<div dir="ltr">Hi Dr. Kroeker,<div><br></div><div>Yep. The error seems coming from the way that I put the output1 files together after a mpi+k point paralleled run. I tried the post calculation using k point parallelization only and put the files together as cat case.output1_$i&gt;&gt;case.output1. Everything works fine now.</div><div><br></div><div>Thanks for all your suggestions.</div><div><br></div><div>Regards,</div><div>Fermin</div></div><div class="gmail_extra"><br><div class="gmail_quote">2015-12-08 23:33 GMT+08:00 Martin Kroeker <span dir="ltr">&lt;<a href="mailto:martin@ruby.chemie.uni-freiburg.de" target="_blank">martin@ruby.chemie.uni-freiburg.de</a>&gt;</span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">&gt; I have searched around the line &quot;weight of sum&quot; but haven&#39;t discovered any<br>
&gt; stars. It looks like this:<br>
</span>Then it would appear (to me at least) that the program is expecting to<br>
read more than 354 entries and hits the word &quot;sum&quot; while still trying to<br>
obtain numbers. The number of irreducible k-point indices in the file is<br>
read from one of the first lines however. Not sure if I am confused or<br>
the program is, perhaps something went wrong when you joined the output<br>
files ?<br>
<div class="HOEnZb"><div class="h5">&gt;<br>
&gt;<br>
&gt;  weights of k-points:<br>
&gt;        1       1    1.000000    0.002841<br>
&gt;        2       2    2.000000    0.005682<br>
&gt;        3       3    2.000000    0.005682<br>
&gt;        4       4    2.000000    0.005682<br>
&gt;        5       5    2.000000    0.005682<br>
&gt;        6       6    2.000000    0.005682<br>
&gt;        ........<br>
&gt;      349     481    1.000000    0.002841<br>
&gt;      350     482    2.000000    0.005682<br>
&gt;      351     483    2.000000    0.005682<br>
&gt;      352     484    2.000000    0.005682<br>
&gt;      353     485    2.000000    0.005682<br>
&gt;      354     486    2.000000    0.005682<br>
&gt;   sum of weights:     2.000000<br>
&gt;   internal and cartesian k-vectors:<br>
&gt;    0.00000   0.00000   0.00000             0.00000   0.00000   0.00000<br>
&gt;    0.00000   0.00000   0.09091             0.00000   0.00000   0.03085<br>
&gt;    0.00000   0.00000   0.18182             0.00000   0.00000   0.06170<br>
&gt;    0.00000   0.00000   0.27273             0.00000   0.00000   0.09256<br>
&gt;  ........<br>
&gt;<br>
&gt; I also browsed through the whole file and it looks like all the numbers are<br>
&gt; properly printed.<br>
&gt;<br>
&gt; Regards,<br>
&gt; Fermin<br>
&gt;<br>
&gt; 2015-12-08 17:54 GMT+08:00 Martin Kroeker &lt;<br>
&gt; <a href="mailto:martin@ruby.chemie.uni-freiburg.de">martin@ruby.chemie.uni-freiburg.de</a>&gt;:<br>
&gt;<br>
&gt; &gt; Sorry, I did not check the code at first - at line 125 of wn_readbakgen.f<br>
&gt; &gt; it<br>
&gt; &gt; tries to read the table that follows the &quot;weights of k-points:&quot; line in<br>
&gt; &gt; the case.outputkgen, so the problem area is probably many lines from the<br>
&gt; &gt; end of the file. Try searching the file for the &quot;sum of weights:&quot; label<br>
&gt; &gt; that follows the table - perhaps either the values in the k-point index<br>
&gt; &gt; column<br>
&gt; &gt; above it are replaced by stars or the &quot;sum of weights:&quot; line appears<br>
&gt; &gt; earlier than expected (too few lines in the table for whatever reason)<br>
&gt; &gt;<br>
&gt; &gt; &gt; Hi Dr. Kroeker,<br>
&gt; &gt; &gt;<br>
&gt; &gt; &gt; Thanks for the reply.<br>
&gt; &gt; &gt; Do you mean the file &quot;case.outputkgen&quot;? I checked this one and it looks<br>
&gt; &gt; ok.<br>
&gt; &gt; &gt; Here is some lines by the end of the file:<br>
&gt; &gt; &gt;      0.50000     0.37500     0.90909              703.99998    527.99999<br>
&gt; &gt; &gt; 1279.99996<br>
&gt; &gt; &gt;      0.50000     0.50000     0.00000              703.99998    703.99998<br>
&gt; &gt; &gt;    0.00000<br>
&gt; &gt; &gt;      0.50000     0.50000     0.09091              703.99998    703.99998<br>
&gt; &gt; &gt;  128.00000<br>
&gt; &gt; &gt;      0.50000     0.50000     0.18182              703.99998    703.99998<br>
&gt; &gt; &gt;  255.99999<br>
&gt; &gt; &gt;      0.50000     0.50000     0.27273              703.99998    703.99998<br>
&gt; &gt; &gt;  383.99999<br>
&gt; &gt; &gt;      0.50000     0.50000     0.36364              703.99998    703.99998<br>
&gt; &gt; &gt;  511.99999<br>
&gt; &gt; &gt;      0.50000     0.50000     0.45455              703.99998    703.99998<br>
&gt; &gt; &gt;  639.99998<br>
&gt; &gt; &gt;<br>
&gt; &gt; &gt; Regards,<br>
&gt; &gt; &gt; Fermin<br>
&gt; &gt; &gt;<br>
&gt; &gt; &gt;<br>
&gt; &gt; &gt; 2015-12-08 16:31 GMT+08:00 Martin Kroeker &lt;<br>
&gt; &gt; &gt; <a href="mailto:martin@ruby.chemie.uni-freiburg.de">martin@ruby.chemie.uni-freiburg.de</a>&gt;:<br>
&gt; &gt; &gt;<br>
&gt; &gt; &gt; &gt; &gt; *&quot;At line 125 of file wn_readbakgen.f (unit=8,<br>
&gt; &gt; file=&#39;case.outputkgen&#39;).<br>
&gt; &gt; &gt; &gt; &gt; Fortran runtime error: Bad integer for item 1 in list input&quot;*<br>
&gt; &gt; &gt; &gt;<br>
&gt; &gt; &gt; &gt; Can you check the (end of the) file for anything non-numeric in the<br>
&gt; &gt; first<br>
&gt; &gt; &gt; &gt; column ?<br>
&gt; &gt; &gt; &gt; Old-style fortran programs have the nasty habit of printing stars<br>
&gt; &gt; instead<br>
&gt; &gt; &gt; &gt; of<br>
&gt; &gt; &gt; &gt; digits if the number is bigger than the fixed field width allocated to<br>
&gt; &gt; &gt; &gt; it in the code, e.g. if the program tries to print the band number with<br>
&gt; &gt; &gt; &gt; a maximum of five characters you will see 99998...99999...*****...*****<br>
&gt; &gt; &gt; &gt;<br>
&gt; &gt; &gt; &gt;<br>
&gt; &gt; &gt; &gt; --<br>
&gt; &gt; &gt; &gt; Dr. Martin Kroeker            <a href="mailto:martin@ruby.chemie.uni-freiburg.de">martin@ruby.chemie.uni-freiburg.de</a><br>
&gt; &gt; &gt; &gt; c/o Prof.Dr. Caroline Roehr<br>
&gt; &gt; &gt; &gt; Institut fuer Anorganische und Analytische Chemie der Universitaet<br>
&gt; &gt; Freiburg<br>
&gt; &gt; &gt; &gt;<br>
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&gt; &gt; &gt; &gt;<br>
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&gt; &gt;<br>
&gt; &gt; --<br>
&gt; &gt; Dr. Martin Kroeker            <a href="mailto:martin@ruby.chemie.uni-freiburg.de">martin@ruby.chemie.uni-freiburg.de</a><br>
&gt; &gt; c/o Prof.Dr. Caroline Roehr<br>
&gt; &gt; Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg<br>
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--<br>
Dr. Martin Kroeker            <a href="mailto:martin@ruby.chemie.uni-freiburg.de">martin@ruby.chemie.uni-freiburg.de</a><br>
c/o Prof.Dr. Caroline Roehr<br>
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg<br>
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</div></div></blockquote></div><br></div>