<div dir="ltr">How can I upgrade Wien2k 14.2 version?<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Mar 19, 2015 at 4:46 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Most likely this has to do with your version of wien2k AND the compiler/lapack you are using. The blocksize is not taken properly into account in the diagonalization routines.<br>
<br>
As I said before: upgrade your wien2k to version 14.2<br>
(or dig into the old mailing list archive, where this problem was described).<span class=""><br>
<br>
On 03/19/2015 09:38 AM, Khandmaa TS wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Please find my error.<br>
<br>
On Thu, Mar 19, 2015 at 4:34 PM, Peter Blaha<br></span><span class="">
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>> wrote:<br>
<br>
We need some more info.<br>
<br>
Send me the case.scf1 file.<br>
<br>
On 03/19/2015 09:32 AM, Khandmaa TS wrote:<br>
<br>
What should I do now?<br>
<br>
On Thu, Mar 19, 2015 at 4:25 PM, Peter Blaha<br>
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
<mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>><br></span>
<mailto:<a href="mailto:pblaha@theochem." target="_blank">pblaha@theochem.</a>__<a href="http://tuwien.ac.at" target="_blank">tuwi<u></u>en.ac.at</a><div><div class="h5"><br>
<mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>>> wrote:<br>
<br>
This looks ok now.<br>
<br>
On 03/19/2015 09:22 AM, Khandmaa TS wrote:<br>
<br>
TiC<br>
F LATTICE,NONEQUIV.ATOMS: 2<br>
MODE OF CALC=RELA unit=ang<br>
8.178738 8.178738 8.178738 90.000000 90.000000<br>
90.000000<br>
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
MULT= 1 ISPLIT= 2<br>
Ti NPT= 781 R0=0.00005000 RMT= 2.1700 Z:<br>
22.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000<br>
MULT= 1 ISPLIT= 2<br>
C NPT= 781 R0=0.00010000 RMT= 1.7700<br>
Z: 6.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
48 NUMBER OF SYMMETRY OPERATIONS<br>
<br>
...<br>
<br>
<br>
--<br>
<br>
P.Blaha<br>
<br></div></div>
------------------------------<u></u>____--------------------------<u></u>--__--__--------------<span class=""><br>
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</div></div></blockquote><div class="HOEnZb"><div class="h5">
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-- <br>
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P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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