<div dir="ltr"><div>Thanks, Prof. Marks,</div><div><br></div><div>I apologize for my mistake but it was at line number 22 so as a non-coding background Wien2k user I could not get it.</div><div>Thanks for the updated file.</div><div><br></div><div><br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><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"><br></span></div>Regards</div><div>Bhamu</div><div><br></div><div><br></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Sun, Aug 19, 2018 at 12:03 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"><div dir="ltr">No it needs to be Jac<b>o</b>bian not Jacbian. Use the attached.<div><br></div><div>N.B., the bug only effects the line "write(21,100)Jacobian(1:<wbr>NJacs) " which could give a NaN and crash with some compilation options (not the Wien2k defaults).</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Aug 19, 2018 at 1:23 AM, Dr. K. C. Bhamu <span dir="ltr"><<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@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">
<div>Okay,</div>
<div>The available part of the code is;</div>
<div><br>
</div>
<div>
<div>
<div class="gmail_extra">!<br>
Jacbian=0<br>
! <br>
rel1=0.5D0<br>
rel2=1.D0-rel1<br>
if(.not.HaveDiags)then<br>
rel2=1.D0<br>
rel1=0.D0<br>
if(verbose)write(21,101)'Diago<wbr>nal Reset'<br>
! else<br>
! if(verbose)write(21,101)'Diago<wbr>nal Used'<br>
endif</div>
<div class="gmail_extra"><br>
</div>
<div class="gmail_extra"><br>
</div>
<div class="gmail_extra"><u>Maybe we need to make a change as below:</u></div>
<div class="gmail_extra"><br>
</div>
<div class="gmail_extra">!<br>
<font size="2"><span style="color:rgb(0,0,255)"><b>! <br>
</b></span></font></div>
<div class="gmail_extra"><font size="2"><span style="color:rgb(0,0,255)"><b> Jacbian=0</b></span></font><br>
rel1=0.5D0<br>
rel2=1.D0-rel1<br>
if(.not.HaveDiags)then<br>
rel2=1.D0<br>
rel1=0.D0<br>
if(verbose)write(21,101)'Diago<wbr>nal Reset'<br>
! else<br>
! if(verbose)write(21,101)'Diago<wbr>nal Used'<br>
endif<br>
<br>
</div><div><div class="m_-7311853481941909172h5">
<div class="gmail_extra"><br>
</div>
<div class="gmail_extra"><br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Sun, Aug 19, 2018 at 11:01 AM, 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:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">No, add the line Jacobian=0 before it. Do not delete the line rel1=0.5, that will lead to chaos.</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Sun, Aug 19, 2018 at 12:10 AM, Dr. K. C. Bhamu <span dir="ltr">
<<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div dir="ltr">
<div>In wien2k_18.1 Line number 24 is " rel1=0.5D0"</div>
<div>You advised changing " rel1=0.5D0" to "Jacobian=0". Right?<br>
</div>
<div class="gmail_extra"><br clear="all">
<div>
<div class="m_-7311853481941909172m_637226842335069125gmail-m_-8609582494843861699m_-1617528141009175113gmail_signature">
<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"><br>
</span></div>
<div dir="ltr"><span style="font-size:12.8px"><br>
</span></div>
<div dir="ltr"><span style="font-size:12.8px"><br>
</span></div>
Happy Sunday!!</div>
<div dir="ltr"><br>
</div>
<div dir="ltr"><br>
</div>
<div>regards</div>
<div>Bhamu</div>
<div><br>
</div>
<div><br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<div class="gmail_quote">On Mon, Aug 13, 2018 at 8:34 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:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Line 24 of ScaleDiag.F, please change to
<div>
<div> Jacobian=0 </div>
<div><br>
</div>
<div>(It was a typo, the version shipped has "Jacbian")</div>
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