<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:14px"><div style="" class="" id="yiv0887019736"><div style="" class=""><div class="" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:14px;"><div style="" class="" dir="ltr" id="yiv0887019736yui_3_16_0_7_1415604168198_4"><br style="" class="" clear="none"><div style="" class="" dir="ltr"><span style="" class="">hi</span></div><div class="" dir="ltr" style="color:rgb(0, 0, 0);font-size:14px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;background-color:transparent;font-style:normal;"><span style="" class="">I relax my supercell. when I want to initial my nano layer, I have this error in nn</span></div><div class="" dir="ltr" style="color:rgb(0, 0,
0);font-size:14px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;background-color:transparent;font-style:normal;"><span style="" class="">" case.inst not consistent with Z <br style="" class="" clear="none"></span></div><div class="" dir="ltr" style="color:rgb(0, 0, 0);font-size:14px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;background-color:transparent;font-style:normal;"><span style="" class="">edit case.inst
and rerun lstart:</span></div><div class="" dir="ltr" style="color:rgb(0, 0, 0);font-size:14px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;background-color:transparent;font-style:normal;"><span style="" class="">which parameter should be chang?</span></div><div class="" dir="ltr" style="color:rgb(0, 0, 0);font-size:14px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;background-color:transparent;font-style:normal;"><span style="" class="">thanks</span></div></div><div style="" class="" id="yiv0887019736yui_3_16_0_7_1415604168198_6"> </div><div style="" class="" id="yiv0887019736yui_3_16_0_7_1415604168198_8"><div style="" class="" dir="ltr">-- <br style="" class="" clear="none"></div><div style="" class="" dir="ltr">Mona Rahimian MSc Student<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">Physics Department,<br style="" class=""
clear="none"></div><div style="" class="" dir="ltr">College of Sciences<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">Shiraz University, Shiraz, Iran<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">E-mail address:rahimian91@ymail.com <br style="" class="" clear="none"></div></div><div style="" class="" id="yiv0887019736yui_3_16_0_7_1415604168198_18"><br style="" class="" id="yiv0887019736yui_3_16_0_7_1415604168198_10" clear="none"></div> <div style="" class="" id="yiv0887019736yqt18358"><div class="" id="yiv0887019736yui_3_16_0_7_1415604168198_13" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:14px;"> <div class="" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px;"> <div style="" class="" dir="ltr"> <hr style="" class="" size="1"> <font style="" class="" face="Arial" size="2"> <b
style="" class=""><span class="" style="font-weight:bold;">From:</span></b> Peter Blaha <pblaha@theochem.tuwien.ac.at><br style="" class="" clear="none"> <b style="" class=""><span class="" style="font-weight:bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br style="" class="" clear="none"> <b style="" class=""><span class="" style="font-weight:bold;">Sent:</span></b> Tuesday, 28 October 2014, 4:41:30<br style="" class="" clear="none"> <b style="" class=""><span class="" style="font-weight:bold;">Subject:</span></b> Re: [Wien] question about optical properties<br style="" class="" clear="none"> </font> </div> <div style="" class=""><br style="" class="" clear="none"><div style="" class="" dir="ltr">In practice they are the same.<br style="" class="" clear="none"></div><div style="" class="" dir="ltr"><br style="" class="" clear="none"></div><div style="" class="" dir="ltr">In
principle you have to calculate in addition the interband transitions <br style="" class="" clear="none"></div><div style="" class="" dir="ltr">(6 in joint) and get the plasma frequency.<br style="" class="" clear="none"></div><div style="" class="" dir="ltr"><br style="" class="" clear="none"></div><div style="" class="" dir="ltr">This plasma frequency should be added as input in case.inkram, but I <br style="" class="" clear="none"></div><div style="" class="" dir="ltr">guess it is not programmed for a spin-polarized case.<br style="" class="" clear="none"></div><div style="" class="" dir="ltr"><br style="" class="" clear="none"></div><div style="" class="" dir="ltr">As it concerns only a small region around E=0, you probably can forget <br style="" class="" clear="none"></div><div style="" class="" dir="ltr">it (it depends on what you want to calculate exactly.<br style="" class="" clear="none"></div><div style="" class="" dir="ltr"><br style=""
class="" clear="none"></div><div style="" class="" dir="ltr">On 10/07/2014 03:50 PM, ben amara imen wrote:<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> Dear all ,<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">><br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> I'm working on magnetic semiconductor: it is a half metal : a<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> semiconductor for spin up and a metal for spin down.<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">><br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> When I calculate the optical properties , I do it for spin up ( a<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> semiconducting aspect ) and for spin down ( metallic aspect) , then I<br style="" class=""
clear="none"></div><div style="" class="" dir="ltr">> addjoint the two spin up-dn<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> *My question is:*<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> The calculation steps are the same for spin up and down? there is no<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> difference between them . I mean : in the case of spin down when the<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> compound is a metal, I introduce the intraband transitions even if the<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> compound is a semi metal??<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">><br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> Waiting your reply and thanks in advance<br style="" class=""
clear="none"></div><div style="" class="" dir="ltr">><br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> Best Regards<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> Imen<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">><br style="" class="" clear="none"></div><div style="" class="" dir="ltr">><br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> _______________________________________________<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> Wien mailing list<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> <a style="" class="" rel="nofollow" shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> <a
style="" class="" rel="nofollow" shape="rect" target="_blank" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br style="" class="" clear="none"></div><div style="" class="" dir="ltr">> SEARCH the MAILING-LIST at: <a style="" class="" rel="nofollow" shape="rect" target="_blank" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br style="" class="" clear="none"></div><div style="" class="" dir="ltr">><br style="" class="" clear="none"></div><div style="" class="" dir="ltr"><br style="" class="" clear="none"></div><div style="" class="" dir="ltr">-- <br style="" class="" clear="none"></div><div style="" class="" dir="ltr"><br style="" class="" clear="none"></div><div style="" class="" dir="ltr">
P.Blaha<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">--------------------------------------------------------------------------<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">Email: <a style="" class="" rel="nofollow" shape="rect" ymailto="mailto:blaha@theochem.tuwien.ac.at" target="_blank" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a style="" class="" rel="nofollow" shape="rect" target="_blank" href="http://www.wien2k.at/">http://www.wien2k.at</a><br style="" class="" clear="none"></div><div
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