Hello guys,
I´ve trying to simulate a box of bcc Fe to obtain mechanical properties in the presence of magnetism. Therefore, I´m using “atom_style spin” under the spin package. I´m uploading a sample that was created with “atom_style atomic” trough the “read_data” command. I get the error “Incorrect atom format in data file”. I saw a previous thread regarding a similar question (https://lammps.sandia.gov/threads/msg80656.html) but no concrete answer has been given. I would really appreciate if you guys can help me out with this issue. Thank you very much
the advice given (contact the author), however, is a good one. he is cci’d.
the format of the lines in the Atoms section of the data file is different for atom style atomic and atom style spin.
for the latter, it can be inferred from the source code (if you know what to look for). thus atom style spin has the following items:
atom-ID, atom type, magnitude of spin vector, x-, y-, z- coordinate, x-, y-, z-spin orientation
this information is missing in the read_data documentation. sorry about that. with hybrid atom styles it is a bit different, but that is not a problem for you, right?
axel.
Hi,
As Axel noted, the atom_style ‘atomic’ and ‘spin’ are different, and therefore need different formatting of their .data files.
I think an easy way to work through this is to run a LAMMPS example with the atom_style spin declared, and output the associated .data file with the write_data command.
This way, you will be able to easily check the data file format needed for the atom_style spin, and just rework your scripts so that they follow this format.
Thank you very much,
Julien.