[DFTB-Plus-User] Code modes and overflow error

[Sang-Yeon Hwang]

Dear the DFTB+ users and developers:I'm trying to compute the vibrational frequencies of my 500-atom molecule composed of H, C, N and O.I had completed geometry relaxation and prepared a `hessian.out` file.But when I try to run `modes`, I always get the following error:Interpreting input file 'modes_in.hsd'--------------------------------------------------------------------------------forrtl: severe (66): output statement overflows record, unit 24, file <my_work_path>/modes_pin.hsdImage              PC                Routine            Line        Source             modes              00000000004C19BC  Unknown               Unknown  Unknownmodes              000000000050B212  Unknown               Unknown  Unknownmodes              00000000005087ED  Unknown               Unknown  Unknownmodes              0000000000412A40  Unknown               Unknown  Unknownmodes              0000000000413E24  Unknown               Unknown  Unknownmodes              000000000040B245  Unknown               Unknown  Unknownmodes              0000000000404A85  Unknown               Unknown  Unknownmodes              0000000000404A1E  Unknown               Unknown  Unknownlibc-2.12.so       0000003587C1ED5D  __libc_start_main     Unknown  Unknownmodes              0000000000404929  Unknown               Unknown  UnknownRunning with `ulimit` didn't solve the problem.When I tested with a simple benzene molecule, the run completed without any error.Does this have to do with the system size?My `hessian.out` has 2250K elements with 35MB file size.Since my system is one well-connected molecule, I don't want to run `modes` for only a subroup of atoms.And one more question: May I know the unit of frequencies written in `vibrations.tag`?I failed to match those with the wavenumber values in the stdout.Thank you for your reading.Regards, Sang-Yeon.
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