<p dir="ltr">The changes is ETEST/CTEST are not relevant, ignore them.</p>
<p dir="ltr">You probably setup the cell badly, with inappropriate lattice parameters or symmetry. Use a viewer (e.g. Xcrygen) to look at it and check the interatomic distances.</p>
<p dir="ltr">______________________________<br>
Laurence Marks<br>
Dept Mat Sci & Eng<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>
847 491 3996</p>
<div class="gmail_quote">On Jan 22, 2014 3:00 AM, "Muhammad Sajjad" <<a href="mailto:sajjadpu@gmail.com">sajjadpu@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div dir="ltr">Dear Users
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<div>I am running optimization for a ternary half metallic ferromagnet at 75 doping. But I am unable to get the minimum energy point in the parabolic curve. , Gmax is 12, and Rkmax is 7. 100 k-points are given and generated k-points were 12 like this:</div>
<p class="MsoNormal"> symmetry operations without inversion</p>
<p> inversion added (non-spinpolarized non-so calculation)</p>
<p> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)</p>
<p> length of reciprocal lattice vectors: 0.832 0.832 0.294 6.564 6.564 2.321</p>
<p> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)</p>
<p> 12 k-points generated, ndiv= 6 6 2</p>
<p>KGEN ENDS</p>
<p style="margin-bottom:14.15pt">0.000u 0.008s 0:00.00 0.0% 0+0k 0+48io 0pf+0w</p>
<p class="MsoNormal">The opt.graph at -5, 0, 5-------40 is. <img width="16" height="16"></p>
<p class="MsoNormal"><img src="cid:ii_143b9283874f214c" alt="Inline image 2"><br>
</p>
<p class="MsoNormal">In another calculation I have used Gmax is 16, and Rkmax is 8 but the results same. Also I found the there is an irragular up and down fluctuation in CTEST and ETEST like this</p>
<p class="MsoNormal"><img src="cid:ii_143b92c75d9022c1" alt="Inline image 3"><br>
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<p class="MsoNormal"><br>
</p>
<p class="MsoNormal">Please suggest me the possible solution. I have flip the proper spins.</p>
<p class="MsoNormal"><br>
</p>
<p class="MsoNormal">True regards and thanks </p>
<p class="MsoNormal">M. Sajjad</p>
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