<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:14pt">thank you very much<div><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> Mercredi 5 juin 2013 16h42<br> <b><span style="font-weight: bold;">Objet :</span></b> Re: [Pw_forum] Lowdin Charges<br> </font> </div> <div class="y_msg_container"><br><br><br>Dear Sakhrawi Taoufek<br>I'm not sure I have understood... Yes, Bader (or "Natural") charges are (best) calculated on the all
electron density, and Lowdin charges are <br>calculated in a different way and on the valence charge density only. They are also projected on atomic orbitals (more precisely, on angular momentum <br>channels which are present in the corresponding pseudopotentials). Both can be used to study charge transfer effects. For example, you may calculate <br>Lowdin charges for an isolated molecule and for a molecule interacting with a metal surface, and you may compare the values. By using the Lowdin <br>charges you will obtain small differences between the values, which generally correspond to the correct trends of charge transfer, but are only <br>qualitative estimates of what is happening to your interacting molecule.<br>HTH<br>Giuseppe<br><br>On Tuesday 04 June 2013 20:08:54 Sakhrawi Taoufek wrote:<br>> i ama asking about charge transfer analysis, Lowdin charge take in acount<br>> the population in orbital (if i am wrong correct me) and they are
only<br>> valence electrons, compared with Bader analysis in wich we can analyse all<br>> electron (core and valence) and we can say that there ischarge transfer<br>> from metal to the substrate or vice versa, is it the same with Lowdin<br>> charge when we calculate the total electronic population in the fre metal<br>> and the total electronic population in the surface.<br>> <br>> <br>> ________________________________<br>> De : Giuseppe Mattioli <<a ymailto="mailto:giuseppe.mattioli@ism.cnr.it" href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>> À : PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>> Envoyé le : Mardi 4 juin 2013 18h31<br>> Objet : Re: [Pw_forum] Lowdin Charges<br>> <br>> > i mean the unit of total charge,<br>> <br>> They are valence electrons, of course; what else...? They
are <br>> partitioned in agreement with the Lowdin method, and are generally <br>> neither integer values, nor too meaningful (in terms of physical <br>> insight) values. Nevertheless, you may trust in trends: you change <br>> something and see how the Lowdin partition reacts to such changes...<br>> <br>> HTH<br>> <br>> Giuseppe<br>> <br>> Quoting Sakhrawi Taoufek <<a ymailto="mailto:tsakhrawi@yahoo.com" href="mailto:tsakhrawi@yahoo.com">tsakhrawi@yahoo.com</a>>:<br>> > i am sorry, i mean the unit of total charge, i am traying to do <br>> > charge transfer with lowdin charge diference in the interface <br>> > metal/oxyde.<br>> > i run projwfc.x for free metal and projwfc.x for the interface then <br>> > the difference in the total charge.<br>> > <br>> > <br>> > <br>> > ________________________________<br>> ><br>> > De : Giuseppe Mattioli
<<a ymailto="mailto:giuseppe.mattioli@ism.cnr.it" href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>> ><br>> > À : PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>> > Envoyé le : Mardi 4 juin 2013 13h55<br>> > Objet : Re: [Pw_forum] Lowdin Charges<br>> > <br>> > <br>> > <br>> > Dear Sakhraoui Taoufik<br>> > <br>> > And... what are you asking...? :-)<br>> > <br>> > Giuseppe<br>> > <br>> > <br>> > Giuseppe mattioli<br>> > ISM-CNR<br>> > Italy<br>> > <br>> > Quoting Sakhrawi Taoufek <<a ymailto="mailto:tsakhrawi@yahoo.com" href="mailto:tsakhrawi@yahoo.com">tsakhrawi@yahoo.com</a>>:<br>> >> Dear all,<br>> >> <br>> >> it seems naaive but i am really asking about Lowdin charge <br>> >> calculated
with pdos.<br>> >> =======================================================<br>> >> <br>> >> Lowdin Charges:<br>> >> <br>> >> Atom # 1: total charge = 7.2206, s = 0.4905, p = 0.0000, <br>> >> d = 6.7302,<br>> >> spin up = 5.1646, s = 0.2575, p = 0.0000, <br>> >> d = 4.9072,<br>> >> spin down = 2.0560, s = 0.2330, p = 0.0000, <br>> >> d = 1.8230,<br>> >> polarization = 3.1086, s = 0.0245, p = 0.0000, <br>> >> d = 3.0841,<br>> >> <br>> >>
=======================================================<br>> >> thanks<br>> >> ====================<br>> >> Sakhraoui Taoufik<br>> >> Phd student, LMCN<br>> >> Monastir,<br>> >> 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 90672316<br>> > E-mail: <<a ymailto="mailto:giuseppe.mattioli@ism.cnr.it" href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>> > <br>> > _______________________________________________<br>> > Pw_forum mailing list<br>> > <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> > <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><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 90672316 <br> E-mail: <<a ymailto="mailto:giuseppe.mattioli@ism.cnr.it" href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
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