<div dir="ltr"><div><div><div>Many many thanks to you Prof. Laurence Marks.<img goomoji="360" style="margin: 0px 0.2ex; vertical-align: middle;" src="cid:360@goomoji.gmail"><br><br></div>It realy worked. I am doing calculation on an Oxychloride compound with hexagonal cell. In VASP and LMTO there were no such problems. But when I tried in WIEN2k I got that problem .<br>
<br></div>That is exactly due to the reason what you said .<br><br></div><span style="color:rgb(255,0,0)"><font size="4"><b>Thanks again.</b></font></span> <img goomoji="338" style="margin: 0px 0.2ex; vertical-align: middle;" src="cid:338@goomoji.gmail"><br>
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</div><div class="gmail_extra"><br><br><div class="gmail_quote">On 11 February 2013 19:52, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">My best guess is that you have atomic positions such as 0.3333 0.6667<br>
which have to be 0.33333333 0.66666667, i.e. high accuracy.<br>
<br>
This problem is patched in more recent versions, and you are using a<br>
very old version.<br>
<br>
Of course, since you have opted not to provide sufficient information<br>
about your structure this is just a guess, and could well be wrong. If<br>
you want sensible responses you MUST provide more information.<br>
<div class="HOEnZb"><div class="h5"><br>
On Mon, Feb 11, 2013 at 8:06 AM, Santu Baidya <<a href="mailto:santubaidya2009@gmail.com">santubaidya2009@gmail.com</a>> wrote:<br>
> Dear wien2k users,<br>
> I am using wien2k version 07.3 (Release 13/8/2007). I am facing a<br>
> problem in initial structure generation for a crystal with hexagonal unit<br>
> cell (space group:P6_3/mmc). I used w2web to generate the structure with<br>
> space group P6_3/mmc (194) with lattice parameters of hexagonal cell a=b and<br>
> c and gamma=120 deg. The coordinates of atoms were also given for hexagonal<br>
> cell.<br>
><br>
> But after generating the case.struct few of the equivalent positions are<br>
> same and as a result I am getting more no. of equivalent atoms corresponding<br>
> to an ineqivalent position than original no. of eqivalent atoms (as can be<br>
> seen from wyckoff positions)<br>
><br>
> When I ran init_lapw I found the following error:<br>
><br>
>> sgroup (17:17:30) Error: duplicated atoms found! Atoms #3 and #9<br>
>> coincide.<br>
> diff: case.outputsgroup: No such file or directory<br>
> Error: duplicated atoms found! Atoms #3 and #9 coincide.<br>
> 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w<br>
> error: command /opt/WIEN_NEW/sgroup -wi case.struct -wo case.struct_sgroup<br>
> -set-TOL=0.00001 failed<br>
><br>
> Could any one please tell me about what is the reason behind it. I searched<br>
> previuos wien2k mails regarding such problems with heaxagonal cell but I<br>
> could not find such problem. From rhombohedral cell it is mentioned that<br>
> lattice parameters should be given in hexagonal units. But is there any such<br>
> restrictions over hexagonal unit cell.<br>
><br>
> Please tell me if there is any solution of this problem.<br>
><br>
><br>
> Thanks in advance.<br>
><br>
> Santu Baidya<br>
> SRF,<br>
> SNBNCBS<br>
> kolkata-700098<br>
><br>
><br>
> "The happiest people do not always have the best of all, they simply<br>
> appreciate what they find on their way!!!" SANTU<br>
<br>
<br>
<br>
</div></div><span class="HOEnZb"><font color="#888888">--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what<br>
nobody else has thought"<br>
Albert Szent-Gyorgi<br>
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</font></span></blockquote></div><br><br clear="all"><br>-- <br><b>"The happiest people do not always have the best of
all,</b>
<b> they simply appreciate what they find on
their way!!!" SANTU<br></b>
</div>