<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:14pt"><div><span>i am sorry, i mean the unit of total charge, i am traying to do charge transfer with lowdin charge diference in the interface metal/oxyde.</span></div><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 run projwfc.x for free metal and projwfc.x for the interface then the difference in the total charge.<br></span></div><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> Mardi 4 juin 2013 13h55<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>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>--
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