Dimensioning or labelling error (ESR calc)

[taylor]

I am trying to run a calculation for a nitrogen hyperfine coupling constant on a large system (C60--C59N). As the attached output shows, there is some problem with the property labels generated for the files. ASCII NULs appear in some labels both in the files and in the labels that are searched for (these are visible when the attached files are viewed in Emacs. I have no idea what is or is not visible in other editors.)

The attached files show the output with error, and the file "available.txt" is a simple list of all property labels on AOPROPER. Note that some of these contain ASCII NULs.

Is this something that can be got around with changing some dimensions in .h files, does anyone know? Or is it a bug that requires reprogramming?

Best regards
Pete

[kennethruud]

Hi, Pete!

Do you need the hyperfine coupling tensors, or do you only want the nitrogen hyperfine coupling? If the latter, you can check out the keyword .ATOMS in the *ESR section (Chapter 30.1.12) to only select the nitrogen atom (and place it first in your molecular input).

I am puzzled by the label you have gotten from the ESR module, as the code seems to generate them correctly as being of the format "SD abc x", whereas in your case the label is only 7 characters long. You may be breaking some boundaries here that would then require some more work to look into. But first test .ATOMS if it otherwise serves your needs.


Best regards,

Kenneth

[taylor]

Errr, I've got .ATOMS specified in the .dal file ?

Best regards
Pete

[kennethruud]

Oops, apparently I can't see the forest for all the trees.

Ok, so it requires that I check whether I still know how to compile the program ......

Kenneth

[taylor]

And I realize should have added that the label does have 8 characters! Not 7. This was my point in the original post --- the label being sought for, like the labels on AOPROPER, have ASCII NULs in them. This comes up in, e.g., Emacs, but I can't speak for what happens when the output file I posted is viewed other ways. A tail on it implies a 7-char label, but this is because it does not show the NUL.

The label it claims it wants but cannot find is
SD 1<NUL>7 x
where for instance in Emacs <NUL> will display as ^@

Best regards
Pete

[taylor]

There are at least two issues that I have uncovered in debugging this, and I think it makes sense to post my findings as a bug report. One could be argued to be an inadequacy, but the other is definitely a bug. So, over to the Bug Reports forum...

Best regards
Pete

[hjaaj]

Hi Pete

I have just submitted a merge request, which I think will fix the problems you observed.

For your job there were two problems. Fermi contact labels were only valid up to 99 atoms, I have now increased that to 999 atoms. The other problem was a code error in generating spin-dipole labels to search for under *ESR when more than 33 atoms (99 coordinates).

All the best, Hans Jørgen.

[taylor]

Just saw this. Thanks for fixing the code in the repository. I posted my solution under Bug Reports last week.

Best regards
Pete