<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear Wien2k Users<br> Thank you Prof. Blaha for your answer.<br> What I'm practicing is to constrain magnetic states with "-orbc" option. For this option, I should make *.vorbup, *.vorbdn files by hand. I don't think it is a big trouble if I have an unit matrix for the local coordinate and (001) magnetic moment. For 4f state it is not too bad if I take care only diagonal components of real part of the orbital potential. But if the local coordinate is not an unit or magnetic moment is not in (001) I think I should rotate my orbital potential which has only diagonal components.<br>I have trouble to understand and to get this rotation matrix. How can I rotate an orbital potential which is represented on Y_lm basis to follow the local coordinate ? And if the magnetic moment is (100) direction should it rotated from the global crystalline
coordinate or from a coordinate which has the z-axis as (100) direction ? <br>Maybe my trouble comes from something that I misunderstood. Could you please help me ? <br>>From: wien-bounces@zeus.theochem.tuwien.ac.at[wien-bounces@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha >[pblaha@theochem.tuwien.ac.at]<br>>Sent: Monday, January 24, 2011 1:00 AM<br>>To: A Mailing list for WIEN2k users<br>>Subject: Re: [Wien] coordinate system<br>><br>>It is in the "local" coordinate system.<br>><br>>Check case.struct (or case.outputs).<br>>If the local rotation matrix is the unit matrix, it is in the global<br>>crystalline coordinate system. (For low symmetry cases, check the UG<br>>for the definition).<br>><br>>-----------------------------------------<br>>Peter Blaha<br>>Inst. Materials Chemistry, TU Vienna<br>>Getreidemarkt 9, A-1060 Vienna, Austria<br>>Tel: +43-1-5880115671<br>>Fax:
+43-1-5880115698<br>>email: pblaha@theochem.tuwien.ac.at<br>>-----------------------------------------<br>>_______________________________________________<br>>Wien mailing list<br>>Wien@zeus.theochem.tuwien.ac.at<br>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</td></tr></table><br>