<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<div class="moz-cite-prefix">You can try changing the IFFT
parameters in case.in0 according to the info at the link:<br>
<br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016784.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016784.html</a><br>
<br>
On 5/25/2013 11:55 PM, Muhammad Sajjad wrote:<br>
</div>
<blockquote
cite="mid:CA+9d70VVvKXSdJCgThX2ft-4P=XbiANHZ3jKmi+wZ1Fgou9SVw@mail.gmail.com"
type="cite">Dear Wien2k Members
<div><br>
</div>
<div>I am performing optimization of a ternary alloy. I used the
values -5, 0 and 5. for the first two values, it runs quite well
but occurs in the third value and it is </div>
<div><br>
</div>
<div><b><span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">ERROR
status in OPT1_vol___5.0</span><br
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">>
stop error</span><br
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<br
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">XCPOT3
- Error</span><br
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">in
cycle 2 ETEST: 0 CTEST: 0</span><br
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">MIXER
END</span><br
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">CORE
END</span><br
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">CORE
END</span><br
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">LAPW2
END</span><br
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">LAPW2
END</span><br
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">LAPW1
END</span><br
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">LAPW1
END</span><br
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">LAPW0
END</span></b></div>
<div><span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"><br>
</span></div>
<div>One more information that I used the command <b><i>runsp_lapw
-cc 0.00001 -in1new 2 -i 40</i></b> in edit optimize.job.
Can someone please let me know why this error appears and what
is its solution?</div>
<div><br>
</div>
<div>Wit thanks in advance</div>
<div>M. Sajjad</div>
</blockquote>
<br>
</body>
</html>