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<DIV><FONT size=2 face=Verdana>Dear Prof. Stefaan Cottenier and Prof. Peter
Blaha,</FONT></DIV>
<DIV> Thank you for your quick reply to my questions.
</DIV>
<DIV style="TEXT-INDENT: 2em">I also noted
the differences of executed commands between cif2struct and
struct2cif as Stefaan mentioned. I checked the source files about
these two routines carefully, and found that there is an isolated directory
named SRC_cif2struct for cif2struct, but the struct2cif source files
(struct2cif.f et al.) are both included in SRC_trig and SRC_pairhess
and they are not the same either. I got the clue for the
command (x struct2cif) from the README file in SRC_pairhess, so I
guess the executable struct2cif file may come from the files in
SRC_pairhess.</DIV>
<DIV> Thank you! </DIV>
<DIV> </DIV>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana>2011-08-12 </FONT></DIV>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana><FONT
color=#000000>------------------------------</FONT></FONT></DIV>
<DIV>³ÂÕð <FONT color=#000080> </FONT>
<DIV> 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>
<HR color=#b5c4df SIZE=1>
</DIV></DIV></DIV></DIV>
<DIV><FONT size=2 face=Verdana></FONT> </DIV>
<DIV><FONT size=2 face=Verdana>
<DIV></DIV>
<DIV></DIV>
<DIV>----------------------------------------------------------------------</DIV>
<DIV></DIV>
<DIV>>Message: 1</DIV>
<DIV>>Date: Tue, 09 Aug 2011 09:03:10 +0200</DIV>
<DIV>>From: Peter Blaha <pblaha@theochem.tuwien.ac.at></DIV>
<DIV>>Subject: Re: [Wien] struct2cif</DIV>
<DIV>>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at></DIV>
<DIV>>Message-ID: <4E40DBAE.2030701@theochem.tuwien.ac.at></DIV>
<DIV>>Content-Type: text/plain; charset=UTF-8; format=flowed</DIV>
<DIV></DIV>
<DIV>>I tried your attached struct file and my struct2cif works fine.</DIV>
<DIV></DIV>
<DIV>>Update your WIEN2k version.</DIV>
<DIV></DIV>
<DIV>>Am 09.08.2011 03:54, schrieb ZhenChen:</DIV>
<DIV>> Dear Wien2k users,</DIV>
<DIV>> 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.</DIV>
<DIV>> 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</DIV>
<DIV>> 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</DIV>
<DIV>> anyone know the reasons?</DIV>
<DIV>> Thank you for advance!</DIV>
<DIV>> Error message:</DIV>
<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>> 2011-08-09</DIV>
<DIV>> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------</DIV>
<DIV>> PhD. candidate Zhen Chen</DIV>
<DIV>> ------------------------------</DIV>
<DIV>> Prof. Jianqi Li's group, A06</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>
<DIV>> _______________________________________________</DIV>
<DIV>> Wien mailing list</DIV>
<DIV>> Wien@zeus.theochem.tuwien.ac.at</DIV>
<DIV>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</DIV>
<DIV></DIV>
<DIV>-- </DIV>
<DIV></DIV>
<DIV> P.Blaha</DIV>
<DIV>--------------------------------------------------------------------------</DIV>
<DIV>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna</DIV>
<DIV>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698</DIV>
<DIV>Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/</DIV>
<DIV>--------------------------------------------------------------------------</DIV>
<DIV></DIV>
<DIV></DIV>
<DIV></DIV>
<DIV></DIV>
<DIV>>Message: 3</DIV>
<DIV>>Date: Wed, 10 Aug 2011 16:57:12 +0800</DIV>
<DIV>>From: "ZhenChen" <zchen@blem.ac.cn></DIV>
<DIV>>Subject: Re: [Wien] struct2cif</DIV>
<DIV>>To: "wien" <wien@zeus.theochem.tuwien.ac.at></DIV>
<DIV>>Message-ID: <201108101657120151512@blem.ac.cn></DIV>
<DIV>>Content-Type: text/plain; charset="gb2312"</DIV>
<DIV></DIV>
<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>>Maybe someone else also came across this problem, and I hope this email will have some help for you. </DIV>
<DIV>>Thank you for your attention!</DIV>
<DIV></DIV>
<DIV>>2011-08-10</DIV>
<DIV></DIV>
<DIV></DIV>
<DIV></DIV>
<DIV>>?? </DIV>
<DIV>>PhD. candidate Zhen Chen</DIV>
<DIV>>------------------------------</DIV>
<DIV>>Prof. Jianqi Li's group, A06</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>
<DIV></DIV>
<DIV></DIV>
<DIV></DIV>
<DIV>>Message: 4</DIV>
<DIV>>Date: Wed, 10 Aug 2011 12:11:10 +0200</DIV>
<DIV>>From: Stefaan Cottenier <Stefaan.Cottenier@UGent.be></DIV>
<DIV>>Subject: Re: [Wien] struct2cif</DIV>
<DIV>>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at></DIV>
<DIV>>Message-ID: <4E42593E.1020404@UGent.be></DIV>
<DIV>>Content-Type: text/plain; charset=ISO-8859-1; format=flowed</DIV>
<DIV></DIV>
<DIV></DIV>
<DIV>> If I just type struct2cif case.struct , then the problem</DIV>
<DIV>> 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>
<DIV>>Right -- I ran into this 'problem' some time ago as well. To make it </DIV>
<DIV>>extra confusing: the opposite command 'cif2struct' has not to be run by </DIV>
<DIV>>'x'...</DIV>
<DIV></DIV>
<DIV>>To wrap it up:</DIV>
<DIV></DIV>
<DIV>>Converting mycif.cif into mycif.struct (can be ran in any directory):</DIV>
<DIV>>cif2struct mycif.cif</DIV>
<DIV></DIV>
<DIV>>Converting case.struct into case.cif (assuming a directory with the name </DIV>
<DIV>>'case'):</DIV>
<DIV>>x struct2cif</DIV>
<DIV></DIV>
<DIV>>Stefaan</DIV>
<DIV></DIV>
<DIV></DIV>
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