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!
Why aren't my forces relaxing?
Moderator: bguster
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jdonnelly87
- Posts: 1
- Joined: Thu Jul 16, 2020 6:30 am
Why aren't my forces relaxing?
- Attachments
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NaSn3firstrelaxation.in- (2.21 KiB) Downloaded 199 times
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- NaSn3firstrelaxation.out
- (144.08 KiB) Downloaded 214 times
Re: Why aren't my forces relaxing?
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
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