<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>>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"><<a href="mailto:martin@ruby.chemie.uni-freiburg.de" target="_blank">martin@ruby.chemie.uni-freiburg.de</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">> I have searched around the line "weight of sum" but haven't discovered any<br>
> 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 "sum" 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">><br>
><br>
> weights of k-points:<br>
> 1 1 1.000000 0.002841<br>
> 2 2 2.000000 0.005682<br>
> 3 3 2.000000 0.005682<br>
> 4 4 2.000000 0.005682<br>
> 5 5 2.000000 0.005682<br>
> 6 6 2.000000 0.005682<br>
> ........<br>
> 349 481 1.000000 0.002841<br>
> 350 482 2.000000 0.005682<br>
> 351 483 2.000000 0.005682<br>
> 352 484 2.000000 0.005682<br>
> 353 485 2.000000 0.005682<br>
> 354 486 2.000000 0.005682<br>
> sum of weights: 2.000000<br>
> internal and cartesian k-vectors:<br>
> 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000<br>
> 0.00000 0.00000 0.09091 0.00000 0.00000 0.03085<br>
> 0.00000 0.00000 0.18182 0.00000 0.00000 0.06170<br>
> 0.00000 0.00000 0.27273 0.00000 0.00000 0.09256<br>
> ........<br>
><br>
> I also browsed through the whole file and it looks like all the numbers are<br>
> properly printed.<br>
><br>
> Regards,<br>
> Fermin<br>
><br>
> 2015-12-08 17:54 GMT+08:00 Martin Kroeker <<br>
> <a href="mailto:martin@ruby.chemie.uni-freiburg.de">martin@ruby.chemie.uni-freiburg.de</a>>:<br>
><br>
> > Sorry, I did not check the code at first - at line 125 of wn_readbakgen.f<br>
> > it<br>
> > tries to read the table that follows the "weights of k-points:" line in<br>
> > the case.outputkgen, so the problem area is probably many lines from the<br>
> > end of the file. Try searching the file for the "sum of weights:" label<br>
> > that follows the table - perhaps either the values in the k-point index<br>
> > column<br>
> > above it are replaced by stars or the "sum of weights:" line appears<br>
> > earlier than expected (too few lines in the table for whatever reason)<br>
> ><br>
> > > Hi Dr. Kroeker,<br>
> > ><br>
> > > Thanks for the reply.<br>
> > > Do you mean the file "case.outputkgen"? I checked this one and it looks<br>
> > ok.<br>
> > > Here is some lines by the end of the file:<br>
> > > 0.50000 0.37500 0.90909 703.99998 527.99999<br>
> > > 1279.99996<br>
> > > 0.50000 0.50000 0.00000 703.99998 703.99998<br>
> > > 0.00000<br>
> > > 0.50000 0.50000 0.09091 703.99998 703.99998<br>
> > > 128.00000<br>
> > > 0.50000 0.50000 0.18182 703.99998 703.99998<br>
> > > 255.99999<br>
> > > 0.50000 0.50000 0.27273 703.99998 703.99998<br>
> > > 383.99999<br>
> > > 0.50000 0.50000 0.36364 703.99998 703.99998<br>
> > > 511.99999<br>
> > > 0.50000 0.50000 0.45455 703.99998 703.99998<br>
> > > 639.99998<br>
> > ><br>
> > > Regards,<br>
> > > Fermin<br>
> > ><br>
> > ><br>
> > > 2015-12-08 16:31 GMT+08:00 Martin Kroeker <<br>
> > > <a href="mailto:martin@ruby.chemie.uni-freiburg.de">martin@ruby.chemie.uni-freiburg.de</a>>:<br>
> > ><br>
> > > > > *"At line 125 of file wn_readbakgen.f (unit=8,<br>
> > file='case.outputkgen').<br>
> > > > > Fortran runtime error: Bad integer for item 1 in list input"*<br>
> > > ><br>
> > > > Can you check the (end of the) file for anything non-numeric in the<br>
> > first<br>
> > > > column ?<br>
> > > > Old-style fortran programs have the nasty habit of printing stars<br>
> > instead<br>
> > > > of<br>
> > > > digits if the number is bigger than the fixed field width allocated to<br>
> > > > it in the code, e.g. if the program tries to print the band number with<br>
> > > > a maximum of five characters you will see 99998...99999...*****...*****<br>
> > > ><br>
> > > ><br>
> > > > --<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<br>
> > Freiburg<br>
> > > ><br>
> > > > _______________________________________________<br>
> > > > XCrySDen mailing list<br>
> > > > <a href="mailto:XCrySDen@democritos.it">XCrySDen@democritos.it</a><br>
> > > > <a href="http://www.democritos.it/mailman/listinfo/xcrysden" rel="noreferrer" target="_blank">http://www.democritos.it/mailman/listinfo/xcrysden</a><br>
> > > ><br>
> ><br>
> > > _______________________________________________<br>
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> ><br>
> > --<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>
> ><br>
> > _______________________________________________<br>
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> ><br>
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<br>
--<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>
<br>
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</div></div></blockquote></div><br></div>