[xcrysden] Runtime error in rendering the Fermi surface

Martin Kroeker martin at ruby.chemie.uni-freiburg.de
Wed Dec 9 09:27:28 CET 2015


Glad to know you got it working somehow. It could be interesting to
compare the files if you still have the one from the mpi calculation:
At least it occurs to me that the current wn_readbakgen code makes some rather
optimistic assumptions about the layout of the file it tries to read,
skipping a line here and there because it "knows" that there will be a
table heading like "weights of k-points" on it without actually checking.
Any additional output like "hi, this is your friendly mpi version" is
sure to throw it off balance.

Regards,
Martin
> 
> 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.
> 
> Thanks for all your suggestions.
> 
> Regards,
> Fermin
> 
> 2015-12-08 23:33 GMT+08:00 Martin Kroeker <
> martin at ruby.chemie.uni-freiburg.de>:
> 
> > > I have searched around the line "weight of sum" but haven't discovered
> > any
> > > stars. It looks like this:
> > Then it would appear (to me at least) that the program is expecting to
> > read more than 354 entries and hits the word "sum" while still trying to
> > obtain numbers. The number of irreducible k-point indices in the file is
> > read from one of the first lines however. Not sure if I am confused or
> > the program is, perhaps something went wrong when you joined the output
> > files ?
> > >
> > >
> > >  weights of k-points:
> > >        1       1    1.000000    0.002841
> > >        2       2    2.000000    0.005682
> > >        3       3    2.000000    0.005682
> > >        4       4    2.000000    0.005682
> > >        5       5    2.000000    0.005682
> > >        6       6    2.000000    0.005682
> > >        ........
> > >      349     481    1.000000    0.002841
> > >      350     482    2.000000    0.005682
> > >      351     483    2.000000    0.005682
> > >      352     484    2.000000    0.005682
> > >      353     485    2.000000    0.005682
> > >      354     486    2.000000    0.005682
> > >   sum of weights:     2.000000
> > >   internal and cartesian k-vectors:
> > >    0.00000   0.00000   0.00000             0.00000   0.00000   0.00000
> > >    0.00000   0.00000   0.09091             0.00000   0.00000   0.03085
> > >    0.00000   0.00000   0.18182             0.00000   0.00000   0.06170
> > >    0.00000   0.00000   0.27273             0.00000   0.00000   0.09256
> > >  ........
> > >
> > > I also browsed through the whole file and it looks like all the numbers
> > are
> > > properly printed.
> > >
> > > Regards,
> > > Fermin
> > >
> > > 2015-12-08 17:54 GMT+08:00 Martin Kroeker <
> > > martin at ruby.chemie.uni-freiburg.de>:
> > >
> > > > Sorry, I did not check the code at first - at line 125 of
> > wn_readbakgen.f
> > > > it
> > > > tries to read the table that follows the "weights of k-points:" line in
> > > > the case.outputkgen, so the problem area is probably many lines from
> > the
> > > > end of the file. Try searching the file for the "sum of weights:" label
> > > > that follows the table - perhaps either the values in the k-point index
> > > > column
> > > > above it are replaced by stars or the "sum of weights:" line appears
> > > > earlier than expected (too few lines in the table for whatever reason)
> > > >
> > > > > Hi Dr. Kroeker,
> > > > >
> > > > > Thanks for the reply.
> > > > > Do you mean the file "case.outputkgen"? I checked this one and it
> > looks
> > > > ok.
> > > > > Here is some lines by the end of the file:
> > > > >      0.50000     0.37500     0.90909              703.99998
> > 527.99999
> > > > > 1279.99996
> > > > >      0.50000     0.50000     0.00000              703.99998
> > 703.99998
> > > > >    0.00000
> > > > >      0.50000     0.50000     0.09091              703.99998
> > 703.99998
> > > > >  128.00000
> > > > >      0.50000     0.50000     0.18182              703.99998
> > 703.99998
> > > > >  255.99999
> > > > >      0.50000     0.50000     0.27273              703.99998
> > 703.99998
> > > > >  383.99999
> > > > >      0.50000     0.50000     0.36364              703.99998
> > 703.99998
> > > > >  511.99999
> > > > >      0.50000     0.50000     0.45455              703.99998
> > 703.99998
> > > > >  639.99998
> > > > >
> > > > > Regards,
> > > > > Fermin
> > > > >
> > > > >
> > > > > 2015-12-08 16:31 GMT+08:00 Martin Kroeker <
> > > > > martin at ruby.chemie.uni-freiburg.de>:
> > > > >
> > > > > > > *"At line 125 of file wn_readbakgen.f (unit=8,
> > > > file='case.outputkgen').
> > > > > > > Fortran runtime error: Bad integer for item 1 in list input"*
> > > > > >
> > > > > > Can you check the (end of the) file for anything non-numeric in the
> > > > first
> > > > > > column ?
> > > > > > Old-style fortran programs have the nasty habit of printing stars
> > > > instead
> > > > > > of
> > > > > > digits if the number is bigger than the fixed field width
> > allocated to
> > > > > > it in the code, e.g. if the program tries to print the band number
> > with
> > > > > > a maximum of five characters you will see
> > 99998...99999...*****...*****
> > > > > >
> > > > > >
> > > > > > --
> > > > > > Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
> > > > > > c/o Prof.Dr. Caroline Roehr
> > > > > > Institut fuer Anorganische und Analytische Chemie der Universitaet
> > > > Freiburg
> > > > > >
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> > > > > >
> > > >
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> > > >
> > > > --
> > > > Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
> > > > c/o Prof.Dr. Caroline Roehr
> > > > Institut fuer Anorganische und Analytische Chemie der Universitaet
> > Freiburg
> > > >
> > > > _______________________________________________
> > > > XCrySDen mailing list
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> >
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> >
> > --
> > Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
> > c/o Prof.Dr. Caroline Roehr
> > Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
> >
> > _______________________________________________
> > XCrySDen mailing list
> > XCrySDen at democritos.it
> > http://www.democritos.it/mailman/listinfo/xcrysden
> >

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-- 
Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg



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