Dear Gavin<div>Thank you. Now the calculation is running well.</div><div>Regards</div><div>M. Sajjad<br><br><div class="gmail_quote">On Sun, May 26, 2013 at 10:45 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<div>Change third line<br>
<br>
48 48 72 1.0 1<br>
<br>
to <br>
<br>
0 0 0 2.0 1<br>
<br>
or change IFFT-factor to 3<br>
<br>
48 48 72 3.0 1<div class="im"><br>
<br>
On 5/26/2013 7:27 AM, Muhammad Sajjad wrote:<br>
</div></div>
<blockquote type="cite">Dear Gavin
<div>Thank you for your guidance. I am sorry to say that I can not
find the relative solution or might be I am following your
instruction in wrong way. I am displaying the data that OPT.in0
contains in my case</div><div class="im">
<div><br>
</div>
<div>
<div><b>TOT 11 (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ,
29:revTPSS, 46:HTBS)</b></div>
<div><b>NR2V IFFT (R2V)</b></div>
<div><b> <a href="tel:48%20%C2%A048%20%C2%A072%20%C2%A0%20%C2%A01.00%20%C2%A01" value="+14848721001" target="_blank">48 48 72 1.00 1</a> min IFFT-parameters,
enhancement factor, iprint</b></div>
</div>
<div>
<div class="gmail_quote">
<div><br>
</div>
<div>According to the link <a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016784.html" target="_blank">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016784.html</a> </div>
<div>how should I change this file.</div>
<div>With Regards</div>
<div>M. SAJJAD <br>
</div>
</div>
</div>
</div></blockquote>
<br>
</div>
<br>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br></blockquote></div><br></div>