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<DIV><FONT face=Arial size=2>Hello Nicholas,</FONT></DIV>
<DIV><FONT face=Arial size=2>Your structure file is probably wrong. You should
not have so many atom positions for a cubic structure. You might find an example
for your space group form 'Examples' in Wien directory.</FONT></DIV>
<DIV><FONT face=Arial size=2>Hope this helps.</FONT></DIV>
<DIV><FONT face=Arial size=2>Chandrika</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
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style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=dimakis@husky.panam.edu
href="mailto:dimakis@husky.panam.edu">Nicholas Dimakis</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A
title=wien@zeus.theochem.tuwien.ac.at
href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</A>
</DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Thursday, October 26, 2006 3:47
AM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] Duplicate atoms found
Error</DIV>
<DIV><BR></DIV><!-- Converted from text/plain format --><BR><BR>
<P><FONT size=2>Hello<BR>I am trying to test wien2k on a Pt (100) cluster. I
used Fm-3m as space group,<BR>a=b=c=3.92 Angs as lattice parameters. This is
the part of output of outputnn program.<BR><BR><BR><BR> NAMED ATOM:
Pt1 Z changed to IATNR+999 to determine
equivalency<BR>Pt1 NPT=
781 R0=0.00000500 RMT= 2.5000 Z:
78.0<BR>
1.0000000 0.0000000
0.0000000<BR>
0.0000000 1.0000000
0.0000000<BR>
0.0000000 0.0000000 1.0000000<BR>
2 0.00000000 0.50000000
0.50000000<BR>
1<BR> NAMED ATOM: Pt2 Z changed to
IATNR+999 to determine
equivalency<BR>Pt2 NPT=
781 R0=0.00050000 RMT= 2.5000 Z:
78.0<BR>
0.0000000 0.0000000
0.0000000<BR>
0.0000000 0.0000000
0.0000000<BR>
0.0000000 0.0000000 0.0000000<BR>
3 0.50000000 0.00000000
0.50000000<BR>
1<BR> NAMED ATOM: Pt2 Z changed to
IATNR+999 to determine
equivalency<BR>Pt2 NPT=
781 R0=0.00050000 RMT= 2.5000 Z:
78.0<BR>
0.0000000 0.0000000
0.0000000<BR>
0.0000000 0.0000000
0.0000000<BR>
0.0000000 0.0000000 0.0000000<BR>
4 0.50000000 0.50000000
0.00000000<BR>
1<BR> NAMED ATOM: Pt4 Z changed to
IATNR+999 to determine
equivalency<BR>Pt4 NPT=
781 R0=0.00050000 RMT= 2.5000 Z:
78.0<BR>
0.0000000 0.0000000
0.0000000<BR>
0.0000000 0.0000000
0.0000000<BR>
0.0000000 0.0000000 0.0000000<BR> Bravais
Matrix:<BR>
0.00000
0.50000
0.50000<BR>
0.50000
0.00000
0.50000<BR>
0.50000
0.50000
0.00000<BR><BR>................................<BR>................................<BR><BR><BR><BR>LISTING
of INDEX of all EQUIVALENT ATOMS:<BR><BR> ATOM: 1 and
ATOM: 1 are equivalent<BR><BR> ATOM: 2 and
ATOM: 2 are equivalent<BR><BR> ATOM: 3 and
ATOM: 3 are equivalent<BR><BR> ATOM: 4 and
ATOM: 4 are equivalent<BR><BR><BR> ATOM KIND:
1 OLD and NEW MULTIPLICITY: 1
1<BR><BR> ATOM KIND: 2 OLD and NEW
MULTIPLICITY: 1 1<BR><BR> ATOM
KIND: 3 OLD and NEW MULTIPLICITY:
1 1<BR><BR> ATOM KIND: 4 OLD and NEW
MULTIPLICITY: 1 1<BR><BR><BR><BR>But when
i run x sgroup i get<BR><BR><BR>Error: duplicated atoms found! Atoms #1 and #2
coincide.<BR>Error: duplicated atoms found! Atoms #1 and #2 coincide.<BR>diff:
Pt_test.outputsgroup: No such file or directory<BR>diff:
Pt_test.outputsgroup1: No such file or directory<BR>Error: duplicated atoms
found! Atoms #1 and #2 coincide.<BR>0.000u 0.000s 0:00.00
0.0% 0+0k 0+0io 0pf+0w<BR>error:
command /home/user1/Wien2k/sgroup -wi Pt_test.struct -wo
Pt_test.struct_sgroup -set-TOL=0.00001
failed<BR><BR><BR><BR><BR>Any ideas
?<BR><BR><BR>Thanks<BR><BR><BR><BR><BR><BR><BR>Nikolaos Dimakis<BR>Assistant
Professor<BR>Physics and Geology<BR>University of Texas-Pan
American<BR><BR></FONT></P>
<P>
<HR>
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