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Why aren't my forces relaxing?
Posted: Thu Jul 16, 2020 6:52 am
by jdonnelly87
Hello abinit users,
I'm getting an abort error for NaSn3.
I attached an input and output file.
Any help would be highly appreciated.
Thanks!
Re: Why aren't my forces relaxing?
Posted: Sun Aug 09, 2020 4:27 pm
by ebousquet
Dear jdonnelly87,
Sorry, I did not notice your message before...
Your problem is that you used the toldff flag to stop the SCF, which is using the residual on the forces to stop the SCF. However, all your atomic positions are in high symmetry positions such that all the forces on the atoms are strictly zero by construction. You should use another criterion to stop the SCF cycle, e.g. toldfe, tolvrs, etc.
Best wishes,
Eric