<div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">The following link, which seems better to be read in reverse order, is not irrelevant to the following discussion:<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></div> <div><A href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-February/004555.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-February/004555.html</A><BR><BR><B><I>Peter Blaha <pblaha@theochem.tuwien.ac.at></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">It's along time since this was programmed and most likely the "angle" <BR>stems from a time where I had only an EFG tensor with xy-crossterm, but no <BR>xz,yz. Thus the EFG is rotated only within the xy-plane and the <BR>angle is the angle with the original x-axis.<BR>Anyway, if I remember correctly, <BR>the "matrix of eigenvectors" should be
read column wise (not row wise).<BR><BR><BR><BR>> I am interested in the angles between the hyperfine field and the electric <BR>> field gradient. According to the code (efg.f in the SRC_lapw0), the matrix <BR>> denoted in output0 as MAIN DIRECTIONS OF THE EFG gives columns which are the <BR>> eigen vectors of EFG. But what is ANGLE WITH OLD X-AXIS ?<BR>> In the text of program it is <BR>> anorm=sqrt(eivec(1,1)**2+eivec(1,2)**2+eivec(1,3)**2)<BR>> winkel=acos(eivec(1,1)/anorm) * 180.d0 / acos(-1.d0)<BR>> So, it looks like the angle between X in the local system of atom and some <BR>> vector made of first row of the matrix, that is, first components of eigen <BR>> vectors eivec(1,1), eivec(1,2), eivec(1,3). What is it? Shouldn't it be<BR>> anorm=sqrt(eivec(1,1)**2+eivec(2,1)**2+eivec(3,1)**2)<BR>> Though there is no some special significance in this angle, also; but <BR>> nevertheless, this is a real angle. Or I misunderstand
something?<BR>> <BR>> Best regards<BR>> Lyudmila Dobysheva <BR>> ------------------------------------------------------------------<BR>> Phys.-Techn. Institute of | Tel.(home): 7 (3412) 442118<BR>> Ural Br. of Russian Ac. of Sci. | Tel.(office): 7 (3412) 218988<BR>> 426001 Izhevsk, ul.Kirova 132 | Fax: 7 (3412) 250614<BR>> RUSSIA | E-mail: lyu@otf.fti.udmurtia.su<BR>> ------------------------------------------------------------------<BR>> http://fti.udm.ru/ltt/personals/dobysh.htm<BR>> ------------------------------------------------------------------<BR>> <BR>> _______________________________________________<BR>> Wien mailing list<BR>> Wien@zeus.theochem.tuwien.ac.at<BR>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>> <BR><BR><BR>P.Blaha<BR>--------------------------------------------------------------------------<BR>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<BR>Phone:
+43-1-58801-15671 FAX: +43-1-58801-15698<BR>Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/<BR>--------------------------------------------------------------------------<BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR><BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> 
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