<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">As the error shows, the IFFTz value of
2 is less than 2*(KKKz+1) = 4, where KKKz is 1. In case.in0, you
could increase the IFFTz or IFFTfactor or the recommend way is to
set all three values of IFFTx,y,z to 0 to let Wien2k try to
redetermine the values for IFFTx,y,z.<br>
<br>
On 6/30/2013 6:49 AM, Tuo Cai wrote:<br>
</div>
<blockquote
cite="mid:2c8d63.4be3.13f9558790e.Coremail.tcai11b@imr.ac.cn"
type="cite">
<div><br>
</div>
Dear wien2k users,
<div><br>
</div>
<div>I have calculated a structure of 66 atoms, however, when it
run in lapw0, error was coming.</div>
<div>
<div><br>
</div>
<div>Error in LAPW0</div>
<div> 'SETFF1' - ifft too small in xcpot3</div>
<div> 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3
</div>
<div> 'SETFF1' - KKK= 0 0 1
</div>
<div> 'SETFF1' - IIx= 0 0 1
</div>
<div> 'SETFF1' - IFFT= 20**** 2 </div>
</div>
<div><br>
</div>
<div>Thanks a lot!</div>
<div><br>
</div>
<div>Tuo Cai</div>
<div><br>
</div>
<div><span>--<br>
<div>▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲</div>
<div>Tuo Cai （Ph.D. candidate 2011）</div>
<div><a moz-do-not-send="true"
href="http://www.synl.ac.cn/org/mat/zzf.asp"
target="_blank">Materials Fatigue and Fracture Division,</a></div>
<div><a moz-do-not-send="true" href="http://www.synl.ac.cn/"
target="_blank">Shenyang National Laboratory for Materials
Science,</a></div>
<div><a moz-do-not-send="true" href="http://www.imr.cas.cn/"
target="_blank">Institute of Metal Research, Chinese
Academy of Sciences,</a></div>
<div>72 Wenhua Road, Shenyang, 110016, P. R. China</div>
<div>Tel: +86-24-83978023</div>
<div>Email: <a moz-do-not-send="true"
href="mailto:tcai11b@imr.ac.cn" target="_blank">tcai11b@imr.ac.cn</a>;
<a moz-do-not-send="true" href="mailto:tuocai@gmail.com"
target="_blank">tuocai@gmail.com</a></div>
<div>▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲▲</div>
</span></div>
</blockquote>
<br>
</body>
</html>