Why aren't my forces relaxing?

structure determination,...

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jdonnelly87
Posts: 1
Joined: Thu Jul 16, 2020 6:30 am

Why aren't my forces relaxing?

Post by jdonnelly87 » Thu Jul 16, 2020 6:52 am

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!
Attachments
NaSn3firstrelaxation.in
(2.21 KiB) Downloaded 48 times
NaSn3firstrelaxation.out
(144.08 KiB) Downloaded 41 times

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Why aren't my forces relaxing?

Post by ebousquet » Sun Aug 09, 2020 4:27 pm

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

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