<div dir="ltr"><div>Hi,<br></div> I think structure is correct because it has run successfully in quantum espresso. In the initialization I am getting this warning:<br> Commandline: <b>x symmetry </b><br>
Program input is: <b>""</b>
<br>
<br>
<pre> alpha(2) .gt. 91.0; reset to 90.1
0.0u 0.0s 0:00.00 0.0% 0+0k 0+48io 0pf+0w
<br><br><br></pre><pre>Is it reason for the error? How can I find alpha(2)? In which file?<br><br><br></pre><pre>Regards<br></pre><pre>wasim<br></pre><pre><br>
</pre><br><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Apr 8, 2015 at 1:05 PM, Lyudmila Dobysheva <span dir="ltr"><<a href="mailto:lyuka17@mail.ru" target="_blank">lyuka17@mail.ru</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">On 08.04.2015 09:55, wasim raja Mondal wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
SECLR4 - Error<br>
</blockquote>
<br>
Such an error in older versions of WIEN had appeared sometimes because of (IMHO) unexpected orthogonality of basis which, maybe occasionally, appeared when one reduced interatomic distances.<br>
I would make the following:<br>
1) take the earliest version of WIEN<br>
2) make a fresh directory and copy there the last struct and initialization files, reproduce the error under fresh WIEN,<br>
play with parameters in order to clear the problem,<br>
3) meanwhile, search the mailing list with the words SECLR4 - Error and see how it was solved earlier<br>
4) send us more information if you fail.<br>
<br>
You may also try slightly different lattice parameters, with a hope that this will help.<br>
By the way, make "x nn" and check if there is no overlapping for this struct file.<br>
<br>
Best wishes<br>
Lyudmila Dobysheva<br>
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