<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div>Dear Prof. Blaha<br><br>Thank you for your answer. yes you are right it
happens for spin-polarized systems. But I cann't understand what is the
problem. There are 6 <span style="border-bottom: 2px dotted rgb(54, 99, 136); cursor: pointer;" class="yshortcuts" id="lw_1303563061_0"><span style="font-size: 12pt;" lang="EN-GB">valence band</span>s</span> in ZrTe2 with and without SO splitting is appear in the A point. but for ZrTeSe I see different situation, without SO 6 <span style="font-size: 12pt;" lang="EN-GB">valence bands </span>and with SO 12 <span style="font-size: 12pt;" lang="EN-GB">valence bands</span>. I think something is wrong. <br>Thank you for your attention<br>Best Regards </div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: arial,helvetica,sans-serif; font-size: 13px;"><font size="2" face="Tahoma"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Peter Blaha <pblaha@theochem.tuwien.ac.at><br><b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at><br><b><span style="font-weight: bold;">Sent:</span></b> Sat, April 23, 2011 7:31:44 AM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] mbj potential in the case without inversion symmetry<br></font><br>
I guess the UG says, that this restriction applies ONLY for <br>spin-polarized systems !!!<br><br>Am 22.04.2011 15:12, schrieb ali ghafari:<br>> Dear Prof. P. Blaha<br>><br>> I applied successfully mbj potential with spin orbit interaction without<br>> spin-polarized in the ZrTe2 (space group 164) for band structure<br>> calculation. And splitting of two bands is clear. But when I did similar<br>> method for ZrTeSe (space group 156)the band structure is strange.Without<br>> SO the band is OK.Both structures are hexagonal. In the initialization<br>> of ZrTeSe, case.in1c produces while for ZrTe2, case.in1. According to UG<br>> this is due to inversion symmetry (page 19) and also in the page 47 " If<br>> you don’t have inversion symmetry in the original structure, you must<br>> not “add inversion” in KGEN.<br>><br>><br>> But I use w2web for initialization, when I do x kgen in the w2web,<br>> inversion
automatically is added. the question is How can I solve this<br>> problem? does the problem is due to inversion symmetry?<br>><br>><br>> Best Regards<br>><br>> Ghafari<br>><br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><span>> <a target="_blank" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a></span><br><br>-- <br>Peter Blaha<br>Inst.Materials Chemistry<br>TU Vienna<br>Getreidemarkt 9<br>A-1060 Vienna<br>Austria<br>+43-1-5880115671<br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a
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