<div dir="ltr">Dear Users<div><br></div><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 class=""> inversion
added (non-spinpolarized non-so calculation)</p>

<p class="">  NUMBER OF
K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)</p>

<p class=""> length of
reciprocal lattice vectors:   0.832   0.832  
0.294   6.564   6.564  
2.321</p>

<p class="">  Shift of
k-mesh allowed. Do you want to shift: (0=no, 1=shift)</p>

<p class="">         
12  k-points generated, ndiv=           6           6           2</p>

<p class="">KGEN ENDS</p>

<p class="" 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" src="data:image/gif;base64,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"></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></p><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></div>