<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:24px"><div id="yui_3_16_0_1_1440746967725_5712"><span>Dear Marzieh,</span></div><div id="yui_3_16_0_1_1440746967725_5712" dir="ltr">Running "x patchsymm" sometime can solve the rounding errors of positions. But, maybe your structure file is not correctly created at all. In this case, patchsymm cannot fix the problem, as the structure file is basically wrong. Creating a correct structure file is a fundamental and private task which would not be expected to be done by the others. The comment of Peter were valuable and enough, if you got it and try to fix the problem yourself. </div><div id="yui_3_16_0_1_1440746967725_5712" dir="ltr"><br></div><div id="yui_3_16_0_1_1440746967725_5712" dir="ltr">Anyway I suggest before making a supercell, try to see whether you can run your converted cif file or not. If not, try to first convert correctly the cif file to a correct structure file. To this end, you can apply cif2struct script on your desired cif file, <a href="http://www.crystallography.net/cod/cif/9/01/12/9011274.cif" style="background-color: rgb(255, 255, 255);" id="yui_3_16_0_1_1440746967725_7706" class="">9011274.cif</a>--in this way pay attention to the warning message of "<span style="font-family: Menlo; font-size: 20px;" id="yui_3_16_0_1_1440746967725_8243" class="">unknown element: OT, type in correct name :".</span></div><div id="yui_3_16_0_1_1440746967725_5712" dir="ltr"><span style="font-family: Menlo; font-size: 20px;" class=""><br></span></div><div id="yui_3_16_0_1_1440746967725_5712" dir="ltr">After converting the file, you would also pay attention to RMT errors, and more importantly symmetry and sgroup warnings. Furthermore, for your case you would be careful about leakage in lstart due to existing P atoms in your case -- maybe -6.0 Ry is not suitable for the P atoms.</div><div id="yui_3_16_0_1_1440746967725_5712" dir="ltr"><br></div><div id="yui_3_16_0_1_1440746967725_5712" dir="ltr">Finally, if you could run the structure file, you can try to make a supercell from your case. I hope that in this case, your problem will be eventually fixed.</div><div id="yui_3_16_0_1_1440746967725_5712" dir="ltr"><br></div><div id="yui_3_16_0_1_1440746967725_5712" dir="ltr">Good luck, <br></div><div id="yui_3_16_0_1_1440746967725_5712" dir="ltr"><span style="font-family: Menlo; font-size: 20px;" class="" id="yui_3_16_0_1_1440746967725_12738"> </span> </div><div></div><div id="yui_3_16_0_1_1440746967725_5713" dir="ltr">Sincerely yours,<br></div><div class="signature" id="yui_3_16_0_1_1440746967725_5714">S. Jalali<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Associate Professor of Physics,<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. :+98-031-3793 2435<br>Office :+98-031-3793 4776<br>Fax No. :+98-031-3793 2800<br>E-mail <br> :<a rel="nofollow" target="_blank" href="mailto:sjalali@sci.ui.ac.ir" id="yui_3_16_0_1_1440746967725_5753">sjalali@sci.ui.ac.ir</a><br> :<a rel="nofollow" target="_blank" href="mailto:sjalali@phys.ui.ac.ir">sjalali@phys.ui.ac.ir</a><br> :<a rel="nofollow" target="_blank" href="mailto:saeid.jalali.asadabadi@gmail.com">saeid.jalali.asadabadi@gmail.com</a><br> :<a rel="nofollow" target="_blank" href="mailto:s_jalali_a@yahoo.com" id="yui_3_16_0_1_1440746967725_5754">s_jalali_a@yahoo.com</a><br>Homepage :<a rel="nofollow" target="_blank" href="http://sci.ui.ac.ir/%7Esjalali" id="yui_3_16_0_1_1440746967725_5755">http://sci.ui.ac.ir/~sjalali</a><br>www :<a rel="nofollow" target="_blank" href="http://www.ui.ac.ir/" id="yui_3_16_0_1_1440746967725_5756">http://www.ui.ac.ir</a><br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/</div> <br><div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 24px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"> <font size="2" face="Arial"> On Friday, August 28, 2015 8:14 AM, Marzieh Gh <mghoohestani18@gmail.com> wrote:<br> </font> </div> <br><br> <div class="y_msg_container">Dear Prof.Blaha<br>I am running supercell of KTiOPO4 (direction z) using 9011274.cif file<br>but I got Error in DSTART:<br>Error in DSTART<br>'ROTDEF' - no symmetry operation found.<br>'ROTDEF' - for jatom, index 1 2<br>'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791<br>'ROTDEF' - atomposition of index 0.6254302 0.2215070 0.0955792<br><br>You said: In the positions of your struct file there are some<br>"rounding errors":<br>You should be able to find this from the error messages:<br>> 'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791<br>> 'ROTDEF' - atomposition of index 0.6254302 0.2215070 0.0955792<br>So look for these positions:<br>> ATOM 1: X=0.37456984 Y=0.77849296 Z=0.34557914<br>> MULT= 4 ISPLIT= 8<br>> ATOM 1: X=0.62543016 Y=0.22150704 Z=0.09557915 <--<br>> ATOM 1: X=0.12543016 Y=0.27849296 Z=0.09557915 <--<br>> ATOM 1: X=0.87456984 Y=0.72150704 Z=0.34557914<br>obviously, this should be always 14 (or 15), but not mixed.<br>The same occurs for atoms 25 and 26 !<br><br>I don’t know I do things , to edit struct file or do some things or... .<br>How do change I my struct file? What do I do?<br>please help me<br>Best Regards,<br><br><br>-- <br>Marzieh Ghoohestani<br>PhD Student of Computational Nano Physics<br>Nano Research Center, Department of Physics<br>University of Technology, Isfahan, Iran<br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br><br><br></div> </div> </div> </div></div></body></html>