<html><body><div style="color:#000; background-color:#fff; font-family:Courier New, courier, monaco, monospace, sans-serif;font-size:14pt"><div class="" style=""><span class="" style="">Dear Sir </span><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12.727272033691406px;" class="">Luis </span></div><div class="" style="color: rgb(0, 0, 0); font-size: 12.727272033691406px; font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color: transparent;"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12.727272033691406px;" class="">Thanks for your kind reply.</span></div><div class="" style="color: rgb(0, 0, 0); font-size: 12.727272033691406px; font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal;
background-color: transparent;"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12.727272033691406px;" class="">with regards</span></div><div class="" style="color: rgb(0, 0, 0); font-size: 12.727272033691406px; font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color: transparent;"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12.727272033691406px;" class="">sikander</span></div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: Courier New, courier, monaco, monospace, sans-serif; font-size: 14pt;" class=""> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;" class=""> <div dir="ltr" class="" style=""> <font size="2"
face="Arial" class="" style=""> On Friday, May 30, 2014 3:41 PM, Luis Ogando <lcodacal@gmail.com> wrote:<br class="" style=""> </font> </div> <br class="" style=""><br class="" style=""> <div class="" style=""><div id="yiv5382482495" class="" style=""><div class="" style=""><div dir="ltr" class="" style="">Hi Sikander,<div class="" style=""><br clear="none" class="" style=""></div><div style="" class=""> Try to accept the case.struct suggested by sgroup and see what happens.</div><div style="" class=""> Other option is to use "x patchsymm" and use the case.struct generated.</div>
<div style="" class=""> You have a problem with the symmetry operations. Have you edited the case.struct keeping the previous symmetry operations ?</div><div style="" class=""> All the best,</div><div style="" class=""> Luis </div></div>
<div class="" style=""><br clear="none" class="" style=""><br clear="none" class="" style=""><div class="" style="">2014-05-30 10:08 GMT-03:00 sikandar azam <span dir="ltr" class="" style=""><<a rel="nofollow" shape="rect" ymailto="mailto:sikandar_hu@yahoo.com" target="_blank" href="mailto:sikandar_hu@yahoo.com" class="" style="">sikandar_hu@yahoo.com</a>></span>:<br clear="none" class="" style=""><blockquote class="" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div class="" id="yiv5382482495yqt21884" style=""><div class="" style=""><div style="color:#000;background-color:#fff;font-family:Courier New, courier, monaco, monospace, sans-serif;font-size:14pt;" class=""><div class="" style="">Dear All</div><div class="" style="">I am doing the initialization but getting this problem, </div><div class="" style=""> check in dddd.outputsgroup for proper symmetry, compare</div>
<div class="" style=""> with your struct file and later with dddd.outputs</div><div class="" style=""> sgroup has also produced a new struct file based on your old one.</div><div class="" style=""> If you see warnings above, consider to use the newly generated</div>
<div class="" style=""> struct file, which you can view (edit) now.</div><div class="" style="">-----> continue with symmetry (old case.struct) or use/edit dddd.struct_sgroup ? (c/e)</div><div class="" style="">c</div><div class="" style="">> symmetry (15:05:32) 0.000u 0.008s 0:00.02 0.0% 0+0k 256+64io 1pf+0w</div>
<div class="" style=""> ---------- ERROR ------------------</div><div class="" style=""> ERROR: (multiplicity of atom 1 )*(number of pointgroup-operations)</div><div class="" style=""> ERROR: is NOT = (number of spacegroup-operations)</div><div class="" style=""> ERROR: MULT: 4 ISYM: 2 NSYM 4</div>
<div class="" style=""> ERROR: Check your struct file with x sgroup</div><div class="" style=""> ---------- ERROR ------------------</div><div class="" style=""> ---------- ERROR ------------------</div><div class="" style=""> ERROR: (multiplicity of atom 2 )*(number of
pointgroup-operations)</div><div class="" style=""> ERROR: is NOT = (number of spacegroup-operations)</div><div class="" style=""> ERROR: MULT: 4 ISYM: 2 NSYM 4</div><div class="" style=""> ERROR: Check your struct file with x sgroup</div>
<div class="" style=""> ---------- ERROR ------------------</div><div class="" style=""> ---------- ERROR ------------------</div><div class="" style=""> ERROR: (multiplicity of atom 3 )*(number of pointgroup-operations)</div><div class="" style=""> ERROR: is NOT = (number of spacegroup-operations)</div>
<div class="" style=""> ERROR: MULT: 4 ISYM: 2 NSYM 4</div><div class="" style=""> ERROR: Check
your struct file with x sgroup</div><div class="" style=""> ---------- ERROR ------------------</div><div class="" style=""> ---------- ERROR ------------------</div><div class="" style=""> ERROR: (multiplicity of atom 4 )*(number of pointgroup-operations)</div>
<div class="" style=""> ERROR: is NOT = (number of spacegroup-operations)</div><div class="" style=""> ERROR: MULT: 4 ISYM: 2 NSYM 4</div><div class="" style=""> ERROR: Check your struct file with x sgroup</div><div class="" style=""> ---------- ERROR ------------------</div>
<div class="" style=""> ---------- ERROR ------------------</div><div class="" style=""> ERROR: (multiplicity of atom 5 )*(number of pointgroup-operations)</div><div class="" style=""> ERROR: is NOT = (number of spacegroup-operations)</div><div class="" style=""> ERROR: MULT: 4 ISYM: 2 NSYM 4</div>
<div class="" style=""> ERROR: Check your struct file with x sgroup</div><div class="" style=""> ---------- ERROR ------------------</div><div class="" style=""> ---------- ERROR ------------------</div><div class="" style=""> ERROR: (multiplicity of atom 6 )*(number of pointgroup-operations)</div>
<div class="" style=""> ERROR: is NOT = (number of spacegroup-operations)</div><div class="" style=""> ERROR: MULT: 4 ISYM: 2 NSYM 4</div><div class="" style=""> ERROR: Check your struct file with
x sgroup</div><div class="" style=""> ---------- ERROR ------------------</div><div class="" style=""> ---------- ERROR ------------------</div><div class="" style=""> ERROR: (multiplicity of atom 7 )*(number of pointgroup-operations)</div><div class="" style=""> ERROR: is NOT = (number of spacegroup-operations)</div>
<div class="" style=""> ERROR: MULT: 4 ISYM: 2 NSYM 4</div><div class="" style=""> ERROR: Check your struct file with x sgroup</div><div class="" style=""> ---------- ERROR ------------------</div><div class="" style=""><br clear="none" class="" style=""></div><div style="color:rgb(0,0,0);font-size:19.09090805053711px;font-family:'Courier New', courier, monaco, monospace, sans-serif;font-style:normal;background-color:transparent;" class="">
Please help
me.</div><div style="color:rgb(0,0,0);font-size:19.09090805053711px;font-family:'Courier New', courier, monaco, monospace, sans-serif;font-style:normal;background-color:transparent;" class="">with regards</div><div style="color:rgb(0,0,0);font-size:19.09090805053711px;font-family:'Courier New', courier, monaco, monospace, sans-serif;font-style:normal;background-color:transparent;" class="">
sikander</div><div class="" style=""><br clear="none" class="" style=""></div><div class="" style=""><br clear="none" class="" style=""></div></div></div></div><br clear="none" class="" style="">_______________________________________________<br clear="none" class="" style="">
Wien mailing list<br clear="none" class="" style="">
<a rel="nofollow" shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at" class="" style="">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none" class="" style="">
<a rel="nofollow" shape="rect" target="_blank" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" class="" style="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none" class="" style="">
SEARCH the MAILING-LIST at: <a rel="nofollow" shape="rect" target="_blank" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" class="" style="">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none" class="" style="">
<br clear="none" class="" style=""></blockquote></div><br clear="none" class="" style=""></div></div></div><br class="" style=""><div class="" id="yqt52985" style="">_______________________________________________<br clear="none" class="" style="">Wien mailing list<br clear="none" class="" style=""><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at" class="" style="">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none" class="" style=""><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank" class="" style="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none" class="" style="">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank" class="" style="">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none" class=""
style=""></div><br class="" style=""><br class="" style=""></div> </div> </div> </div> </div></body></html>