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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></DIV>
<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>
<DIV>P.R.C.</DIV>
<DIV>Phone: +86-731-4576016</DIV>
<DIV>Email: <A
href="mailto:zhangdongwen2000@yahoo.com.cn">zhangdongwen2000@yahoo.com.cn</A> </DIV>
<DIV> WWW:</DIV>
<DIV>--------------------------------------------------------------------------<BR><BR></DIV>
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