<DIV>Dear Kevin,</DIV>
<DIV> Thank you for your help!</DIV>
<DIV> It is much easier to create input files by use of structGEN since I</DIV>
<DIV> have known the position of all inequivalent atoms. I owes it to the </DIV>
<DIV>wonderful web <A href="http://www.exciting.physics.at/links.html">http://www.exciting.physics.at/links.html</A>.</DIV>
<DIV>Regards,</DIV>
<DIV> D.W.Zhang</DIV>
<DIV> September 1,2003</DIV>
<DIV> <BR><BR><B><I>Jorissen Kevin <Kevin.Jorissen@ua.ac.be></I></B> wrote:</DIV>
<DIV>
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<DIV><SPAN class=033502908-01092003><FONT face=Arial color=#0000ff size=2>I don't know about any website or database containing wien-formatted struct-files.</FONT></SPAN></DIV>
<DIV><SPAN class=033502908-01092003><FONT face=Arial color=#0000ff size=2>However, if you know space group and positions ... well, that's all there is to know, right?</FONT></SPAN></DIV>
<DIV><SPAN class=033502908-01092003><FONT face=Arial color=#0000ff size=2>If you play around a little with the structgen, you should be able to work it out.</FONT></SPAN></DIV>
<DIV><SPAN class=033502908-01092003><FONT face=Arial color=#0000ff size=2>As for mini, we could think of many uses for it, but I don't think it was meant as an alternative to structgen. You optimize positions when you don't know them - not when you don't know how to INPUT them.</FONT></SPAN></DIV>
<DIV><SPAN class=033502908-01092003><FONT face=Arial color=#0000ff size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=033502908-01092003><FONT face=Arial color=#0000ff size=2>I would, by the way, recommend to sort out your problems with the TiC before going to nonlinear susceptibility in the epsilon phase of Ga-something.</FONT></SPAN></DIV>
<DIV><SPAN class=033502908-01092003><FONT face=Arial color=#0000ff size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=033502908-01092003><FONT face=Arial color=#0000ff size=2>Kevin.</FONT></SPAN></DIV>
<DIV><SPAN class=033502908-01092003></SPAN> </DIV>
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<DIV class=OutlookMessageHeader lang=nl dir=ltr align=left><FONT face=Tahoma size=2>-----Oorspronkelijk bericht-----<BR><B>Van:</B> dongwen zhang [mailto:zhangdongwen2000@yahoo.com.cn] <BR><B>Verzonden:</B> zaterdag 30 augustus 2003 6:45<BR><B>Aan:</B> wien2k<BR><B>Onderwerp:</B> [Wien] case.struct<BR><BR></FONT></DIV>
<DIV>
<DIV>Dear wien2k users,</DIV>
<DIV> wien2k can be used to calculate the properties of bulk crystal. As the first and most difficult step, we must create input file case.struct. Now I'm studing the noliear susceptibilities of GaSe epsilon phase, but I have great trouble in creating the master input file. Exploring over the internet,</DIV>
<DIV>I know its all lattice parameters and spacegroup. Yet I'm confusing with the atom posotions.Is there any better method to get these nessary information? Would you like to tell me your suggestions, professional website or special literature? </DIV>
<DIV> May be mini can determin the atom positions from an arbitrary beginning position?</DIV>
<DIV> Thank you for your help in advance!</DIV>
<DIV>Regards,</DIV>
<DIV> D.W.Zhang</DIV>
<DIV> August 29 2003</DIV></DIV><BR><BR>
<DIV>--------------------------------------------------------------------------<BR>Dongwen Zhang</DIV>
<DIV>National Univ. of defense Technology</DIV>
<DIV>Changsha City,410073</DIV>
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<DIV>Phone: +86-731-4576016</DIV>
<DIV>Email: <A href="mailto:zhangdongwen2000@yahoo.com.cn">zhangdongwen2000@yahoo.com.cn</A> </DIV>
<DIV> WWW:</DIV>
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