<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:14pt"><div><span>Dear Dr. Blaha </span></div><div style="color: rgb(0, 0, 0); font-size: 19px; font-family: garamond, 'new york', times, serif; font-style: normal; background-color: transparent;"><span>thank you for your replying</span></div><div style="color: rgb(0, 0, 0); font-size: 19px; font-family: garamond, 'new york', times, serif; font-style: normal; background-color: transparent;"><span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 19px; font-family: garamond, 'new york', times, serif; font-style: normal; background-color: transparent;"><span>I study the wien user's guide and QTL-technical report in its documents.</span></div><div style="color: rgb(0, 0, 0); font-size: 19px; font-family: garamond, 'new york', times, serif; font-style: normal; background-color: transparent;">For defining an oriented coordinate
system in case.inq, there are some limited choices. For example, one can rotate z axis to one of the a, b or c lattice vectors (also for x). In my case that there are some planar organic molecules orientated with respect to the x, y or z axes about 20 , 61 and 18.5 degree, respectively, the rotating z or x axes to be parallel with in-plane or normal to molecular plane is not possible (attached figure) in case.inq. </div><div style="color: rgb(0, 0, 0); font-size: 19px; font-family: garamond, 'new york', times, serif; font-style: normal; background-color: transparent;"><br></div><div style="color: rgb(0, 0, 0); font-size: 19px; font-family: garamond, 'new york', times, serif; font-style: normal; background-color: transparent;">Can you help me for this case? how can I get pi (normal to molecular plane) and sigma (in-plane) DOS and ELNES decomposition, cerrectly?</div><div style="color: rgb(0, 0, 0); font-size: 19px; font-family: garamond, 'new york',
times, serif; font-style: normal; background-color: transparent;"><br></div><div style="color: rgb(0, 0, 0); font-size: 19px; font-family: garamond, 'new york', times, serif; font-style: normal; background-color: transparent;">I will be thankful to you for any help.</div><div style="color: rgb(0, 0, 0); font-size: 19px; font-family: garamond, 'new york', times, serif; font-style: normal; background-color: transparent;">Nejati</div><div><br></div> <div style="font-family: garamond, 'new york', times, serif; font-size: 14pt;"> <div style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font size="2" face="Arial"> <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> Monday, August 4, 2014 10:51 AM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] decomposing the ELNES or (DOS)<br> </font> </div> <div class="y_msg_container"><br>Use x qtl<br><br>Check the UG. You can define an arbitrarely oriented coordinate system <br>for each atom, so can specify in-plane and out-of-plane direction and <br>corresponding decomposition.<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><br>I have a problem for decomposing the ELNES (and DOS) in the crystal <br>structures in monoclinic structure. This problem become more seriously <br>when crystals contain some planar molecule with the different <br>orientations with respect to the each other and to the lattice vectors.<br>I'm studying about the ELNES of an organic molecular crystal, nemely <br>"Anthracene, with WIEN2k
code. Anthracene unit cell contains two <br>anhracene molecules (consisting of three fused benzene rings, in a <br>linear geometry) placed in a herringbone arrangement the xy plane (shown <br>in the attahed figure) which are then stacked along z direction. It is <br>crystallized in a monoclinic structure with the P21/a symmetry. Lattice <br>parameters are<br><br> a (angstrom) b <br> c beta (angle between a and c)<br>8.40<br> <br>6.049<br> <br>11.156<br> <br>124˚.62΄<br><br>I have attached its structure file for you, in two view (in the z <br>direction and in the xy-plane). I calculated its ELNES with a 2*2*2 <br>super-cell, with core hole approximation. I want to analysis the
<br>p21a.sdlm (attached here) file for ELNES decomposition to its ( l' , m' <br>) components ( pi and sigma structures), but I have confused. Because <br>the plane of the each molecule is not normal to the a, b or c <br>directions of the unit cell. Therefore, I cannot correctly determine pi <br>components (that should be normal to the hydrocarbon plane) It is; also <br>for sigma component . My mean is: the l'=1 , m'=0 in the case.sdlm <br>cannot be attributed to the pi component and so on, Yes?? This question <br>exists for DOS decomposition, too. Can anyone help me about the correct <br>ELNES and DOS decomposition?<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><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br><br><br></div> </div> </div> </div></body></html>