Problem with gaussian .log files
dmaratanes opened this issue · 2 comments
Hi, I'm having some trouble when trying to open some .log files from a gaussian calculated transition state and trying to visualize the vibrations. It opens the structure but it doesn't recognise the vibrations and no vibration modes appear, also the lattice vectors origin shows as 0.0, 0.0, 0.0.
The messages that appear when opening the file are:
line 2155, in loadxyz
parse_g16(xyz_file_path)
line 706, in parse_g16
nvib,natom = count_atom(container)
^^^^^^^^^^^^^^^^^^^^^
line 169, in count_atom
natom = f2[0] - f1[0] - 1
~~^^^
IndexError: list index out of range
Do you have any idea what the problem might be and how to fix it?
Thanks
Could you please share that gaussian output file? I can take a look into this. ^^
Sure, it would be files similar to this one. Maybe it has something to do with the system having Ir atoms, because in other systems with no metals it worked fine for me
example.log