<p dir="ltr">Please only send emails to the list.</p>
<p dir="ltr">Your structure is wrong, RMTs of 1.38 for Te and 0.7 for V never occur for a real material.</p>
<p dir="ltr">When you have the correct structure the core leakage issue will go away. Finding out what you have done wrong is your job.</p>
<p dir="ltr">---<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a><br>
Corrosion in 4D<a href="http://MURI4D.numis.northwestern.edu"> http://MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div class="gmail_quot<blockquote class=" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">Dear Professor
<div><br>
</div>
<div>PFA the struct file and the paper which I have referred.</div>
<div><br>
</div>
<div>Thanking You</div>
<div>Sincerely Yours</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Sun, Jul 26, 2015 at 12:52 PM, 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">
<p dir="ltr">This is in most cases because there is an error in your lattice parameters and/or positions. Please send your struct file.</p>
<p dir="ltr">---<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">http://www.numis.northwestern.edu</a><br>
Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu" target="_blank">http://MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div>
<div>
<div class="gmail_quote">On Jul 26, 2015 01:47, "Sri Muralikrishna Molli, Physics, SSSIHL" <<a href="mailto:muralikrishnamolli@sssihl.edu.in" target="_blank">muralikrishnamolli@sssihl.edu.in</a>> wrote:<br type="attribution">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">Dear All
<div><br>
</div>
<div>Please help me with respect to the following:</div>
<div><br>
</div>
<div><span style="font-size:12.8000001907349px">I am not able to stop core leakage out of MT sphere although I changed the separation energy up to -10 Ry and also increased the RMT upto 1%.</span><br style="font-size:12.8000001907349px">
<br style="font-size:12.8000001907349px">
<br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: 0.042 Te CORE electrons leak out of MT-sphere !!!!</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: touch .lcore and run scf-cycle with core density superposition</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: Or: rerun lstart with lower E-core separation energy </span><br style="font-size:12.8000001907349px">
<br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: 0.042 Te CORE electrons leak out of MT-sphere !!!!</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: touch .lcore and run scf-cycle with core density superposition</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: Or: rerun lstart with lower E-core separation energy </span><br style="font-size:12.8000001907349px">
<br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: 0.042 Te CORE electrons leak out of MT-sphere !!!!</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: touch .lcore and run scf-cycle with core density superposition</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: Or: rerun lstart with lower E-core separation energy </span><br style="font-size:12.8000001907349px">
<br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: 0.042 Te CORE electrons leak out of MT-sphere !!!!</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: touch .lcore and run scf-cycle with core density superposition</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: Or: rerun lstart with lower E-core separation energy </span><br style="font-size:12.8000001907349px">
<br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: 0.066 V CORE electrons leak out of MT-sphere !!!!</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: touch .lcore and run scf-cycle with core density superposition</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: Or: rerun lstart with lower E-core separation energy </span><br style="font-size:12.8000001907349px">
<br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: 0.066 V CORE electrons leak out of MT-sphere !!!!</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: touch .lcore and run scf-cycle with core density superposition</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: Or: rerun lstart with lower E-core separation energy </span><br style="font-size:12.8000001907349px">
<br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: 0.066 V CORE electrons leak out of MT-sphere !!!!</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: touch .lcore and run scf-cycle with core density superposition</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: Or: rerun lstart with lower E-core separation energy </span><br style="font-size:12.8000001907349px">
<br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: 0.066 V CORE electrons leak out of MT-sphere !!!!</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: touch .lcore and run scf-cycle with core density superposition</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">:WARNING: Or: rerun lstart with lower E-core separation energy </span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">LSTART ENDS</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">1.0u 0.0s 0:01.25 85.6% 0+0k 2152+10800io 7pf+0w</span><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Thanks and Regards<br clear="all">
<div><br>
</div>
-- <br>
<div>Muralikrishna M
<div>Assistant Professor</div>
<div>Department of Physics</div>
<div>Sri Sathya Sai Institute of Higher Learning</div>
<div>Prasanthinilayam</div>
<div>India </div>
<div>PIN 515134</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</div>
<br>
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<br>
</blockquote>
</div>
<br>
<br clear="all">
<div><br>
</div>
-- <br>
<div>Muralikrishna M
<div>Assistant Professor</div>
<div>Department of Physics</div>
<div>Sri Sathya Sai Institute of Higher Learning</div>
<div>Prasanthinilayam</div>
<div>India </div>
<div>PIN 515134</div>
</div>
</div>
</div>
</div>