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Dear Prof Blaha<br>
<br>
Editing nn.f by hand solved the problem for lapw1c. <br>
<br>
NNN also needs to be set to 10000 in SRC_mixer/nn.f (same problem as in
lapw1).<br>
(Using siteconfig only modified NNN in mixer (not in SRC_lapw1), but
even then did not recompile mixer)<br>
<br>
However, when mixer is virtually finished running it now gives the
following error message:<br>
--------------<br>
Input/Output Error 148: Invalid character<br>
<br>
In Procedure: scfana<br>
At Line: 147<br>
<br>
Statement: Formatted READ<br>
Unit: Internal File<br>
Record Number: 1<br>
<br>
Current I/O Buffer:<br>
<br>
:ITE13: 13. ITERATION<br>
!<br>
<br>
-------------<br>
<br>
As a point of interest, is there any reason why NNN=5000 was sufficient
in Wien2k_01 while NNN=10000 is needed in Wien2k_04?<br>
<br>
Regards<br>
Enrico Lombardi<br>
<br>
<br>
Peter Blaha wrote:<br>
<blockquote
cite="midPine.LNX.4.58.0410051639360.7269@susi.theochem.tuwien.ac.at"
type="cite">
<blockquote type="cite">
<pre wrap="">The struct file actually used is attached as a ZIP file.
The "'NN' - nnn too small" problem does not occur for smaller struct files
(eg only two inequivalent atoms).
</pre>
</blockquote>
<pre wrap=""><!---->
I could verify your problem. Big surprise that nobody else experienced this
before.
Anyway, simply increase NNN to 10000 in SRC_lapw1/nn.f, recompile
(either using siteconfig) or make/make complex and cp lapw1/c ..
I'll update the source with the next release.
Regards
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: <a class="moz-txt-link-abbreviated" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a class="moz-txt-link-freetext" href="http://info.tuwien.ac.at/theochem/">http://info.tuwien.ac.at/theochem/</a>
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</pre>
</blockquote>
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