<div dir="ltr">Please <i style="font-weight:bold">read</i> what the message said. The answer is already there.<div><br></div><div>Also, please <i style="font-weight:bold">read</i> the user guide about using forces with mBJ.</div><div><br></div><div>N.B., there is no such thing as "GGA Approach". GGA is a class of functional.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Sep 9, 2018 at 2:51 PM, mitra narimani <span dir="ltr"><<a href="mailto:m.narimani84@gmail.com" target="_blank">m.narimani84@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">



<div>
<div dir="ltr">
<p class="MsoNormal" style="text-align:left;direction:ltr;unicode-bidi:embed;margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"Liberation Serif","serif"">
<span style="font-family:"Times New Roman","serif"">Hello dear users<span></span></span></p>
<p class="MsoNormal" style="text-align:left;direction:ltr;unicode-bidi:embed;margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"Liberation Serif","serif"">
<span style="font-family:"Times New Roman","serif"">I have a problem about mBJ running of monolayer quantum well. I relax my  structure and run it within GGA approach. This process doesnt have any error and everything goes well. But when I run this monolayer
 within mBJGGA approach, in cycles after 8 or 9 the errors occur in lcore with<span></span></span></p>
<p class="MsoNormal" style="text-align:left;direction:ltr;unicode-bidi:embed;margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"Liberation Serif","serif"">
<span style="font-family:"Times New Roman","serif""><span> </span></span></p>
<p class="MsoNormal" style="text-align:left;direction:ltr;unicode-bidi:embed;margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"Liberation Serif","serif"">
<span style="font-family:"Times New Roman","serif"">'CORE' - NSTOP= 362 positive eigenvalue for  4D  Atom:   0 La1             
<span></span></span></p>
<p class="MsoNormal" style="text-align:left;direction:ltr;unicode-bidi:embed;margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"Liberation Serif","serif"">
<span style="font-family:"Times New Roman","serif"">'CORE' - Try to apply a potential shift in case.inc<span></span></span></p>
<p class="MsoNormal" style="text-align:left;direction:ltr;unicode-bidi:embed;margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"Liberation Serif","serif"">
<span style="font-family:"Times New Roman","serif""> in lcore.error file<span></span></span></p>
<p class="MsoNormal" style="text-align:left;direction:ltr;unicode-bidi:embed;margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"Liberation Serif","serif"">
<span style="font-family:"Times New Roman","serif""><span> </span></span></p>
<p class="MsoNormal" style="text-align:left;direction:ltr;unicode-bidi:embed;margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"Liberation Serif","serif"">
<span style="font-family:"Times New Roman","serif"">and<span></span></span></p>
<p class="MsoNormal" style="text-align:left;direction:ltr;unicode-bidi:embed;margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"Liberation Serif","serif"">
<span style="font-family:"Times New Roman","serif""><span> </span></span></p>
<p class="MsoNormal" style="text-align:left;direction:ltr;unicode-bidi:embed;margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"Liberation Serif","serif"">
<span style="font-family:"Times New Roman","serif"">STOP in MINI, FORCES small <span>
</span></span></p>
<p class="MsoNormal" style="text-align:left;direction:ltr;unicode-bidi:embed;margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"Liberation Serif","serif"">
<span style="font-family:"Times New Roman","serif"">in mini.error file<span></span></span></p>
<p class="MsoNormal" style="text-align:left;direction:ltr;unicode-bidi:embed;margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"Liberation Serif","serif"">
<span style="font-family:"Times New Roman","serif""><span> </span></span></p>
<p class="MsoNormal" style="text-align:left;direction:ltr;unicode-bidi:embed;margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"Liberation Serif","serif"">
<span style="font-family:"Times New Roman","serif"">Please help me to solve these errors.<span></span></span></p>
<p class="MsoNormal" style="text-align:left;direction:ltr;unicode-bidi:embed;margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"Liberation Serif","serif"">
<span style="font-family:"Times New Roman","serif"">Best regard.</span></p>
</div>
</div>

</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
</div>