cnr.it/lapenna" target="_blank">http://www.iccom.cnr.it/lapenna</a><br>> <br>> On Fri, 31 May 2013, Sakhrawi Taoufek wrote:<br>> > Dear all,<br>> > i want to study charge transfer in interface metal/oxide with bader<br>> > analysis, i looked in the archive of the forum, found this link<br>> > <br>> > <a href="http://theory.cm.utexas.edu/vtsttools/bader/" target="_blank">http://theory.cm.utexas.edu/vtsttools/bader/</a><br>> > but corresponds to vasp code.<br>> > how can i proceed after generating a cube with pp.x??<br>> > thinks<br>> > <br>> > <br>> > ====================<br>> > Sakhraoui Taoufik<br>> > Phd student, LMCN<br>> > Monastir, Tunisia<br>> >
====================<br><br><br>********************************************************<br>- Article premier - Les hommes naissent et demeurent<br>libres et ègaux en droits. Les distinctions sociales<br>ne peuvent être fondèes que sur l'utilitè commune<br>- Article 2 - Le but de toute association politique<br>est la conservation des droits naturels et <br>imprescriptibles de l'homme. Ces droits sont la libertè,<br>la propriètè, la sùretè et la rèsistance à l'oppression.<br>********************************************************<br><br> Giuseppe Mattioli <br> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <br> v. Salaria Km 29,300 - C.P. 10 <br> I 00015 - Monterotondo Stazione (RM) <br> Tel + 39 06 90672836 - Fax +39 06
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