<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">Dear .Dr. Blaha</font></p><pre><font size="2">Thank you very much for your attention. But I want to know, how can I calculate dx2-y2, dz2, dz2-y2 and dx2 partial charges simultaneously by one calculation? (without interchanging a,b,c and runing in a new directory init and runing_lapw again. )Or, is there any mathematical formula that calculates dz2-y2 and dx2 partial charges when dx2-y2 and dz2 partial charges were known?
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<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">V.Ghanbarian </font></p>
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<div class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">> There are several possibilities, but they might be a little bit complicated.<br><br>The easiest way: You interchange a,b,c (and the x,y,z positions of the atoms)
<br>in the desired way. (and run in a new directory init and run_lapw again.</font></div>
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<p><font face="Times New Roman">P.Blaha</font></p>
<div class="MsoNormal" style="MARGIN: 0in 0in 0pt"><br><br>><i> >Dear wien2k users<br></i><br>I want to calculate partial charges of 3d orbitals in a crystal with <br>orthorhombic unit cell. In case.scf file partial charges of dx2-y2 ,dz2
<br>,dxy, dxz and dyz are written.(for example :QTL01: 1.65 1.41,...) The <br>Cartesian coordinates are selected parallel to the crystallographic axes: <br>x||a, y||b, z||c automatically. How can I calculate partial charges of
<br>dz2-y2 and dx2. In odder word how can I select z||a y||b and x||c.<br><br>Thanks<br><br>Vahid Ghanbarian<br>University of Tehran,IRAN<br><br><br><br> <br> </div>
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