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<DIV>Dear wien2k users,</DIV>
<DIV> I have managed to solve the problem posted before. It is
not the problem of the format of the case.struct file, but the command to
execute struct2cif. If I just type struct2cif case.struct , then the
problem posted before will occur. And the correct command is :</DIV>
<DIV> x struct2cif</DIV>
<DIV>which is not include in the userguide.</DIV>
<DIV>
<DIV>Maybe someone else also came across this problem, and I hope this
email will have some help for you. </DIV></DIV>
<DIV>Thank you for your attention!</DIV>
<DIV> </DIV>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana>2011-08-10</FONT></DIV>
<DIV align=left>
<HR style="WIDTH: 100px" color=#b5c4df SIZE=1>
</DIV>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana></FONT></DIV>
<DIV>陈震 </DIV>
<DIV style="TEXT-INDENT: 2em">PhD. candidate Zhen Chen</DIV>
<DIV>
<DIV>------------------------------</DIV>
<DIV>
<DIV>
<DIV>Prof. Jianqi Li's group, A06</DIV>
<DIV>
<DIV>Beijing Laboratory of Electron Microscopy </DIV>
<DIV>Institute of Physics </DIV>
<DIV>Chinese Academy of Sciences</DIV>
<DIV>P. O. Box 603 </DIV>
<DIV>Beijing 100190, China</DIV>
<DIV>Tel: 86-10-82648001</DIV>
<DIV>URL: http://www.blem.ac.cn/english/study-A06-1.asp </DIV>
<DIV> zchen@blem.ac.cn</DIV></DIV> </DIV></DIV></DIV>
<HR color=#b5c4df SIZE=1>
<DIV><FONT size=2 face=Verdana><STRONG>发件人：</STRONG> ZhenChen</FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>发送时间：</STRONG>
2011-08-09 09:54:29</FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>收件人：</STRONG> wien</FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>抄送：</STRONG> </FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>主题：</STRONG> struct2cif</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2 face=Verdana>
<DIV><FONT size=2 face=Verdana>Dear Wien2k users,</FONT></DIV>
<DIV><FONT size=2 face=Verdana> I have the same problem using
struct2cif as someone posted before
(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-April/014553.html ), and
I also noted the reply by Dr. P. Blaha. But nothing went wrong with my
TiC.struct file (attached below) when I run x nn or any initialization
steps and the following scf circles. There must be some dismatch
between the formats of my case.struct file and struct2cif
program. By the way, I used the Wien2k_10 version and the struct file was
created by the StructGen from the w2web. Does anyone know the
reasons? </FONT></DIV>
<DIV>Thank you for advance!</DIV>
<DIV> </DIV>
<DIV>Error message:</DIV>
<DIV><FONT size=2 face=Verdana><FONT face="Times New Roman">
<DIV>forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write</DIV>
<DIV>Image PC Routine Line Source</DIV>
<DIV>struct2cif 000000000083996F Unknown Unknown Unknown</DIV>
<DIV>struct2cif 0000000000837E52 Unknown Unknown Unknown</DIV>
<DIV>struct2cif 00000000008124F6 Unknown Unknown Unknown</DIV>
<DIV>struct2cif 00000000007E1BC0 Unknown Unknown Unknown</DIV>
<DIV>struct2cif 00000000007E1810 Unknown Unknown Unknown</DIV>
<DIV>struct2cif 00000000007FE811 Unknown Unknown Unknown</DIV>
<DIV>struct2cif 00000000007FDC10 Unknown Unknown Unknown</DIV>
<DIV>struct2cif 0000000000409C26 MAIN__ 62 struct2cif.f</DIV>
<DIV>struct2cif 0000000000409776 Unknown Unknown Unknown</DIV>
<DIV>libc.so.6 0000002A960FB1C1 Unknown Unknown Unknown</DIV>
<DIV>struct2cif 00000000004096AA Unknown Unknown Unknown</DIV></DIV></FONT></FONT>
<DIV><FONT size=2 face=Verdana></FONT> </DIV>
<DIV align=left><FONT color=#c0c0c0 size=2 face=Verdana>2011-08-09
</FONT></DIV><FONT size=2 face=Verdana>
<HR style="WIDTH: 122px; HEIGHT: 2px" align=left SIZE=2>
<DIV>
<DIV> PhD. candidate Zhen Chen</DIV>
<DIV>------------------------------</DIV>
<DIV>Prof. Jianqi Li's group, A06</DIV>
<DIV>
<DIV>Beijing Laboratory of Electron Microscopy </DIV>
<DIV>Institute of Physics </DIV>
<DIV>Chinese Academy of Sciences</DIV>
<DIV>P. O. Box 603 </DIV>
<DIV>Beijing 100190, China</DIV>
<DIV>Tel: 86-10-82648001</DIV>
<DIV>URL: http://www.blem.ac.cn/english/study-A06-1.asp </DIV>
<DIV> zchen@blem.ac.cn</DIV></DIV></DIV></FONT></FONT></DIV></FONT></BODY></HTML>