[EXTERNAL] Re: Use of read_data command with spin atom type - Incorrect atom format

Hi Julien,

I definitely could use just “hybrid charge spin”. I went with “full” at first just because my data file generator was in that style and I was a bit lazy to change it according to the documentation. I didn’t know it impacted so much in the processing time, so I might as well change it with the corrections necessary. Thanks for the advice.

I’m sending attached my script and data file, because they are a bit big to be copy/pasted here. It starts with atom and system definitions, then it goes all the way through minimization and some dynamics (that should be working, because I tried them before adding spin) and then spin dynamics at the end (which is indicated on the file), so you probably want to check just that beginning and this very end.

Take as long as you need, I’m not in such a hurry. Enjoy your vacation!
Thank you very much for your time,
Daniel Vieira

data.Fe3O4spin.bulk (38.8 KB)

in.Fe3O4spin.bulk (5.73 KB)