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<div class="moz-cite-prefix">We don't have your struct file, so we
don't know what is wrong with it.<br>
<br>
Did you enter the structure correctly into Wien2k? R-3 spacegroup
[<a class="moz-txt-link-freetext" href="http://pubs.acs.org/doi/abs/10.1021/ic101140r">http://pubs.acs.org/doi/abs/10.1021/ic101140r</a> ,
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09743.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09743.html</a>]?<br>
<br>
Any 1/3
[<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02017.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02017.html</a>]
or other value problems
[<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06684.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06684.html</a>]?
'x patchsymm' can sometimes catch and fix these problems for you.<br>
<br>
Any previous errors from 'x nn'? If so, make sure you accept the
case.struct_nn that it suggests?<br>
<br>
On 11/16/2013 12:11 PM, Saleem Ayaz wrote:<br>
</div>
<blockquote
cite="mid:1384629071.30424.YahooMailNeo@web121406.mail.ne1.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff;
font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial,
Lucida Grande, sans-serif;font-size:12pt">
<div>Dear users</div>
<div>Please help me. I have the problem in initializtion of the
the compound K10Sn3(P2Se6)4.</div>
<div> <span style="color: rgb(205, 35, 44);">---------- ERROR
------------------</span><br style="color: rgb(205, 35,
44);">
<span style="color: rgb(205, 35, 44);"> ERROR: (multiplicity
of atom 1 )*(number of pointgroup-operations)</span><br
style="color: rgb(205, 35, 44);">
<span style="color: rgb(205, 35, 44);"> ERROR: is NOT =
(number of spacegroup-operations)</span><br style="color:
rgb(205, 35, 44);">
<span style="color: rgb(205, 35, 44);"> ERROR: MULT:
18 ISYM: 1 NSYM 6</span><br
style="color: rgb(205, 35, 44);">
<span style="color: rgb(205, 35, 44);"> ERROR: Check your
struct file with x sgroup </span><br style="color:
rgb(205, 35, 44);">
<span style="color: rgb(205, 35, 44);"> ---------- ERROR
------------------</span><br>
This error repeat for all atoms in same way <br>
</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida
Grande,sans-serif; background-color: transparent; font-style:
normal;">After that I run "x sgroup"<br>
</div>
and copied K10Sn3(P2Se6)4.struct_sgroup to K10Sn3(P2Se6)4.struct
and start initialization. It again give the folling error<br>
<span style="color: rgb(205, 35, 44);">> symmetry
(19:45:14) 0.004u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w</span><br
style="color: rgb(205, 35, 44);">
<span style="color: rgb(205, 35, 44);"> ---------- ERROR
------------------</span><br style="color: rgb(205, 35, 44);">
<span style="color: rgb(205, 35, 44);"> ERROR: (multiplicity of
atom 3 )*(number of pointgroup-operations)</span><br
style="color: rgb(205, 35, 44);">
<span style="color: rgb(205, 35, 44);"> ERROR: is NOT = (number
of spacegroup-operations)</span><br style="color: rgb(205, 35,
44);">
<span style="color: rgb(205, 35, 44);"> ERROR: MULT:
6 ISYM: 6 NSYM 6</span><br style="color:
rgb(205, 35, 44);">
<span style="color: rgb(205, 35, 44);"> ERROR: Check your struct
file with x sgroup </span><br style="color: rgb(205, 35,
44);">
<span style="color: rgb(205, 35, 44);"> ---------- ERROR
------------------</span><br style="color: rgb(205, 35, 44);">
<span style="color: rgb(205, 35, 44);">-----> check in
K10P8Se24Sn3.outputs the symmetry operations, </span><br
style="color: rgb(205, 35, 44);">
<span style="color: rgb(205, 35, 44);"> the point
symmetries and compare with results from sgroup</span><br
style="color: rgb(205, 35, 44);">
<span style="color: rgb(205, 35, 44);">-----> continue with
lstart or edit the K10P8Se24Sn3.struct_st file (c/e/x)</span><br
style="color: rgb(205, 35, 44);">
<span style="color: rgb(205, 35, 44);">c</span><br style="color:
rgb(205, 35, 44);">
<span style="color: rgb(205, 35, 44);">STOP: YOU MUST FIX your
struct file </span><br style="color: rgb(205, 35, 44);">
<span style="color: rgb(205, 35, 44);">[khan@hpc K10P8Se24Sn3]$
</span><br style="color: rgb(205, 35, 44);">
<br>
</div>
<br>
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