<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:14pt"><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><span>i ama asking about charge transfer analysis, Lowdin charge take in acount the population in orbital (if i am wrong correct me) and they are only valence electrons, compared with Bader analysis in wich we can analyse all electron (core and valence) and </span><span id="result_box" class="" lang="en"><span class="hps">we can say that</span> there is <span class="hps">charge transfer from</span> <span class="hps">metal</span> <span class="hps">to the substrate</span> <span class="hps">or vice versa, is it the same with Lowdin charge when we calculate the total electronic population in the fre metal and </span></span><span id="result_box" class="" lang="en"><span class="hps">the total
electronic population in the surface.<br></span></span></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> Mardi 4 juin 2013 18h31<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>> 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><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>> 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 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>><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>> ********************************************************<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>********************************************************<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></div> </div> </div> </div></body></html>