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Dear Prof Blaha<br>
<br>
The shift to the left seems to be a Netscape e-mail bug: in the e-mail
I sent all lines starting with a blank character are shifted to the
left, including the local rotation marices.<br>
<br>
The struct file actually used is attached as a ZIP file.<br>
<br>
The "'NN' - nnn too small" problem does not occur for smaller struct
files (eg only two inequivalent atoms).<br>
<br>
Regards<br>
<br>
Enrico Lombardi<br>
<br>
<br>
Peter Blaha wrote:
<blockquote
cite="midPine.LNX.4.58.0410010816390.10948@susi.theochem.tuwien.ac.at"
type="cite">
<blockquote type="cite">
<pre wrap="">I recently reran a Wien2k_01 calculation using Wien2k_04 (after using
100atomfix). In Wien2k_01 the calculation ran fine, however using Wien2k_04,
lapw1c crashes immediately with the following error message
'NN' - nnn too small
This occurs both for wien2k compiled using ifc70 / mkl60 as well as when using
--------- N in diamond 64 (2x2x2 fcc) with wien2k
P 20
RELA
13.206546 13.206546 13.206546 90.000000 90.000000 90.000000
ATOM -1: X= 0.0000000 Y= 0.0000000 Z= 0.0000000
MULT= 1 ISPLIT= 4
C NPT= 781 R0=.000100000 RMT= 1.38000 Z: 6.00000
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
ATOM -2: X= 0.0002972 Y= 0.4998519 Z= 0.0002972
MULT= 3 ISPLIT= 8
-2: X= 0.4998519 Y= 0.0002972 Z= 0.0002972
-2: X= 0.0002972 Y= 0.0002972 Z= 0.4998519
</pre>
</blockquote>
<pre wrap=""><!---->
Check your struct file! At least the one above is not valid.
The atomic positions of the equivalent atoms (after MULT) are shifted to
the left!
PS: Upgrade mkl60 to 70, it's significant faster (and free).
P.Blaha
--------------------------------------------------------------------------
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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