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<div class="moz-cite-prefix">I don't see a "save_lapw" step between
"runsp_lapw -p" and "initso_lapw" [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05130.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05130.html</a>
]. Without save_lapw, maybe there is some mixing of non-SO and SO
files that lead to the error, because when I started with just
your struct file and did:<br>
<br>
<div>init_lapw -b -sp -numk 2500</div>
<div>initso_lapw (default settings and no RLOs)<br>
</div>
<div>runsp_lapw -p -so<br>
</div>
<br>
it seemed to run fine without the reported error for the 8 cycles
that I tested it for.<br>
<br>
On 10/29/2014 2:46 AM, Wanxiang Feng wrote:<br>
</div>
<blockquote
cite="mid:01C1530E-2CA2-4732-A35C-F389622DCAF7@bit.edu.cn"
type="cite">
<meta http-equiv="Content-Type" content="text/html;
charset=ISO-8859-1">
Dear Prof. Blaha,
<div><br>
</div>
<div>I used Wien2k_14.2 to calculate the electronic structure of
LaSbTe3 with the spin polarized case and SOC. The <span
class="def" style="background-color: rgb(255, 255, 255);
font-family: Arial, sans-serif; margin-left: 0.1em; color:
rgb(49, 49, 49);">standard </span><span
style="background-color: rgb(255, 255, 255); color: rgb(61,
61, 61); font-family: Arial, sans-serif;">flow is:</span></div>
<div><br>
</div>
<div>init_lapw -b -sp -numk 2500</div>
<div>runsp_lapw -p</div>
<div>initso_lapw</div>
<div>runsp_lapw -p -so</div>
<div><br>
</div>
<div>The “runsp_lapw -p" can <span class="def"
style="background-color: rgb(255, 255, 255); font-family:
Arial, sans-serif; margin-left: 0.1em; color: rgb(49, 49,
49);">normally </span><span style="background-color: rgb(255,
255, 255); color: rgb(61, 61, 61); font-family: Arial,
sans-serif;">finish, but the "runsp_lapw -p -so" always gives
a error “</span><span style="font-family: Menlo; font-size:
11px;">L2main - QTL-B Error</span><span
style="background-color: rgb(255, 255, 255); color: rgb(61,
61, 61); font-family: Arial, sans-serif;">”.</span></div>
<div><br>
</div>
<div>I have searched the mailing list and tried many times to
adjust the linear energy of every atom, but I never succeeded.</div>
<div><br>
</div>
<div>Attachment is the structure file, could you help me to find
out the reason?</div>
<div><br>
</div>
<div>Thanks in advance.</div>
<div><br>
</div>
<div>W. Feng</div>
</blockquote>
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