[ase-users] Preconditioned LBFGS - RuntimeError: a1 too small, giving up

[Ulrik Leffers]

Hi,


I've run into some issues when running the preconditioned LBFGS optimisation on a YLaS3 structure with 20 atoms in its unit cell. It runs about 100 iterations before giving the error, "RuntimeError: a1 too small, giving up". However, it only actually seems to do anything within the first 75 iterations; I tried to plot the energy of the system and the positions of the atoms in the gui, everything is constant from this point. I have attached the script as well as the slurm output and the trajectory file from the optimisation. Any help as to how this error can be avoided would be much appreciated.


Best regards,


Ulrik.
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