ATAT@WIEN also has a nice interface to generate case.struct files from ATAT generated structures. <div><a href="http://amadm.unileoben.ac.at/software.html">http://amadm.unileoben.ac.at/software.html</a></div><div><a href="http://dx.doi.org/10.1016/j.cpc.2010.01.003">http://dx.doi.org/10.1016/j.cpc.2010.01.003</a></div>
<div><br></div><div>Greg</div><div><br><br><div class="gmail_quote">2011/9/8 Ghosh SUDDHASATTWA <span dir="ltr"><<a href="mailto:ssghosh@igcar.gov.in">ssghosh@igcar.gov.in</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div lang="EN-US" link="blue" vlink="purple">
<div>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">Dear Wien2k users, <u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">I have generated a structure of a
random alloy of Co-Fe of a fixed composition. I want to input the structure of
this alloy in Wien2k with the same lattice vectors and the atomic positions given
below <u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">Can in any way we can do it in
Wien2k? <u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">It is suggested that VASP can do it
but I want to make sure how it could be possible in Wien2k. <u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">Lattice parameters <u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">4.530000 0.000000 0.000000<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">0.000000 4.530000 0.000000<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">0.000000 0.000000 4.530000<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">-1.000000 0.000000 1.000000 lattice
vector<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">-1.000000 1.000000 -1.000000 lattice
vector<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">-1.000000 -2.000000 -1.000000
lattice vector <u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">Atomic positions <u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">-1.500000 0.500000 -0.500000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">-2.000000 -1.000000 -1.000000 Fe<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">-1.500000 -0.500000 -0.500000 Fe<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">-1.000000 0.000000 0.000000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">-1.500000 -1.500000 -0.500000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">-2.000000 0.000000 -1.000000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">-2.500000 -0.500000 -0.500000 Fe<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">-2.000000 0.000000 0.000000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">-2.500000 -1.500000 -0.500000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">-2.000000 -1.000000 0.000000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">-1.500000 -0.500000 0.500000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">-3.000000 -1.000000 -1.000000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">Any suggestions would be very helpful.<u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">Regards <u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">Suddhasattwa <u></u><u></u></span></font></p>
<p class="MsoNormal" style="text-autospace:none"><font size="2" face="Arial"><span style="font-size:10.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
</div>
</div>
<br>_______________________________________________<br>
Wien mailing list<br>
<a 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>
<br></blockquote></div><br></div>