Energy jumps in initial phase of BFGS convergence

[Eduard Elias]

Hi All,

I have a problem minimizing the geometry of my system. I am trying to 
minimize a relatively large system (264 atoms), but using the BFGS 
minimizer it doesn't seem to work. Every time I start the optimization the 
initial phase of the run shows large positive jumps in energy before the 
energy smoothly decreases:

I use a Restart with the default parameters but this doesn't solve this 
initial phase. Furthermore, I am stuck with a walltime of 24h on my 
computer cluster so I cannot simply just let it run for a longer amount of 
time. I have tried using the CG optimizer but, although it always minimizes 
the energy from the start, it is extremely slow. I was wondering if someone 
knows how to restart the geometry optimization in a way that it immediately 
starts to decrease in energy? I attached the input files to this message. 
Thanks in advance!

With kind regards,
Eduard Elias
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